pulsesequence()
{
/* DECLARE VARIABLES */
char pw11[MAXSTR], /* off resonance 1-1 type proton excitation pulse */
URA[MAXSTR], /* Setup for U-imino - U-H6 */
CYT[MAXSTR], /* Setup for C-imino - C-H6 */
CP[MAXSTR], /* CP H->N transfer */
INEPT[MAXSTR], /* INEPT H->N transfer */
C13refoc[MAXSTR], /* C13 pulse in middle of t1*/
f1180[MAXSTR]; /* Flag to start t1 @ halfdwell */
int t1_counter;
double tau1, /* t1 delay */
lambda = 0.94/(4.0*getval("JCH")), /* 1/4J C-H INEPT delay */
lambdaN = 0.94/(4.0*getval("JNH")), /* 1/4J N-H INEPT delay */
tCC = 1.0/(4.0*getval("JCC")), /* 1/4J C-C INEPT delay */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfC, /* maximum fine power when using pwC pulses */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
rfN, /* maximum fine power when using pwN pulses */
compN = getval("compN"), /* adjustment for N15 amplifier compression */
tpwr = getval("tpwr"), /* power for H1 pulses */
pw = getval("pw"), /* H1 90 degree pulse length at tpwr */
rfH, /* maximum fine power when using pw pulses */
compH = getval("compH"), /* adjustment for H1 amplifier compression */
tof_75, /* tof shifted to 7.5 ppm for H4-N4 transfer */
tof_12, /* tof shifted to 12 ppm for H3-N3 transfer */
dof_169, /* dof shifted to 169 ppm for N3-C4 transfer */
dof_140, /* dof shifted to 140 ppm for C4-C5-C6 transfer and DEC1 */
dof2_97, /* dof2 shifted to 97 ppm for H4-N4 and N4-C4 transfer */
dof2_160, /* dof2 shifted to 160 ppm for H3-N3 and N3-C4 transfer */
/* p_d is used to calculate the isotropic mixing */
p_d, /* 50 degree pulse for DIPSI-3 at rfdC-rfdN-rfdH */
rfdC, /* fine C13 power for 1.9 kHz rf for 500MHz magnet */
rfdN, /* fine N15 power for 1.9 kHz rf for 500MHz magnet */
rfdH, /* fine H1 power for 1.9 kHz rf for 500MHz magnet */
ncyc_hn = getval("ncyc_hn"), /* number of pulsed cycles in HN half-DIPSI-3 */
ncyc_nc = getval("ncyc_nc"), /* number of pulsed cycles in NC DIPSI-3 */
sw1 = getval("sw1"),
grecov = getval("grecov"),
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs, /* power for the pwHs ("rna_H2Osinc") pulse */
pwHs2 = getval("pwHs2"), /* H1 90 degree pulse length at tpwrs2 */
tpwrs2, /* power for the pwHs2 square pulse */
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gt3 = getval("gt3"),
gzlvl4 = getval("gzlvl4"),
gt4 = getval("gt4"),
gzlvl5 = getval("gzlvl5"),
gt5 = getval("gt5"),
gzlvlr = getval("gzlvlr");
getstr("pw11",pw11);
getstr("URA",URA);
getstr("CYT",CYT);
getstr("CP",CP);
getstr("INEPT",INEPT);
getstr("C13refoc",C13refoc);
getstr("f1180",f1180);
/* LOAD PHASE TABLE */
settable(t1,2,phi1);
settable(t3,8,phi3);
settable(t4,4,phi4);
settable(t5,16,phi5);
if ( CP[A] == 'y' )
settable(t10,8,rec1);
if ( INEPT[A] == 'y' )
settable(t10,16,rec2);
/* INITIALIZE VARIABLES */
/* maximum fine power for pwC pulses */
rfC = 4095.0;
/* maximum fine power for pwN pulses */
rfN = 4095.0;
/* maximum fine power for pw pulses */
rfH = 4095.0;
/* different offset values tof=H2O, dof=110ppm, dof2=200ppm */
tof_75 = tof + 2.5*sfrq; /* tof shifted to nH2 */
tof_12 = tof + 7.0*sfrq; /* tof shifted to nH */
dof_169 = dof + 59*dfrq; /* dof shifted to C4 */
dof_140 = dof + 30*dfrq; /* dof shifted to C6 */
dof2_160 = dof2 - 40*dfrq2; /* dof2 shifted to Nh */
dof2_97 = dof2 - 103*dfrq2; /* dof2 shifted to Nh2 */
/* 1.9 kHz DIPSI-3 at 500MHz*/
p_d = (5.0)/(9.0*4.0*1900.0*(sfrq/500.0)); /* 1.9 kHz DIPSI-3 at 500MHz*/
/* fine C13 power for dipsi-3 isotropic mixing on C4 region */
rfdC = (compC*4095.0*pwC*5.0)/(p_d*9.0);
rfdC = (int) (rfdC + 0.5);
/* fine N15 power for dipsi-3 isotropic mixing on Nh region */
rfdN = (compN*4095.0*pwN*5.0)/(p_d*9.0);
rfdN = (int) (rfdN + 0.5);
/* fine H1 power for half dipsi-3 isotropic mixing on nH2 region */
rfdH = (compH*4095.0*pw*5.0)/(p_d*9.0);
rfdH = (int) (rfdH + 0.5);
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /* needs 1.69 times more */
tpwrs = (int) (tpwrs); /* power than a square pulse */
/* selective H20 square pulse */
tpwrs2 = tpwr - 20.0*log10(pwHs2/(compH*pw));
tpwrs2 = (int) (tpwrs2);
/* number of cycles and mixing time */
ncyc_nc = (int) (ncyc_nc + 0.5);
ncyc_hn = (int) (ncyc_hn + 0.5);
if (ncyc_nc > 0 )
{
printf("NC-mixing time is %f ms.\n",(ncyc_nc*51.8*4*p_d));
}
if (CP[A] == 'y')
{
if (ncyc_hn > 0 )
printf("HN-mixing time is %f ms.\n",(ncyc_hn*51.8*2*p_d));
}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2)
tsadd(t1,1,4);
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t1,2,4); tsadd(t10,2,4); }
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1/2.0;
/* CHECK VALIDITY OF PARAMETER RANGE */
if( sfrq > 610 )
{ printf("Power Levels at 750/800 MHz may be too high for probe");
psg_abort(1); }
if( dpwrf < 4095 )
{ printf("reset dpwrf=4095 and recalibrate C13 90 degree pulse");
psg_abort(1); }
if( dpwrf2 < 4095 )
{ printf("reset dpwrf2=4095 and recalibrate N15 90 degree pulse");
psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y'))
{
printf("incorrect dec1 decoupler flag! Should be 'nny' or 'nnn' ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{
printf("incorrect dec2 decoupler flags! Should be 'nnn' or 'nny' ");
psg_abort(1);
}
if( ((dm[C] == 'y') && (dm2[C] == 'y') && (at > 0.18)) )
{
text_error("check at time! Don't fry probe !! ");
psg_abort(1);
}
if( dpwr > 50 )
{
printf("don't fry the probe, DPWR too large! ");
psg_abort(1);
}
if( dpwr2 > 50 )
{
printf("don't fry the probe, DPWR2 too large! ");
psg_abort(1);
}
if( pw > 20.0e-6 )
{
printf("dont fry the probe, pw too high ! ");
psg_abort(1);
}
if( pwC > 40.0e-6 )
{
printf("dont fry the probe, pwC too high ! ");
psg_abort(1);
}
if( pwN > 100.0e-6 )
{
printf("dont fry the probe, pwN too high ! ");
psg_abort(1);
}
if (gzlvlr > 500 || gzlvlr < -500)
{
text_error(" RDt1-gzlvlr must be -500 to 500 (0.5G/cm) \n");
psg_abort(1);
}
if( (CP[A] == 'y') && (INEPT[A] == 'y') )
{
text_error("Choose either CP or INEPT for H->N transfer !! ");
psg_abort(1);
}
if( ncyc_hn > 2 )
{
text_error("check H->N half-dipsi-3 time !! ");
psg_abort(1);
}
if( ncyc_nc > 7 )
{
text_error("check N->C dipsi-3 time !! ");
psg_abort(1);
}
if( (URA[A] == 'y') && (CYT[A] == 'y') )
{
text_error("Choose either URA or CYT !! ");
psg_abort(1);
}
if( (URA[A] == 'n') && (CYT[A] == 'n') )
{
text_error("Do you really want to run this experiment ?? ");
psg_abort(1);
}
if( (URA[A] == 'y') && (CP[A] == 'y') )
{
printf("Remember that CP covers just 3.8 ppm !!! ");
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
rcvroff();
obspower(tpwr);
obspwrf(rfH);
obsstepsize(0.5);
decpower(pwClvl);
decpwrf(rfC);
decstepsize(0.5);
dec2power(pwNlvl);
dec2pwrf(rfN);
dec2stepsize(0.5);
if (URA[A] == 'y')
{
obsoffset(tof_12); /* Set the proton frequency to U-nH */
dec2offset(dof2_160); /* Set the nitrogen frequency to U-Nh */
}
else if (CYT[A] == 'y')
{
obsoffset(tof_75); /* Set the proton frequency to C-nH2 */
dec2offset(dof2_97); /* Set the nitrogen frequency to C-Nh2 */
}
else
{
}
decoffset(dof_169); /* Preset the carbon frequency for the NC-tocsy */
txphase(zero);
decphase(zero);
dec2phase(zero);
delay(d1);
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
delay(5.0e-4);
if (CP[A] == 'y')
initval(ncyc_hn,v12);
initval(ncyc_nc,v11);
txphase(t1);
decphase(zero);
dec2phase(zero);
delay(5.0e-4);
rcvroff();
if(pw11[A] == 'y')
{
rgpulse(pw/2, t1, 50.0e-6, 0.0);
if (URA[A] == 'y')
delay(1/(2*(tof_12-tof)));
else if (CYT[A] == 'y')
delay(1/(2*(tof_75-tof)));
else
delay(1/(2*(tof_75-tof)));
rgpulse(pw/2, t1, 0.0, 0.0);
}
else
{
rgpulse(pw, t1, 50.0e-6, 0.0);
}
txphase(zero);
if (C13refoc[A]=='y')
{
if (tau1 > (0.001-(2.0*GRADIENT_DELAY + pwN + 0.64*pw )))
{
zgradpulse(gzlvlr, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) );
sim3pulse(0.0, 2.0*pwC, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(-1.0*gzlvlr, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
}
else
{
if (tau1 > (0.001-(pwN + 0.64*pw )))
{
delay(tau1 - pwN - 0.64*pw );
sim3pulse(0.0, 2.0*pwC, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
delay(tau1 - pwN - 0.64*pw);
}
else
{
if (tau1 > (0.64*pw ))
delay(2.0*tau1 - 2.0*0.64*pw );
}
}
}
else
{
if (tau1 > (0.001-(2.0*GRADIENT_DELAY + pwN + 0.64*pw )))
{
zgradpulse(gzlvlr, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) );
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
zgradpulse(-1.0*gzlvlr, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
}
else
{
if (tau1 > (0.001-(pwN + 0.64*pw )))
{
delay(tau1 - pwN - 0.64*pw );
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
delay(tau1 - pwN - 0.64*pw);
}
else
{
if (tau1 > (0.64*pw ))
delay(2.0*tau1 - 2.0*0.64*pw );
}
}
}
if (INEPT[A] == 'y')
{
delay(lambdaN);
sim3pulse(2*pw, 0.0, 2*pwN, zero, zero, zero, 0.0, 0.0);
dec2phase(t5);
delay(lambdaN - SAPS_DELAY);
sim3pulse(pw, 0.0, pwN, zero, zero, t5, 0.0, 0.0);
dec2phase(zero);
zgradpulse(gzlvl5,gt5);
delay(lambdaN - SAPS_DELAY - gt5);
sim3pulse(2*pw, 0.0, 2*pwN, one, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5,gt5);
delay(lambdaN - 2*SAPS_DELAY - gt5 - 2*POWER_DELAY);
decpwrf(rfdC); /* Set fine power for carbon */
dec2pwrf(rfdN); /* Set fine power for nitrogen */
}
else if (CP[A] == 'y')
{
obspwrf(rfdH); /* Set fine power for proton */
decpwrf(rfdC); /* Preset fine power for carbon */
dec2pwrf(rfdN); /* Set fine power for nitrogen */
delay(2.0e-6);
starthardloop(v12);
sim3pulse(6.4*p_d,0.0,6.4*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(8.2*p_d,0.0,8.2*p_d,two,two,two,0.0,0.0);
sim3pulse(5.8*p_d,0.0,5.8*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(5.7*p_d,0.0,5.7*p_d,two,two,two,0.0,0.0);
sim3pulse(0.6*p_d,0.0,0.6*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(4.9*p_d,0.0,4.9*p_d,two,two,two,0.0,0.0);
sim3pulse(7.5*p_d,0.0,7.5*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(5.3*p_d,0.0,5.3*p_d,two,two,two,0.0,0.0);
sim3pulse(7.4*p_d,0.0,7.4*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(6.4*p_d,0.0,6.4*p_d,two,two,two,0.0,0.0);
sim3pulse(8.2*p_d,0.0,8.2*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(5.8*p_d,0.0,5.8*p_d,two,two,two,0.0,0.0);
sim3pulse(5.7*p_d,0.0,5.7*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.6*p_d,0.0,0.6*p_d,two,two,two,0.0,0.0);
sim3pulse(4.9*p_d,0.0,4.9*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(7.5*p_d,0.0,7.5*p_d,two,two,two,0.0,0.0);
sim3pulse(5.3*p_d,0.0,5.3*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(7.4*p_d,0.0,7.4*p_d,two,two,two,0.0,0.0);
endhardloop();
}
else
{
}
dec2phase(zero);
decphase(zero);
starthardloop(v11);
sim3pulse(0.0,6.4*p_d,6.4*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,8.2*p_d,8.2*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.8*p_d,5.8*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.7*p_d,5.7*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,0.6*p_d,0.6*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,4.9*p_d,4.9*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,7.5*p_d,7.5*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.3*p_d,5.3*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,7.4*p_d,7.4*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,6.4*p_d,6.4*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,8.2*p_d,8.2*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.8*p_d,5.8*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.7*p_d,5.7*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,0.6*p_d,0.6*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,4.9*p_d,4.9*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,7.5*p_d,7.5*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.3*p_d,5.3*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,7.4*p_d,7.4*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,6.4*p_d,6.4*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,8.2*p_d,8.2*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.8*p_d,5.8*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.7*p_d,5.7*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,0.6*p_d,0.6*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,4.9*p_d,4.9*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,7.5*p_d,7.5*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.3*p_d,5.3*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,7.4*p_d,7.4*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,6.4*p_d,6.4*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,8.2*p_d,8.2*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.8*p_d,5.8*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.7*p_d,5.7*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,0.6*p_d,0.6*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,4.9*p_d,4.9*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,7.5*p_d,7.5*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.3*p_d,5.3*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,7.4*p_d,7.4*p_d,zero,zero,zero,0.0,0.0);
endhardloop();
obspwrf(rfH);
decpwrf(rfC);
dec2pwrf(rfN);
obsoffset(tof);
decoffset(dof_140);
txphase(zero);
decphase(one);
decrgpulse(pwC,one,0.0,0.0); /* flip transferred 13C-magn. to z */
decphase(t3);
decrgpulse(pwC,t3,0.0,0.0); /* flip transferred 13C-magnetization to x */
decphase(zero);
zgradpulse(gzlvl5,gt5);
delay(tCC - SAPS_DELAY - gt5);
decrgpulse(2*pwC,zero,0.0,0.0);
zgradpulse(gzlvl5,gt5);
delay(tCC - gt5);
decrgpulse(pwC,zero,0.0,0.0); /* flip transferred 13C-magnetization to x */
decphase(zero);
zgradpulse(gzlvl5,gt5);
delay(tCC - SAPS_DELAY - gt5);
decrgpulse(2*pwC,zero,0.0,0.0);
zgradpulse(gzlvl5,gt5);
delay(tCC - gt5);
decrgpulse(pwC,zero,0.0,0.0); /* flip transferred 13C-magnetization to x */
decphase(zero);
delay(tCC - SAPS_DELAY);
decrgpulse(2*pwC,zero,0.0,0.0);
delay(tCC - lambda - pw);
rgpulse(2*pw,zero,0.0,0.0); /* Invert water signal */
delay(lambda - pw);
decrgpulse(pwC,zero,0.0,0.0);
zgradpulse(gzlvl3,gt3);
delay(grecov);
txphase(zero);
obspower(tpwrs);
shaped_pulse("rna_H2Osinc", pwHs, zero, 5.0e-4, 0.0);
obspower(tpwr);
rgpulse(pw, zero, 2*rof1, 0.0);
txphase(two);
obspower(tpwrs2);
zgradpulse(gzlvl4,gt4);
delay(grecov - 2*SAPS_DELAY - 2*POWER_DELAY - GRADIENT_DELAY);
rgpulse((lambda-grecov-gt4-pwC), two, 0.0, 0.0);
simpulse(pwC,pwC,two,three,0.0,0.0);
simpulse(2*pwC,2*pwC,two,zero,0.0,0.0);
simpulse(pwC,pwC,two,three,0.0,0.0);
rgpulse((pwHs2-2*pwC-(lambda-grecov-gt4-pwC)), two, 0.0, 0.0);
txphase(zero);
obspower(tpwr);
rgpulse(2*pw, zero, 0.0, 0.0);
txphase(two);
obspower(tpwrs2);
rgpulse(pwHs2, two, 0.0, 0.0);
decphase(t4);
zgradpulse(gzlvl4,gt4);
delay(grecov-2*pwC-2*SAPS_DELAY - POWER_DELAY - GRADIENT_DELAY);
decrgpulse(pwC,t4,0.0,0.0);
decrgpulse(pwC,zero,0.0,0.0);
dec2power(dpwr2); /* 2*POWER_DELAY */
decpower(dpwr);
status(C);
rcvron();
setreceiver(t10);
}
pulsesequence()
{
/* DECLARE VARIABLES */
char scuba[MAXSTR],
mess_flg[MAXSTR],
imino[MAXSTR],
amino[MAXSTR],
jumpret[MAXSTR],
C13refoc[MAXSTR];
int phase,
t1_counter;
double hscuba, /* length of 1/2 SCUBA delay */
taunh, /* 1/4J(NH) */
tofps, /* water frequency */
tpwrmess, /* power level for Messerlie purge */
dly_pg, /* Messerlie purge delay */
pwClvl, /* power level for 13C hard pulse */
pwNlvl, /* power level for 15N hard pulse */
pwC, /* pulse width for 13C hard pulse */
pwN, /* pulse width for 15N hard pulse */
JNH, /* coupling for NH */
diff, /* freq diff H2O & exit center */
dof2a, /* offset for imino/amino */
tau1, /* t1/2 */
grecov, /* gradient recovery time */
gzlvl0, /* level of grad. for purge */
gzlvl1, /* level of grad. for 1/2J */
gt1, /* grad. duration for 1/2J */
gzlvlr; /* level of RDt1-gradient (0.5G) */
/* LOAD VARIABLES */
JNH = getval("JNH");
diff = getval("diff");
pwC = getval("pwC");
pwN = getval("pwN");
tofps = getval("tofps");
tpwrmess= getval("tpwrmess");
dly_pg = getval("dly_pg");
pwClvl = getval("pwClvl");
pwNlvl = getval("pwNlvl");
hscuba = getval("hscuba");
phase = (int)(getval("phase") + 0.5);
sw1 = getval("sw1");
at = getval("at");
grecov = getval("grecov");
gt1 = getval("gt1");
gzlvl0 = getval("gzlvl0");
gzlvl1 = getval("gzlvl1");
gzlvlr = getval("gzlvlr");
getstr("scuba",scuba);
getstr("mess_flg",mess_flg);
getstr("imino",imino);
getstr("amino",amino);
getstr("jumpret",jumpret);
getstr("C13refoc",C13refoc);
/* CHECK VALIDITY OF PARAMETER RANGE */
if (dm[A] == 'y' || dm[B] == 'y')
{
printf(" dm must be 'nny' or 'nnn' ");
psg_abort(1);
}
if ((dm[C] == 'y' || dm2[C] == 'y') && at > 0.21)
{
printf(" check at time! Don't fry probe \n");
psg_abort(1);
}
if (dm2[A] == 'y' || dm2[B] == 'y')
{
printf(" dm2 must be 'nny' or 'nnn' ");
psg_abort(1);
}
if ( ((imino[A]=='y') && (amino[A]=='y')) )
{
printf(" Choose ONE of imino='y' OR amino='y' ");
psg_abort(1);
}
if ((satmode[A] == 'y') && (jumpret[A] == 'y'))
{
printf(" Choose EITHER presat (satmode='y') OR Jump-Return (jumpret='y') \n");
psg_abort(1);
}
if (satpwr > 12)
{
printf(" satpwr must be less than 13 \n");
psg_abort(1);
}
if (tpwrmess > 55)
{
printf(" tpwrmess must be less than 55 \n");
psg_abort(1);
}
if (dly_pg > 0.010)
{
printf(" dly_pg must be less than 10msec \n");
psg_abort(1);
}
if (dpwr > 50)
{
printf(" dpwr must be less than 49 \n");
psg_abort(1);
}
if (dpwr2 > 50)
{
printf(" dpwr2 must be less than 46 \n");
psg_abort(1);
}
if (gt1 > 5.0e-3)
{
printf(" gti must be less than 5msec \n");
psg_abort(1);
}
if (gzlvl0 > 32768 || gzlvl1 > 32768 || gzlvl0 < -32768 || gzlvl1 < -32768)
{
printf(" gzlvli must be -32768 to 32768 (30G/cm) \n");
psg_abort(1);
}
if (gzlvlr > 500 || gzlvlr < -500)
{
printf(" RDt1-gzlvlr must be -500 to 500 (0.5G/cm) \n");
psg_abort(1);
}
/* LOAD PHASE PARAMETERS */
settable(t1, 8, phi1);
settable(t2, 2, phi2);
settable(t3, 8, phi3);
settable(t4, 1, phi4);
settable(t5, 8, rec);
/* INITIALIZE VARIABLES */
taunh = ((JNH != 0.0) ? 1/(4*(JNH)) : 2.78e-3);
dof2a = dof2;
/* IMINO-region setting of dof2 */
if (imino[A] == 'y')
dof2a = dof2 - 45*dfrq2;
/* AMINO-region setting of dof2 */
else if (amino[A] == 'y')
dof2a = dof2 - 115*dfrq2;
/* Phase incrementation for hyper complex data in t1 */
if (phase == 2)
tsadd(t2, 1, 4);
/* Calculate modification to phase based on current t1 values: States - TPPI acquisition */
if( ix == 1)
d2_init = d2;
t1_counter = (int) ((d2 - d2_init)*sw1 + 0.5);
if (t1_counter %2)
{
tsadd(t2, 2, 4);
tsadd(t5, 2, 4);
}
/* Set up so that you get (90, -180) phase correction in F1 */
tau1 = d2;
tau1 = tau1 -(4.0/PI)*pwN;
tau1 = tau1 / 2.0;
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obspower(satpwr); /* Set power for presaturation */
decpower(pwClvl); /* Set DEC1 power to pwClvl */
dec2power(pwNlvl); /* Set DEC2 power to pwNlvl */
obsoffset(tof);
decoffset(dof);
dec2offset(dof2a);
if (mess_flg[A] == 'y') /* Option for Messerlie purge */
{
obsoffset(tofps);
obspower(tpwrmess);
txphase(zero);
xmtron();
delay(dly_pg);
xmtroff();
txphase(one);
xmtron();
delay(dly_pg/1.62);
xmtroff();
obsoffset(tof);
obspower(satpwr);
}
if (satmode[A] == 'y') /* Presaturation Period */
{
txphase(zero);
xmtron(); /* presaturation using transmitter */
delay(d1);
xmtroff();
obspower(tpwr); /* set power for hard pulse */
if (scuba[A] == 'y') /* SCUBA pulse */
{
hsdelay(hscuba);
rgpulse(pw, zero, rof1, 0.0);
rgpulse(2*pw, one, rof1, 0.0);
rgpulse(pw, zero, rof1, 0.0);
delay(hscuba);
}
}
else
{
obspower(tpwr);
delay(d1);
}
dec2rgpulse(pwN,zero, 0.0, 0.0); /* destroy N15 magnetization */
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
dec2rgpulse(pwN, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
decphase(t2);
delay(grecov);
status(B);
if (jumpret[A] == 'y')
{
rgpulse(pw, zero, rof1, rof1); /* jump-return pulse */
delay(0.25 / diff - 2.0*rof1);
rgpulse(pw, two, rof1, rof1);
}
else
rgpulse(pw, zero, rof1, rof1);
zgradpulse(gzlvl1,gt1);
delay(taunh - gt1 - 2.0*GRADIENT_DELAY ); /* delay = 1.0/2J(NH) */
delay(taunh);
dec2rgpulse(pwN, t2, 0.0, 0.0);
dec2phase(t4);
if (jumpret[A] == 'y')
{
tau1 = tau1-(pw+rof1+0.25/diff) ;
if (tau1 < 0.0) tau1 = 0.0;
if (tau1 > 0.001)
{
zgradpulse(gzlvlr,(0.4*tau1-2.0*GRADIENT_DELAY)); /* delay = t1/2 */
delay(0.1*tau1);
zgradpulse(-gzlvlr,(0.4*tau1-2.0*GRADIENT_DELAY));
delay(0.1*tau1);
}
else
delay(tau1); /* delay = t1/2 */
rgpulse(pw, t1, rof1, rof1);
if (C13refoc[A] == 'y')
{
delay((0.25 / diff) - pwC -rof1 );
decrgpulse(2*pwC, zero, 0.0, 0.0);
delay((0.25 / diff) - pwC -rof1) ;
}
else
{
delay(0.25 / diff);
delay(0.25 / diff);
}
rgpulse(pw, t3, rof1, rof1);
txphase(zero);
if (tau1 > 0.001)
{
zgradpulse(gzlvlr,(0.4*tau1-2.0*GRADIENT_DELAY)); /* delay = t1/2 */
delay(0.1*tau1);
zgradpulse(-gzlvlr,(0.4*tau1-2.0*GRADIENT_DELAY));
delay(0.1*tau1);
}
else
delay(tau1); /* delay = t1/2 */
}
else
{
if (C13refoc[A] == 'y')
tau1 = tau1-(pwC+rof1) ;
else
tau1 = tau1-(pw+rof1) ;
if (tau1 < 0.0) tau1 = 0.0;
if (tau1 > 0.001)
{
zgradpulse(gzlvlr,(0.4*tau1-2.0*GRADIENT_DELAY)); /* delay = t1/2 */
delay(0.1*tau1);
zgradpulse(-gzlvlr,(0.4*tau1-2.0*GRADIENT_DELAY));
delay(0.1*tau1);
}
else
delay(tau1); /* delay = t1/2 */
if (C13refoc[A] == 'y')
simpulse(2*pw, 2*pwC, t1, zero, rof1, rof1);
else
rgpulse(2*pw, t1, rof1, rof1);
txphase(zero);
if (tau1 > (4.0*GRADIENT_DELAY + 0.64*pw + rof1))
{
if (tau1 > 0.001)
{
zgradpulse(gzlvlr,(0.4*tau1-2.0*GRADIENT_DELAY)); /* delay = t1/2 */
delay(0.1*tau1);
zgradpulse(-gzlvlr,(0.4*tau1-2.0*GRADIENT_DELAY));
delay(0.1*tau1);
}
else
delay(tau1);
}
else
delay(tau1); /* delay = t1/2 */
}
dec2rgpulse(pwN, t4, 0.0, 0.0);
zgradpulse(gzlvl1,gt1);
decpower(dpwr); /* low power for decoupling */
dec2power(dpwr2);
delay(taunh - gt1 - 2.0*GRADIENT_DELAY-2.0*POWER_DELAY); /* delay = 1/2J(NH) */
delay(taunh);
status(C);
setreceiver(t5);
}
void pulsesequence()
{
char
shname1[MAXSTR],
f1180[MAXSTR],
f2180[MAXSTR],
CT_flg[MAXSTR],
n15_flg[MAXSTR];
int icosel,
t1_counter,
t2_counter,
ni2 = getval("ni2"),
phase;
double d2_init=0.0,
d3_init=0.0,
pwS1,pwS2,pwS3,pwS4,pwS5,pwS6,pwS7,max,
kappa,
lambda = getval("lambda"),
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6"),
gt1 = getval("gt1"),
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gt6 = getval("gt6"),
gstab = getval("gstab"),
tpwrsf = getval("tpwrsf"),
shlvl1,
shpw1 = getval("shpw1"),
pwClvl = getval("pwClvl"),
pwNlvl = getval("pwNlvl"),
pwN = getval("pwN"),
dpwr2 = getval("dpwr2"),
d2 = getval("d2"),
shbw = getval("shbw"),
shofs = getval("shofs")-4.77,
scale = getval("scale"),
sw1 = getval("sw1"),
timeTN = getval("timeTN"),
timeTN1,
Delta,
t2a,t2b,halfT2,ctdelay,
tauNCO = getval("tauNCO"),
CTdelay = getval("CTdelay"),
tauC = getval("tauC"),
tau1, tau2,
taunh = getval("taunh");
getstr("shname1", shname1);
getstr("CT_flg",CT_flg);
getstr("n15_flg",n15_flg);
getstr("f1180",f1180);
getstr("f2180",f2180);
phase = (int) (getval("phase") + 0.5);
settable(t1,2,phi1);
settable(t3,1,phi3);
settable(t4,4,phi4);
settable(t5,1,phi5);
settable(t14,4,phi14);
settable(t24,4,phi24);
/* INITIALIZE VARIABLES */
timeTN1= timeTN-tauC;
Delta = timeTN-tauC-tauNCO;
//shpw1 = pw*8.0;
shlvl1=tpwr;
pwS1 = c13pulsepw("ca", "co", "square", 90.0);
pwS2 = c13pulsepw("ca", "co", "square", 180.0);
pwS3 = c13pulsepw("co", "ca", "sinc", 180.0);
pwS7 = c13pulsepw("co", "ca", "sinc", 90.0);
pwS4 = h_shapedpw("eburp2",shbw,shofs,zero, 0.0, 0.0);
pwS6 = h_shapedpw("reburp",shbw,shofs,zero, 0.0, 0.0);
pwS5 = h_shapedpw("pc9f",shbw,shofs,zero, 2.0e-6, 0.0);
if (CT_flg[0] == 'y')
{
if ( ni*1/(sw1)/2.0 > (CTdelay*0.5-gt3-1.0e-4))
{ printf(" ni is too big. Make ni equal to %d or less.\n",
((int)((CTdelay*0.5-gt3-1.0e-4)*2.0*sw1))); psg_abort(1);}
}
if (phase == 1) ;
if (phase == 2) {tsadd(t1,1,4);}
if ( phase2 == 2 )
{
tsadd ( t3,2,4 );
tsadd ( t5,2,4 );
icosel = +1;
}
else icosel = -1;
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
/* Set up f2180 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
/************************************************************/
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t1,2,4); tsadd(t14,2,4); tsadd(t24,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t4,2,4); tsadd(t14,2,4); tsadd(t24,2,4); }
/************************************************************/
/* Set up CONSTANT/SEMI-CONSTANT time evolution in N15 */
/************************************************************/
ctdelay = timeTN1-gt1-1.0e-4;
// ctdelay = timeTN1-gt1-1.0e-4-2.0*GRADIENT_DELAY-4*POWER_DELAY-4*PWRF_DELAY-(4/PI)*pwN;
if (ni2 > 1)
{
halfT2 = 0.5*(ni2-1)/sw2;
t2b = (double) t2_counter*((halfT2 - ctdelay)/((double)(ni2-1)));
if( ix==1 && halfT2 - timeTN > 0 ) printf("SCT mode on, max ni2=%g\n",timeTN*sw2*2+1);
if(t2b < 0.0) t2b = 0.0;
t2a = ctdelay - tau2*0.5 + t2b;
if(t2a < 0.2e-6) t2a = 0.0;
}
else
{
t2b = 0.0;
t2a = ctdelay - tau2*0.5;
}
/************************************************************/
status(A);
rcvroff();
decpower(pwClvl);
decoffset(dof);
dec2power(pwNlvl);
dec2offset(dof2);
obspwrf(tpwrsf);
decpwrf(4095.0);
obsoffset(tof);
set_c13offset("co");
dec2rgpulse(pwN*2.0,zero,0.0,0.0);
zgradpulse(gzlvl4, gt4);
delay(1.0e-4);
delay(d1-gt4);
lk_hold();
h_shapedpulse("pc9f",shbw,shofs,zero, 2.0e-6, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.4);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, one, zero, zero, 0.0, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.4);
if(n15_flg[0]=='y') h_shapedpulse("pc9f_",shbw,shofs,three, 0.0, 0.0);
else h_shapedpulse("pc9f_",shbw,shofs,one, 0.0, 0.0);
zgradpulse(gzlvl4, gt4*4.0);
delay(1.0e-4);
obspower(shlvl1);
/**************************************************************************/
/* xxxxxxxxxxxxxxxxxxxxxx N-> CA transfer xxxxxxxxxxxxxxxxxx */
/**************************************************************************/
dec2rgpulse(pwN,zero,0.0,0.0);
delay(timeTN1);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
delay(Delta);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay(timeTN1-Delta-pwS3+pwN*4.0/3.0);
c13pulse("co", "ca", "sinc", 90.0, zero, 0.0, 0.0);
delay(tauC);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
delay(tauC);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
c13pulse("co", "ca", "sinc", 90.0, one, 0.0, 0.0);
dec2rgpulse(pwN,one,0.0,0.0);
/**************************************************************************/
/* xxxxxxxxxxxxxxxxxxxxxx 13CA EVOLUTION xxxxxxxxxxxxxxxxxx */
/**************************************************************************/
set_c13offset("ca");
c13pulse("ca", "co", "square", 90.0, t1, 2.0e-6, 0.0);
if(CT_flg[0]=='y')
{
delay(tau1*0.5);
sim3_c13pulse(shname1, "co", "ca", "sinc", "", shpw1, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, gt3);
delay(1.0e-4);
delay(CTdelay*0.5-gt3-1.0e-4);
c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
delay(CTdelay*0.5-gt3-1.0e-4-tau1*0.5);
sim3_c13pulse(shname1, "co", "ca", "sinc", "", shpw1, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, gt3);
delay(1.0e-4);
}
else
{
delay(tau1*0.5);
sim3_c13pulse(shname1, "co", "ca", "sinc", "", shpw1, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, gt3);
delay(1.0e-4);
delay(tau1*0.5);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
sim3_c13pulse(shname1, "co", "ca", "sinc", "", shpw1, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, gt3);
delay(1.0e-4);
}
c13pulse("ca", "co", "square", 90.0, zero, 0.0, 0.0);
set_c13offset("co");
/**************************************************************************/
/* xxxxxxxxxxxxxxxxxxxxxx N-> CA back transfer xxxxxxxxxxxxxxx */
/**************************************************************************/
obspower(shlvl1);
dec2rgpulse(pwN,t4,0.0,0.0);
c13pulse("co", "ca", "sinc", 90.0, one, 0.0, 0.0);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
delay(tauC);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
delay(tauC);
c13pulse("co", "ca", "sinc", 90.0, zero, 0.0, 0.0);
// delay(timeTN1-Delta+tau2*0.5-pwS2-pwS3);
delay(timeTN1-Delta+tau2*0.5-pwS2-pwS3-2.0*GRADIENT_DELAY+4*POWER_DELAY+4*PWRF_DELAY);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay(Delta);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
delay (t2b);
dec2rgpulse (2.0*pwN, zero, 0.0, 0.0);
zgradpulse(gzlvl1, gt1);
delay(1.0e-4);
delay (t2a);
/**************************************************************************/
/** gradient-selected TROSY sequence *********/
/**************************************************************************/
delay(gt1/10.0+1.0e-4);
h_shapedpulse("eburp2_",shbw,shofs,t3, 2.0e-6, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.5-pwS4*scale- gt5);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.5-pwS4*scale- gt5);
h_shapedpulse("eburp2",shbw,shofs,zero, 0.0, 0.0);
delay(gt1/10.0+1.0e-4);
dec2rgpulse(pwN,one,0.0,0.0);
zgradpulse(gzlvl6, gt6);
txphase(zero);
delay(lambda-pwS6*0.5-gt6);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl6, gt6);
delay(lambda-pwS6*0.5-gt6);
dec2rgpulse(pwN,t5,0.0,0.0);
/**************************************************************************/
zgradpulse(-icosel*gzlvl2, gt1/10.0);
dec2power(dpwr2);
lk_sample();
if (n15_flg[0] =='y')
{
setreceiver(t14);
}
else
{
setreceiver(t24);
}
rcvron();
statusdelay(C,1.0e-4 );
}
pulsesequence()
{
char
shname1[MAXSTR],
f1180[MAXSTR],
f2180[MAXSTR],
SE_flg[MAXSTR],
href_flg[MAXSTR];
int icosel = 0,
t1_counter,
t2_counter,
ni2 = getval("ni2"),
phase;
double d2_init=0.0,
d3_init=0.0,
pwS1,pwS2,pwS3,pwS4,pwS5,pwS6,
lambda = getval("lambda"),
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gzlvl3 = getval("gzlvl3"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6"),
gt1 = getval("gt1"),
/* gt2 = getval("gt2"), */
gt3 = getval("gt3"),
gt5 = getval("gt5"),
gt6 = getval("gt6"),
gstab = getval("gstab"),
shlvl1 = getval("shlvl1"),
shpw1 = getval("shpw1"),
pwClvl = getval("pwClvl"),
pwNlvl = getval("pwNlvl"),
pwN = getval("pwN"),
dpwr2 = getval("dpwr2"),
d2 = getval("d2"),
timeTN = getval("timeTN"),
tau1 = getval("tau1"),
tau2 = getval("tau2"),
taunh = getval("taunh");
getstr("shname1", shname1);
getstr("SE_flg",SE_flg);
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("href_flg",href_flg);
phase = (int) (getval("phase") + 0.5);
settable(t1,4,phi1);
settable(t3,4,phi3);
settable(t5,4,phi5);
settable(t10,1,phi10);
settable(t12,4,phi12);
settable(t13,4,phi13);
/* INITIALIZE VARIABLES */
pwS1 = c13pulsepw("co", "ca", "sinc", 90.0);
pwS2 = c13pulsepw("co", "ca", "sinc", 180.0);
pwS3 = c13pulsepw("ca", "co", "square", 180.0);
pwS4 = h_shapedpw("eburp2",4.0,3.5,zero, 0.0, 0.0);
pwS6 = h_shapedpw("reburp",4.0,3.5,zero, 0.0, 0.0);
pwS5 = h_shapedpw("pc9f",4.0,3.5,zero, 2.0e-6, 0.0);
if (SE_flg[0] == 'y')
{
if ( ni2*1/(sw2)/2.0 > (timeTN-pwS2*0.5-pwS4))
{ printf(" ni2 is too big. Make ni2 equal to %d or less.\n",
((int)((timeTN-pwS2*0.5-pwS4)*2.0*sw2))); psg_abort(1);}
}
else
{
if ( ni2*1/(sw2)/2.0 > (timeTN-pwS2*0.5))
{ printf(" ni2 is too big. Make ni2 equal to %d or less.\n",
((int)((timeTN-pwS2*0.5)*2.0*sw2))); psg_abort(1);}
}
if (phase == 1) ;
if (phase == 2) tsadd(t1,1,4);
if (SE_flg[0] =='y')
{
if (phase2 == 2) {tsadd(t10,2,4); icosel = +1;}
else icosel = -1;
}
else
{
if (phase2 == 2) {tsadd(t3,1,4);tsadd(t5,1,4); icosel=1;}
}
tau1 = d2;
if((f1180[A] == 'y') )
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1;
tau2 = d3;
if((f2180[A] == 'y') )
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2;
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t1,2,4); tsadd(t12,2,4); tsadd(t13,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t3,2,4); tsadd(t5,2,4);tsadd(t12,2,4); tsadd(t13,2,4); }
status(A);
rcvroff();
decpower(pwClvl);
decoffset(dof);
dec2power(pwNlvl);
dec2offset(dof2);
decpwrf(4095.0);
obsoffset(tof);
set_c13offset("co");
zgradpulse(gzlvl6, gt6);
delay(1.0e-4);
delay(d1-gt6);
lk_hold();
h_shapedpulse("pc9f",4.0,3.5,zero, 2.0e-6, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.4);
h_sim3shapedpulse("reburp",4.0,3.5,0.0,2.0*pwN, one, zero, zero, 0.0, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.4);
h_shapedpulse("pc9f_",4.0,3.5,one, 0.0, 0.0);
obspower(shlvl1);
/**************************************************************************/
dec2rgpulse(pwN,zero,0.0,0.0);
zgradpulse(gzlvl3, gt3);
delay(timeTN-pwS2*0.5-gt3);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
if (href_flg[0] == 'y')
{
delay(timeTN-pwS2*0.5-taunh*0.5-shpw1);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
zgradpulse(gzlvl3, gt3);
delay(taunh*0.5-gt3);
dec2rgpulse(pwN,zero,0.0,0.0);
}
else
{
delay(timeTN-pwS2*0.5-taunh*0.5);
zgradpulse(gzlvl3, gt3);
delay(taunh*0.5-gt3);
dec2rgpulse(pwN,one,0.0,0.0);
}
/**************************************************************************/
/* xxxxxxxxxxxxxxxxxxxxxx 13CO EVOLUTION xxxxxxxxxxxxxxxxxx */
/**************************************************************************/
c13pulse("co", "ca", "sinc", 90.0, t1, 2.0e-6, 0.0);
delay(tau1*0.5);
sim3_c13pulse(shname1, "ca", "co", "square", "", shpw1, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
delay(tau1*0.5);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 0.0,
one, zero, zero, 2.0e-6, 0.0);
if (pwN*2.0 > pwS3) delay(pwN*2.0-pwS3);
c13pulse("co", "ca", "sinc", 90.0, zero, 0.0, 0.0);
/**************************************************************************/
obspower(tpwr);
if (href_flg[0] == 'y')
{
shaped_pulse(shname1,shpw1,two,0.0,0.0);
dec2rgpulse(pwN,t3,0.0,0.0);
}
else
dec2rgpulse(pwN,t5,0.0,0.0);
if (SE_flg[0] == 'y')
{
if (href_flg[0] == 'y')
{
delay(tau2*0.5);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
delay(taunh*0.5-pwS3);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay(timeTN-pwS2*0.5-shpw1-taunh*0.5-gt1-1.0e-4);
}
else
{
delay(tau2*0.5);
sim_c13pulse(shname1,"ca", "co", "square",shpw1, 180.0, two,zero, 0.0, 0.0);
if (shpw1 >= pwS3) delay(taunh*0.5-shpw1);
else delay(taunh*0.5-pwS3);
delay(timeTN-pwS2*0.5-taunh*0.5-gt1-1.0e-4);
}
zgradpulse(-gzlvl1, gt1);
delay(1.0e-4);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
delay(timeTN-pwS2*0.5-tau2*0.5-pwS4);
h_shapedpulse("eburp2",4.0,3.5,zero, 2.0e-6, 0.0);
dec2rgpulse(pwN, t10, 0.0, 0.0);
}
else
{
if (href_flg[0] == 'y')
{
delay(tau2*0.5);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
delay(taunh*0.5-pwS3);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay(timeTN-pwS2*0.5-shpw1-taunh*0.5);
}
else
{
delay(tau2*0.5);
sim_c13pulse(shname1,"ca", "co", "square",shpw1, 180.0, two,zero, 0.0, 0.0);
if (shpw1 >= pwS3) delay(taunh*0.5-shpw1);
else delay(taunh*0.5-pwS3);
delay(timeTN-pwS2*0.5-taunh*0.5);
}
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
delay(timeTN-pwS2*0.5-tau2*0.5);
dec2rgpulse(pwN, zero, 0.0, 0.0);
}
/**************************************************************************/
if (SE_flg[0] == 'y')
{
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.4 - gt5);
h_sim3shapedpulse("reburp",4.0,3.5,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.4 - gt5);
dec2rgpulse(pwN, one, 0.0, 0.0);
h_shapedpulse("eburp2_",4.0,3.5,one, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
delay(lambda-pwS4*0.5-pwS6*0.4);
h_sim3shapedpulse("reburp",4.0,3.5,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
dec2phase(t10);
delay(lambda-pwS4*0.5-pwS6*0.4);
h_shapedpulse("eburp2",4.0,3.5,zero, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4 +gstab + 2.0*GRADIENT_DELAY + POWER_DELAY);
h_shapedpulse("reburp",4.0,3.5,zero, 0.0, 0.0);
zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */
delay(gstab);
}
else
{
h_shapedpulse("eburp2",4.0,3.5,zero, 2.0e-6, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.4 - gt5);
h_sim3shapedpulse("reburp",4.0,3.5,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.4 - gt5-POWER_DELAY-1.0e-4);
}
dec2power(dpwr2); /* POWER_DELAY */
lk_sample();
if (SE_flg[0] == 'y')
setreceiver(t13);
else
setreceiver(t12);
rcvron();
statusdelay(C,1.0e-4 );
}
void pulsesequence()
{
char
shname1[MAXSTR],
f1180[MAXSTR],
f2180[MAXSTR],
n15_flg[MAXSTR];
int icosel,
t1_counter,
t2_counter,
ni2 = getval("ni2"),
phase;
double d2_init=0.0,
d3_init=0.0,
pwS1,pwS2,pwS3,pwS4,pwS5,pwS6,
kappa,
lambda = getval("lambda"),
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6"),
gt1 = getval("gt1"),
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gt6 = getval("gt6"),
gstab = getval("gstab"),
scale = getval("scale"),
sw1 = getval("sw1"),
tpwrsf = getval("tpwrsf"),
shlvl1,
shpw1 = getval("shpw1"),
pwClvl = getval("pwClvl"),
pwNlvl = getval("pwNlvl"),
pwN = getval("pwN"),
dpwr2 = getval("dpwr2"),
d2 = getval("d2"),
t2a,t2b,halfT2,
shbw = getval("shbw"),
shofs = getval("shofs")-4.77,
timeTN = getval("timeTN"),
tau1 = getval("tau1"),
tau2 = getval("tau2"),
taunh = getval("taunh");
getstr("shname1", shname1);
getstr("n15_flg",n15_flg);
phase = (int) (getval("phase") + 0.5);
settable(t1,4,phi1);
settable(t2,4,phi2);
settable(t3,1,phi3);
settable(t5,1,phi5);
settable(t14,4,phi14);
settable(t15,4,phi15);
settable(t24,4,phi24);
settable(t25,4,phi25);
/* INITIALIZE VARIABLES */
kappa = 5.4e-3;
//shpw1 = pw*8.0;
shlvl1 = tpwr;
f1180[0] ='n';
f2180[0] ='n';
pwS1 = c13pulsepw("co", "ca", "sinc", 90.0);
pwS2 = c13pulsepw("co", "ca", "sinc", 180.0);
pwS3 = c13pulsepw("ca", "co", "square", 180.0);
pwS4 = h_shapedpw("eburp2",shbw,shofs,zero, 0.0, 0.0);
pwS6 = h_shapedpw("reburp",shbw,shofs,zero, 0.0, 0.0);
pwS5 = h_shapedpw("pc9f",shbw,shofs,zero, 2.0e-6, 0.0);
if(ix==1) printf("pwS2 %g pwS3 %g GRADIENT_DELAY %g POWER_DELAY %g PWRF_DELAY %g\n",
pwS2,pwS3,2*GRADIENT_DELAY,4*POWER_DELAY,4*PWRF_DELAY);
if (phase == 1) ;
if (phase == 2) tsadd(t1,1,4);
if ( phase2 == 2 )
{
tsadd ( t3,2,4 );
tsadd ( t5,2,4 );
icosel = +1;
}
else icosel = -1;
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1;
/* Set up f2180 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2;
/************************************************************/
/* modification for phase-cycling in consecutive experiments*/
/* for kinetic measurements */
/************************************************************/
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t1,2,4); tsadd(t14,2,4); tsadd(t15,2,4);tsadd(t24,2,4); tsadd(t25,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t2,2,4); tsadd(t14,2,4); tsadd(t15,2,4);tsadd(t24,2,4); tsadd(t25,2,4); }
/* Set up CONSTANT/SEMI-CONSTANT time evolution in N15 */
if (ni2 > 1)
{
halfT2 = 0.5*(ni2-1)/sw2;
t2b = (double) t2_counter*((halfT2 - timeTN)/((double)(ni2-1)));
if( ix==1 && halfT2 - timeTN > 0 ) printf("SCT mode on, max ni2=%g\n",timeTN*sw2*2+1);
if(t2b < 0.0) t2b = 0.0;
t2a = timeTN - tau2*0.5 + t2b;
if(t2a < 0.2e-6) t2a = 0.0;
}
else
{
t2b = 0.0;
t2a = timeTN - tau2*0.5;
}
status(A);
rcvroff();
decpower(pwClvl);
decoffset(dof);
dec2power(pwNlvl);
dec2offset(dof2);
obspwrf(tpwrsf);
decpwrf(4095.0);
obsoffset(tof);
set_c13offset("co");
dec2rgpulse(pwN*2.0,zero,0.0,0.0);
zgradpulse(1.5*gzlvl4, gt4);
delay(1.0e-4);
lk_sample();
delay(d1-gt4);
lk_hold();
h_shapedpulse("pc9f",shbw,shofs,zero, 2.0e-6, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.5);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, one, zero, zero, 0.0, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.5);
if(n15_flg[0]=='y') h_shapedpulse("pc9f_",shbw,shofs,three, 0.0, 0.0);
else h_shapedpulse("pc9f_",shbw,shofs,one, 0.0, 0.0);
obspower(shlvl1);
/**************************************************************************/
dec2rgpulse(pwN,zero,0.0,0.0);
zgradpulse(gzlvl4, gt4);
delay(timeTN-pwS2*0.5-gt4);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl4, gt4);
delay(timeTN-pwS2*0.5-gt4);
dec2rgpulse(pwN,one,0.0,0.0);
/**************************************************************************/
/* xxxxxxxxxxxxxxxxxxxxxx 13CO EVOLUTION xxxxxxxxxxxxxxxxxx */
obspower(tpwr);
c13pulse("co", "ca", "sinc", 90.0, t1, 2.0e-6, 0.0);
delay(tau1*0.5);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
delay(tau1*0.5);
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 0.0,
one, zero, zero, 2.0e-6, 0.0);
if (pwN*2.0 > pwS3) delay(pwN*2.0-pwS3);
c13pulse("co", "ca", "sinc", 90.0, zero, 2.0e-6, 0.0);
/**************************************************************************/
dec2rgpulse(pwN,t2,0.0,0.0);
delay(tau2*0.5);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
// delay(timeTN-pwS3-pwS2-gt1-1.0e-4);
delay(timeTN-pwS3-pwS2-gt1-1.0e-4-2.0*GRADIENT_DELAY-4*POWER_DELAY-4*PWRF_DELAY-(4/PI)*pwN);
zgradpulse(-gzlvl1, gt1);
delay(1.0e-4);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay (t2b);
dec2rgpulse (2.0*pwN, zero, 0.0, 0.0);
delay (t2a);
/**************************************************************************/
delay(gt1/10.0+1.0e-4);
h_shapedpulse("eburp2_",shbw,shofs,t3, 2.0e-6, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.5-pwS4*scale- gt5);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.5-pwS4*scale- gt5);
h_shapedpulse("eburp2",shbw,shofs,zero, 0.0, 0.0);
delay(gt1/10.0+1.0e-4);
dec2rgpulse(pwN,one,0.0,0.0);
zgradpulse(gzlvl6, gt6);
txphase(zero);
delay(lambda-pwS6*0.5-gt6);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl6, gt6);
delay(lambda-pwS6*0.5-gt6);
dec2rgpulse(pwN,t5,0.0,0.0);
/**************************************************************************/
zgradpulse(-icosel*gzlvl2, gt1/10.0);
dec2power(dpwr2); /* POWER_DELAY */
lk_sample();
if (n15_flg[0] =='y')
{
if (phase2==1) setreceiver(t14);
else setreceiver(t15);
}
else
{
if (phase2==1) setreceiver(t24);
else setreceiver(t25);
}
rcvron();
statusdelay(C,1.0e-4 );
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
rna_stCdec[MAXSTR], /* calls STUD+ waveforms from shapelib */
STUD[MAXSTR]; /* apply automatically calculated STUD decoupling */
int icosel1, /* used to get n and p type */
icosel2,
t1_counter, /* used for states tppi in t1 */
t2_counter, /* used for states tppi in t2 */
ni2 = getval("ni2");
double tau1, /* t1 delay */
tau2, /* t2 delay */
del = getval("del"), /* time delays for CH coupling evolution */
del1 = getval("del1"),
del2 = getval("del2"),
/* STUD+ waveforms automatically calculated by macro "rnacal" */
/* and string parameter rna_stCdec calls them from your shapelib.*/
stdmf, /* dmf for STUD decoupling */
studlvl, /* coarse power for STUD+ decoupling */
rf80 = getval("rf80"), /* rf in Hz for 80ppm STUD+ */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfC, /* maximum fine power when using pwC pulses */
dofa, /* dof shifted to 80 ppm for ribose */
/* p_d is used to calculate the isotropic mixing on the Cab region */
p_d, /* 50 degree pulse for DIPSI-3 at rfd */
rfd, /* fine power for 35 ppm */
ncyc = getval("ncyc"), /* no. of cycles of DIPSI-3 */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
grecov = getval("grecov"), /* Gradient recovery delay, typically 150-200us */
gt1 = getval("gt1"), /* coherence pathway gradients */
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt3 = getval("gt3"), /* other gradients */
gt5 = getval("gt5"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6");
getstr("STUD",STUD);
getstr("f1180",f1180);
getstr("f2180",f2180);
/* LOAD PHASE TABLE */
settable(t3,2,phi3);
settable(t6,1,phi6);
settable(t5,4,phi5);
settable(t10,1,phi10);
settable(t11,4,rec);
/* INITIALIZE VARIABLES */
if( dpwrf < 4095 )
{ text_error("reset dpwrf=4095 and recalibrate C13 90 degree pulse");
psg_abort(1); }
/* maximum fine power for pwC pulses */
rfC = 4095.0;
/* Center dof in RIBOSE region on 80 ppm. */
dofa = dof - 30.0*dfrq;
/* dipsi-3 decoupling C-ribose */
p_d = (5.0)/(9.0*4.0*7000.0*(sfrq/800.0)); /* DIPSI-3 covers 35 ppm */
rfd = (compC*4095.0*pwC*5.0)/(p_d*9.0);
rfd = (int) (rfd + 0.5);
ncyc = (int) (ncyc + 0.5);
/* 80 ppm STUD+ decoupling */
strcpy(rna_stCdec, "wurst80");
stdmf = getval("dmf80");
studlvl = pwClvl + 20.0*log10(compC*pwC*4.0*rf80);
studlvl = (int) (studlvl + 0.5);
/* CHECK VALIDITY OF PARAMETER RANGES */
if( gt1 > 0.5*del - 0.5*grecov )
{ text_error(" gt1 is too big. Make gt1 less than %f.\n", (0.5*del - 0.5*grecov)); psg_abort(1);}
if((dm3[A] == 'y' || dm3[C] == 'y' ))
{ text_error("incorrect dec1 decoupler flags! Should be 'nyn' or 'nnn' "); psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y'))
{ text_error("incorrect dec2 decoupler flags! Should be 'nnn' or 'nny' "); psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y'))
{ text_error("incorrect dec1 decoupler flags! Should be 'nny' "); psg_abort(1); }
if( (((dm[C] == 'y') && (dm2[C] == 'y')) && (STUD[A] == 'y')) )
{ text_error("incorrect dec2 decoupler flags! Should be 'nnn' if STUD='y'"); psg_abort(1); }
if( dpwr > 50 )
{ text_error("don't fry the probe, DPWR too large! "); psg_abort(1); }
if( dpwr2 > 50 )
{ text_error("don't fry the probe, DPWR2 too large! "); psg_abort(1); }
if( (pw > 20.0e-6) && (tpwr > 56) )
{ text_error("don't fry the probe, pw too high ! "); psg_abort(1); }
if( (pwC > 40.0e-6) && (pwClvl > 56) )
{ text_error("don't fry the probe, pwN too high ! "); psg_abort(1); }
if( (pwN > 100.0e-6) && (pwNlvl > 56) )
{ text_error("don't fry the probe, pwN too high ! "); psg_abort(1); }
if ((dm3[B] == 'y' && dpwr3 > 44 ))
{ text_error ("Deuterium decoupling power too high ! "); psg_abort(1); }
if ((ncyc > 1 ) && (ix == 1))
{ text_error("mixing time is %f ms.\n",(ncyc*97.8*4*p_d)); }
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
icosel1 = -1; icosel2 = -1;
if (phase1 == 2)
{ tsadd(t6,2,4); icosel1 = -1*icosel1; }
if (phase2 == 2)
{ tsadd(t10,2,4); icosel2 = -1*icosel2; tsadd(t6,2,4); }
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1/2.0;
/* Set up f2180 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t3,2,4); tsadd(t11,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t5,2,4); tsadd(t11,2,4); }
/* BEGIN PULSE SEQUENCE */
status(A);
if (dm3[B]=='y') lk_sample();
delay(d1);
if (dm3[B]=='y') lk_hold();
rcvroff();
obspower(tpwr);
decpower(pwClvl);
dec2power(pwNlvl);
decpwrf(rfC);
obsoffset(tof);
decoffset(dofa);
dec2offset(dof2);
txphase(t3);
delay(1.0e-5);
decrgpulse(pwC, zero, 0.0, 0.0); /*destroy C13 magnetization*/
zgradpulse(gzlvl1, 0.5e-3);
delay(grecov/2);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl1, 0.5e-3);
delay(5.0e-4);
if(dm3[B] == 'y') /*optional 2H decoupling on */
{
dec3unblank();
dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank();
setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
}
rgpulse(pw, t3, 0.0, 0.0); /* 1H pulse excitation */
decphase(zero);
delay(0.5*del + tau1 - 2.0*pwC);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
txphase(zero);
delay(tau1);
rgpulse(2.0*pw, zero, 0.0, 0.0);
zgradpulse(icosel1*gzlvl1, 0.1*gt1);
decphase(t5);
delay(0.5*del - 0.1*gt1);
simpulse(pw, pwC, zero, t5, 0.0, 0.0);
zgradpulse(gzlvl3, gt3);
decphase(zero);
delay(0.5*del2 - gt3);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl3, gt3);
txphase(t6);
decphase(one);
delay(0.5*del2 - gt3);
simpulse(pw, pwC, t6, one, 0.0, 0.0);
zgradpulse(gzlvl4, gt3);
txphase(zero);
decphase(zero);
delay(0.5*del1 - gt3);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl4, gt3);
delay(0.5*del1 - gt3);
decrgpulse(pwC, zero, 0.0, 0.0);
decpwrf(rfd);
delay(2.0e-6);
initval(ncyc, v2);
starthardloop(v2);
decrgpulse(4.9*p_d,zero,0.0,0.0);
decrgpulse(7.9*p_d,two,0.0,0.0);
decrgpulse(5.0*p_d,zero,0.0,0.0);
decrgpulse(5.5*p_d,two,0.0,0.0);
decrgpulse(0.6*p_d,zero,0.0,0.0);
decrgpulse(4.6*p_d,two,0.0,0.0);
decrgpulse(7.2*p_d,zero,0.0,0.0);
decrgpulse(4.9*p_d,two,0.0,0.0);
decrgpulse(7.4*p_d,zero,0.0,0.0);
decrgpulse(6.8*p_d,two,0.0,0.0);
decrgpulse(7.0*p_d,zero,0.0,0.0);
decrgpulse(5.2*p_d,two,0.0,0.0);
decrgpulse(5.4*p_d,zero,0.0,0.0);
decrgpulse(0.6*p_d,two,0.0,0.0);
decrgpulse(4.5*p_d,zero,0.0,0.0);
decrgpulse(7.3*p_d,two,0.0,0.0);
decrgpulse(5.1*p_d,zero,0.0,0.0);
decrgpulse(7.9*p_d,two,0.0,0.0);
decrgpulse(4.9*p_d,two,0.0,0.0);
decrgpulse(7.9*p_d,zero,0.0,0.0);
decrgpulse(5.0*p_d,two,0.0,0.0);
decrgpulse(5.5*p_d,zero,0.0,0.0);
decrgpulse(0.6*p_d,two,0.0,0.0);
decrgpulse(4.6*p_d,zero,0.0,0.0);
decrgpulse(7.2*p_d,two,0.0,0.0);
decrgpulse(4.9*p_d,zero,0.0,0.0);
decrgpulse(7.4*p_d,two,0.0,0.0);
decrgpulse(6.8*p_d,zero,0.0,0.0);
decrgpulse(7.0*p_d,two,0.0,0.0);
decrgpulse(5.2*p_d,zero,0.0,0.0);
decrgpulse(5.4*p_d,two,0.0,0.0);
decrgpulse(0.6*p_d,zero,0.0,0.0);
decrgpulse(4.5*p_d,two,0.0,0.0);
decrgpulse(7.3*p_d,zero,0.0,0.0);
decrgpulse(5.1*p_d,two,0.0,0.0);
decrgpulse(7.9*p_d,zero,0.0,0.0);
decrgpulse(4.9*p_d,two,0.0,0.0);
decrgpulse(7.9*p_d,zero,0.0,0.0);
decrgpulse(5.0*p_d,two,0.0,0.0);
decrgpulse(5.5*p_d,zero,0.0,0.0);
decrgpulse(0.6*p_d,two,0.0,0.0);
decrgpulse(4.6*p_d,zero,0.0,0.0);
decrgpulse(7.2*p_d,two,0.0,0.0);
decrgpulse(4.9*p_d,zero,0.0,0.0);
decrgpulse(7.4*p_d,two,0.0,0.0);
decrgpulse(6.8*p_d,zero,0.0,0.0);
decrgpulse(7.0*p_d,two,0.0,0.0);
decrgpulse(5.2*p_d,zero,0.0,0.0);
decrgpulse(5.4*p_d,two,0.0,0.0);
decrgpulse(0.6*p_d,zero,0.0,0.0);
decrgpulse(4.5*p_d,two,0.0,0.0);
decrgpulse(7.3*p_d,zero,0.0,0.0);
decrgpulse(5.1*p_d,two,0.0,0.0);
decrgpulse(7.9*p_d,zero,0.0,0.0);
decrgpulse(4.9*p_d,zero,0.0,0.0);
decrgpulse(7.9*p_d,two,0.0,0.0);
decrgpulse(5.0*p_d,zero,0.0,0.0);
decrgpulse(5.5*p_d,two,0.0,0.0);
decrgpulse(0.6*p_d,zero,0.0,0.0);
decrgpulse(4.6*p_d,two,0.0,0.0);
decrgpulse(7.2*p_d,zero,0.0,0.0);
decrgpulse(4.9*p_d,two,0.0,0.0);
decrgpulse(7.4*p_d,zero,0.0,0.0);
decrgpulse(6.8*p_d,two,0.0,0.0);
decrgpulse(7.0*p_d,zero,0.0,0.0);
decrgpulse(5.2*p_d,two,0.0,0.0);
decrgpulse(5.4*p_d,zero,0.0,0.0);
decrgpulse(0.6*p_d,two,0.0,0.0);
decrgpulse(4.5*p_d,zero,0.0,0.0);
decrgpulse(7.3*p_d,two,0.0,0.0);
decrgpulse(5.1*p_d,zero,0.0,0.0);
decrgpulse(7.9*p_d,two,0.0,0.0);
endhardloop();
dec2phase(zero);
decphase(zero);
txphase(zero);
decpwrf(rfC);
delay(tau2);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
delay(tau2);
decpwrf(rfC);
zgradpulse(-icosel2*gzlvl2, 1.8*gt1);
delay(grecov+2.0e-6);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
decpwrf(rfC);
zgradpulse(icosel2*gzlvl2, 1.8*gt1);
delay(grecov + pwN);
decrgpulse(pwC, zero, 0.0, 0.0);
decpwrf(rfC);
decrgpulse(pwC, zero, 2.0e-6, 0.0);
zgradpulse(gzlvl5, gt5);
delay(0.5*del1 - gt5);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
txphase(one);
decphase(t10);
delay(0.5*del1 - gt5);
simpulse(pw, pwC, one, t10, 0.0, 0.0);
zgradpulse(gzlvl6, gt5);
txphase(zero);
decphase(zero);
delay(0.5*del2 - gt5);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl6, gt5);
delay(0.5*del2 - gt5);
simpulse(pw, pwC, zero, zero, 0.0, 0.0);
delay(0.5*del - 0.5*pwC);
simpulse(2.0*pw,2.0*pwC, zero, zero, 0.0, 0.0);
if (STUD[A]=='y') decpower(studlvl);
else
{
decpower(dpwr);
dec2power(dpwr2);
}
zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
if(dm3[B] == 'y')
delay(0.5*del - gt1 -1/dmf3 - 2.0*GRADIENT_DELAY - POWER_DELAY);
else
delay(0.5*del - gt1 - 2.0*GRADIENT_DELAY - POWER_DELAY);
if(dm3[B] == 'y') /*optional 2H decoupling off */
{
dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3);
dec3blank();
}
decpower(dpwr); /* POWER_DELAY */
if (dm3[B]=='y') lk_sample();
if ((STUD[A]=='y') && (dm[C] == 'y'))
{decpower(studlvl);
decunblank();
decon();
decprgon(rna_stCdec,1/stdmf, 1.0);
startacq(alfa);
acquire(np, 1.0/sw);
decprgoff();
decoff();
decblank();
}
else
status(C);
setreceiver(t11);
}
pulsesequence()
{
/* DECLARE VARIABLES */
char imino[MAXSTR], /* Sets dof2 for imino region */
amino[MAXSTR], /* Sets dof2 for amino region */
f1180[MAXSTR]; /* Flag to start t1 @ halfdwell */
int icosel, /* used to get n and p type */
t1_counter;
double tau1, /* t1 delay */
lambdaN = 0.94/(4.0*getval("JNH")), /* 1/4J N-H INEPT delay */
lambdaN_int, /* interval in CPMG train */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
dof2a, /* offset for imino/amino */
tpwr = getval("tpwr"), /* power for H1 pulses */
pw = getval("pw"), /* H1 90 degree pulse length at tpwr */
compH = getval("compH"),
ncyc = getval("ncyc"), /* number of cycles in CPMG train */
sw1 = getval("sw1"),
grecov = getval("grecov"),
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs, /* power for the pwHs ("rna_H2Osinc") pulse */
pwHs2 = getval("pwHs2"), /* H1 90 degree pulse length at tpwrs2 */
tpwrs2, /* power for the pwHs2 square pulse */
gt1 = getval("gt1"), /* coherence pathway gradients */
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gt3 = getval("gt3");
getstr("imino",imino);
getstr("amino",amino);
getstr("f1180",f1180);
/* LOAD PHASE TABLE */
settable(t1,1,phi1);
settable(t2,2,phi2);
settable(t3,1,phi3);
settable(t9,8,phi9);
settable(t10,1,phi10);
settable(t11,1,phi11);
settable(t12,1,phi12);
settable(t13,1,phi13);
settable(t14,4,rec);
/* INITIALIZE VARIABLES */
/* IMINO-region setting of dof2 */
if (imino[A] == 'y')
dof2a = dof2 - 45*dfrq2;
/* AMINO-region setting of dof2 */
else if (amino[A] == 'y')
dof2a = dof2 - 115*dfrq2;
else
dof2a = dof;
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /* needs 1.69 times more */
tpwrs = (int) (tpwrs); /* power than a square pulse */
/* selective H20 square pulse */
tpwrs2 = tpwr - 20.0*log10(pwHs2/(compH*pw));
tpwrs2 = (int) (tpwrs2);
/* number of cycles and mixing time */
ncyc = (int) (ncyc + 0.5);
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 1)
{ tsadd(t10,2,4); icosel = 1; }
else icosel = -1;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t2,2,4); tsadd(t14,2,4); }
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1/2.0;
/* CHECK VALIDITY OF PARAMETER RANGE */
if ( ((imino[A]=='y') && (amino[A]=='y')) )
{
printf(" Choose ONE of imino='y' OR amino='y' ");
psg_abort(1);
}
if((dm[A] == 'y' || dm[B] == 'y'))
{
printf("incorrect dec1 decoupler flag! Should be 'nny' or 'nnn' ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{
printf("incorrect dec2 decoupler flags! Should be 'nnn' or 'nny' ");
psg_abort(1);
}
if( ((dm[C] == 'y') && (dm2[C] == 'y') && (at > 0.18)) )
{
text_error("check at time! Don't fry probe !! ");
psg_abort(1);
}
if( dpwr > 50 )
{
printf("don't fry the probe, DPWR too large! ");
psg_abort(1);
}
if( dpwr2 > 50 )
{
printf("don't fry the probe, DPWR2 too large! ");
psg_abort(1);
}
if( pw > 20.0e-6 )
{
printf("dont fry the probe, pw too high ! ");
psg_abort(1);
}
if( pwC > 40.0e-6 )
{
printf("dont fry the probe, pwC too high ! ");
psg_abort(1);
}
if( pwN > 100.0e-6 )
{
printf("dont fry the probe, pwN too high ! ");
psg_abort(1);
}
if (ncyc > 24)
{
printf("CPMG heating! Reduce no. of ncyc!! ");
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
rcvroff();
obspower(tpwr);
decpower(pwClvl);
dec2power(pwNlvl);
obsoffset(tof); /* Set the proton frequency to H2O */
dec2offset(dof2a); /* Set the nitrogen frequency to Nh2 or Nh */
decoffset(dof); /* Set the carbon frequency for decoupling */
txphase(zero);
decphase(zero);
dec2phase(zero);
delay(d1);
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 magnetization*/
zgradpulse(gzlvl0, 0.5e-3);
delay(grecov/2);
dec2rgpulse(pwN, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
initval(ncyc,v1);
lambdaN_int = ((2.0*lambdaN)/(2*ncyc));
dec2phase(zero);
delay(5.0e-4);
rcvroff();
rgpulse(pw, zero, 50.0e-6, 0.0);
assign(zero,v5);
if ( ncyc > 0 )
{
loop(v1,v14);
assign(v5,v6); /* v6 = 0, 1, 2, 3, 4, 5, 6, 7, 8, 9*/
hlv(v5,v7); /* v7 = 0, 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, */
hlv(v7,v8); /* v7 = 0, 0, 0, 0, 1, 1, 1, 1, 2, 2 */
mod2(v6,v6); /* v6 = 0, 1, 0, 1, 0, 1, 0, 1, 0, 1 */
mod2(v8,v8); /* v7 = 0, 0, 0, 0, 1, 1, 1, 1, 0, 0 */
add(v6,v8,v9); /* v9 = 0, 1, 0, 1, 1, 2, 1, 2, 0, 1 */
mod2(v9,v9); /* v9 = 0, 1, 0, 1, 1, 0, 1, 0, 0, 1*/
hlv(v8,v10); /* v7 = 0, 0, 0, 0, 0, 0, 0, 0,
1, 1, 1, 1, 1, 1, 1, 1, 2, 2 */
mod2(v10,v10); /* v10 = 0, 0, 0, 0, 0, 0, 0, 0,
1, 1, 1, 1, 1, 1, 1, 1)*/
dbl(v10,v10); /* v10 = 0, 0, 0, 0, 0, 0, 0, 0,
2, 2, 2, 2, 2, 2, 2, 2)*/
add(v9,v10,v11); /* v11 = 0, 1, 0, 1, 1, 0, 1, 0,
2, 3, 2, 3, 3, 2, 3, 2)*/
incr(v5); /* increment v5 by 1 */
txphase(v11);
decphase(v11);
delay(lambdaN_int);
sim3pulse(2*pw,0.0,2.0*pwN,v11,zero,v11,0.0,0.0);
delay(lambdaN_int);
endloop(v14);
txphase(t1);
}
rgpulse(pw,t1,0.0, 0.0);
txphase(one);
dec2phase(t2);
obspower(tpwrs);
shaped_pulse("rna_H2Osinc", pwHs, one, 5.0e-4, 0.0);
txphase(t11);
obspower(tpwr);
zgradpulse(gzlvl3,gt3);
delay(grecov);
dec2rgpulse(pwN,t2,0.0,0.0);
dec2phase(t9);
delay(tau1);
rgpulse(2.0*pw, t11, 0.0, 0.0);
delay(tau1);
delay(gt1 + grecov - 2.0*pw - SAPS_DELAY);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
dec2phase(t10);
zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
delay(grecov - 2.0*GRADIENT_DELAY);
sim3pulse(pw,0.0,pwN,zero,zero,t10,0.0,0.0);
assign(zero,v5);
if ( ncyc > 0 )
{
loop(v1,v14);
assign(v5,v6); /* v6 = 0, 1, 2, 3, 4, 5, 6, 7, 8, 9*/
hlv(v5,v7); /* v7 = 0, 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, */
hlv(v7,v8); /* v7 = 0, 0, 0, 0, 1, 1, 1, 1, 2, 2 */
mod2(v6,v6); /* v6 = 0, 1, 0, 1, 0, 1, 0, 1, 0, 1 */
mod2(v8,v8); /* v7 = 0, 0, 0, 0, 1, 1, 1, 1, 0, 0 */
add(v6,v8,v9); /* v9 = 0, 1, 0, 1, 1, 2, 1, 2, 0, 1 */
mod2(v9,v9); /* v9 = 0, 1, 0, 1, 1, 0, 1, 0, 0, 1*/
hlv(v8,v10); /* v7 = 0, 0, 0, 0, 0, 0, 0, 0,
1, 1, 1, 1, 1, 1, 1, 1, 2, 2 */
mod2(v10,v10); /* v10 = 0, 0, 0, 0, 0, 0, 0, 0,
1, 1, 1, 1, 1, 1, 1, 1)*/
dbl(v10,v10); /* v10 = 0, 0, 0, 0, 0, 0, 0, 0,
2, 2, 2, 2, 2, 2, 2, 2)*/
add(v9,v10,v11); /* v11 = 0, 1, 0, 1, 1, 0, 1, 0,
2, 3, 2, 3, 3, 2, 3, 2)*/
incr(v5); /* increment v5 by 1 */
txphase(v11);
decphase(v11);
delay(lambdaN_int);
sim3pulse(2*pw,0.0,2.0*pwN,v11,zero,v11,0.0,0.0);
delay(lambdaN_int);
endloop(v14);
}
txphase(t12);
dec2phase(t3);
sim3pulse(pw, 0.0, pwN, t12, zero, t3, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
if ( ncyc > 0 )
{
loop(v1,v14);
assign(v5,v6); /* v6 = 0, 1, 2, 3, 4, 5, 6, 7, 8, 9*/
hlv(v5,v7); /* v7 = 0, 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, */
hlv(v7,v8); /* v7 = 0, 0, 0, 0, 1, 1, 1, 1, 2, 2 */
mod2(v6,v6); /* v6 = 0, 1, 0, 1, 0, 1, 0, 1, 0, 1 */
mod2(v8,v8); /* v7 = 0, 0, 0, 0, 1, 1, 1, 1, 0, 0 */
add(v6,v8,v9); /* v9 = 0, 1, 0, 1, 1, 2, 1, 2, 0, 1 */
mod2(v9,v9); /* v9 = 0, 1, 0, 1, 1, 0, 1, 0, 0, 1*/
hlv(v8,v10); /* v7 = 0, 0, 0, 0, 0, 0, 0, 0,
1, 1, 1, 1, 1, 1, 1, 1, 2, 2 */
mod2(v10,v10); /* v10 = 0, 0, 0, 0, 0, 0, 0, 0,
1, 1, 1, 1, 1, 1, 1, 1)*/
dbl(v10,v10); /* v10 = 0, 0, 0, 0, 0, 0, 0, 0,
2, 2, 2, 2, 2, 2, 2, 2)*/
add(v9,v10,v11); /* v11 = 0, 1, 0, 1, 1, 0, 1, 0,
2, 3, 2, 3, 3, 2, 3, 2)*/
incr(v5); /* increment v5 by 1 */
txphase(v11);
decphase(v11);
delay(lambdaN_int);
sim3pulse(2*pw,0.0,2.0*pwN,v11,zero,v11,0.0,0.0);
delay(lambdaN_int);
endloop(v14);
}
rgpulse(pw, zero, 0.0, 0.0);
txphase(t13);
delay((gt1/10.0) + grecov/2 - 0.5*pw + 2.0*GRADIENT_DELAY - SAPS_DELAY + 2*POWER_DELAY);
rgpulse(2.0*pw, t13, 0.0, 0.0);
decpower(dpwr);
dec2power(dpwr2); /* POWER_DELAY */
zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */
delay(grecov/2);
status(C);
setreceiver(t14);
}
void pulsesequence()
{
/* DECLARE VARIABLES */
char satflg[MAXSTR];
int t1_counter;
double
tau1, tau2, tau3,
pw = getval("pw"),
tpwr= getval("tpwr"),
mix = getval("mix"),
sw1 = getval("sw1"),
jch = getval("jch"),
pwC = getval("pwC"),
pwClvl = getval("pwClvl"),
pwNlvl = getval("pwNlvl"),
tauCH,
sw_hm1 = getval("sw_hm1"),
sw_cm1 = getval("sw_cm1"),
sw_cm2 = getval("sw_cm2"),
pwHs = getval("pwHs"),
swTilt,
angle_hm1 = getval("angle_hm1"),
angle_cm1 = getval("angle_cm1"),
angle_cm2 = getval("angle_cm2"),
cos_hm1, cos_cm1, cos_cm2,
satdly= getval("satdly"),
gstab = getval("gstab"),
gt0 = getval("gt0"), gzlvl0 = getval("gzlvl0"),
gt1 = getval("gt1"), gzlvl1 = getval("gzlvl1"),
gt2 = getval("gt2"), gzlvl2 = getval("gzlvl2"),
gt3 = getval("gt3"), gzlvl3 = getval("gzlvl3"),
gt4 = getval("gt4"), gzlvl4 = getval("gzlvl4"),
gt5 = getval("gt5"), gzlvl5 = getval("gzlvl5"),
gt6 = getval("gt6"), gzlvl6 = getval("gzlvl6"),
gt7 = getval("gt7"), gzlvl7 = getval("gzlvl7"),
gt8 = getval("gt8"), gzlvl8 = getval("gzlvl8"),
gt9 = getval("gt9"), gzlvl9 = getval("gzlvl9"),
gt10 = getval("gt10"), gzlvl10 = getval("gzlvl10");
cos_cm2=0.0;
getstr("satflg", satflg);
/* LOAD PHASE TABLE */
tauCH = 1.0/4.0/jch;
settable(t1,1,phi1); settable(t2,2,phi2);
settable(t3,4,phi3); settable(t4,8,phi4);
settable(t5,8,rec);
/* CHECK VALIDITY OF PARAMETER RANGES */
if (dpwr > 49) {printf("DPWR too large!" ); psg_abort(1); }
if (dpwr2 > 49) {printf("DPWR2 too large!"); psg_abort(1); }
/* Phases and delays related to PR-NMR */
/* sw1 is used as symbolic index */
if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); }
if (angle_hm1 < 0 || angle_cm1 < 0 || angle_hm1 > 90 || angle_cm1 > 90 )
{ printf("angles must be set between 0 and 90 degree.\n"); psg_abort(1); }
cos_hm1 = cos (PI*angle_hm1/180); cos_cm1 = cos (PI*angle_cm1/180);
if ( (cos_hm1*cos_hm1 + cos_cm1*cos_cm1) > 1.0) { printf ("Impossible angle combinations.\n"); psg_abort(1); }
else { cos_cm2 = sqrt(1 - (cos_hm1*cos_hm1 + cos_cm1*cos_cm1) ); angle_cm2 = acos(cos_cm2)*180/PI; }
if (ix == 1) d2_init = d2;
t1_counter = (int)((d2-d2_init)*sw1 + 0.5);
swTilt = sw_hm1*cos_hm1 + sw_cm1*cos_cm1 + sw_cm2*cos_cm2;
/* Note the reconstruction software assumes the indirectly determined dimension, here cm2 */
/* always have the phase change first */
if (phase1 == 1) {; } /* CC */
else if (phase1 == 2) { tsadd (t1, 1, 4); } /* SC */
else if (phase1 == 3) { tsadd (t2, 1, 4); } /* CS */
else if (phase1 == 4) { tsadd (t1, 1, 4); tsadd(t2, 1, 4); } /* SS */
if (phase2 ==1) {;} else { tsadd (t3, 1, 4); }
if (t1_counter %2) { tsadd(t3, 2, 4); tsadd(t5, 2, 4); }
tau1 = 1.0*t1_counter*cos_hm1/swTilt;
tau2 = 1.0*t1_counter*cos_cm1/swTilt;
tau3 = 1.0*t1_counter*cos_cm2/swTilt;
tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0;
if (ix ==1 )
{
printf ("Current Spectral Width:\t\t%5.2f\n", swTilt);
printf ("Angle_hm1: %5.2f \n", angle_hm1);
printf ("Angle_cm1: %5.2f \n", angle_cm1);
printf ("Angle_cm2: %5.2f \n", angle_cm2);
printf ("\n\n\n\n\n");
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
delay(d1);
rcvroff();
obsoffset(satfrq); obspower(tpwr); obspwrf(4095.0); txphase(zero);
decoffset(dof); decpower(pwClvl); decpwrf(4095.0); decphase(zero);
dec2offset(dof2); dec2power(pwNlvl); dec2pwrf(4095.0); dec2phase(zero);
/* Crush water and steady state carbon magnetization */
if (satflg[A] == 'y')
{
obspower(satpwr);
rgpulse(satdly, zero, 20.0e-6, 2.0e-6);
obspower(tpwr);
}
decrgpulse(pwC, zero, 2.0e-6, 2.0e-6); /*destroy C13 magnetization*/
zgradpulse(gzlvl0, gt0);
delay(gstab);
if (satflg[A] == 'y')
{
shiftedpulse("sinc", pwHs, 90.0, 0.0, zero, 2.0e-6, 2.0e-6);
}
decrgpulse(pwC, one, 2.0e-6, 2.0e-6);
zgradpulse(0.7*gzlvl0, gt0);
txphase(t1);
delay(gstab);
obsoffset(tof); obspower(tpwr);
status(B);
rgpulse(pw, t1, 2.0e-6, 2.0e-6); /* 1H pulse excitation */
if (tau1 > pwC)
{
delay(tau1 - pwC);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
delay(tau1 - pwC);
}
else
{
delay(2.0*tau1);
}
/* point a */
zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
txphase(zero); decphase(zero);
delay(tauCH - gt1 - 4.0e-6);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6);
delay(tauCH -gt1 -gstab -4.0e-6);
zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
txphase(one);
delay(gstab);
/* point b */
rgpulse(pw, one, 2.0e-6, 2.0e-6);
/* ======================HzCz=================== */
zgradpulse(gzlvl2, gt2);
txphase(zero); decphase(t2);
delay(gstab);
/* ======================HzCz=================== */
decrgpulse(pwC, t2, 2.0e-6, 0.0);
if ((tau2 - 2.0*pwC/PI -pw) > 0 )
{
delay(tau2 - 2.0*pwC/PI - pw);
rgpulse (2.0*pw, zero, 0.0, 0.0);
decphase(zero);
delay(tau2 - 2.0*pwC/PI - pw);
}
else
{
delay(2.0*tau2);
decphase(one); delay(2.0e-6);
simpulse(2.0*pw, 2.0*pwC, zero, one, 0.0, 0.0);
decphase(zero); delay(2.0e-6);
}
decrgpulse(pwC, zero, 0.0, 2.0e-6);
/* ======================HzCz=================== */
zgradpulse(gzlvl3, gt3);
txphase(zero);
delay(gstab);
/* ======================HzCz=================== */
rgpulse(pw, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl4, gt4);
delay(tauCH - gt4 - 4.0e-6);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6);
delay(tauCH - gt4 - gstab -4.0e-6);
zgradpulse(gzlvl4, gt4);
txphase(one);
delay(gstab);
rgpulse(pw, one, 2.0e-6, 2.0e-6);
/* H only, beginning of NOE transfer period */
obsoffset(satfrq);
decphase(zero);
delay(mix - gt5 - gt6 - pwC -1.0e-3 -2.0*pwHs );
txphase(zero);
shiftedpulse("sinc", pwHs, 90.0, 0.0, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl5, gt5);
delay(gstab);
txphase(one);
decrgpulse(pwC,zero,2.0e-6, 2.0e-6);
shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl6, gt6);
txphase(zero);
delay(gstab);
/* End of NOE transfer period */
/* Second HSQC step begins here */
rgpulse(pw,zero,2.0e-6,2.0e-6);
zgradpulse(gzlvl7, gt7);
delay(tauCH - gt7 - 4.0e-6 );
simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6);
delay(tauCH - gt7 - gstab -4.0e-6 );
zgradpulse(gzlvl7, gt7);
txphase(one);
delay(gstab);
rgpulse(pw, one, 2.0e-6, 2.0e-6);
/* ------------HzCz----------------- */
zgradpulse(gzlvl8, gt8);
txphase(zero); decphase(t3);
delay(gstab);
/* ------------HzCz----------------- */
decrgpulse(pwC, t3, 2.0e-6,0.0);
if ( tau3 -2.0*pwC/PI - pw > 0.0 )
{
delay(tau3 - 2.0*pwC/PI - pw);
rgpulse(2.0*pw, zero, 0.0, 0.0);
decphase(zero);
delay(tau3 - 2.0*pwC/PI - pw);
}
else
{
delay(2.0*tau3);
decphase(one); delay(2.0e-6);
simpulse(2*pw, 2*pwC, zero, one, 0.0, 0.0);
decphase(zero); delay(2.0e-6);
}
decrgpulse(pwC, zero, 0.0, 2.0e-6);
/* ---- HzCz ------------*/
zgradpulse(gzlvl9, gt9);
txphase(t4);
delay(gstab);
/* ---- HzCz ------------*/
rgpulse(pw, t4, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl10, gt10);
delay(tauCH - gt10 - 4.0e-6 );
simpulse(2.0*pw, 2.0*pwC, t4, zero, 2.0e-6, 2.0e-6);
delay(tauCH - gt10 - gstab -4.0e-6 );
zgradpulse(gzlvl10, gt10);
delay(gstab);
rgpulse(pw, t4, 2.0e-6, rof2); /* flip-back pulse */
setreceiver(t5);
decpower(dpwr);
status(D);
}
pulsesequence()
{
/* DECLARE VARIABLES */
char fsat[MAXSTR],
fscuba[MAXSTR],
f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
ch_plane[MAXSTR]; /* Flag to start t2 @ halfdwell */
int phase, phase2, ni, ni2, ncyc,
t1_counter, /* used for states tppi in t1 */
t2_counter; /* used for states tppi in t2 */
double tau1, /* t1 delay */
tau2, /* t2 delay */
taua, /* ~ 1/4JCH = 1.7 ms */
taub, /* = 1/4JCH or 1/8JCH for editing */
TC, /* ~ 1/2JCaCo = 9 ms */
pw_ml, /* PW90 for mlev 1H decoupling */
pwN, /* PW90 for 15N pulse */
pwC, /* PW90 hard 13C pulse */
pwc90, /* PW90 for Ca or Co nucleus */
pw_dip, /* PW90 for Ca or Co nucleus */
pwreb180, /* PW180 for reburp */
pwcon180, /* PW for Ca or Co on-res 180 */
pwcoff180, /* PW for Ca or Co off-res 180 */
satpwr, /* low level 1H trans.power for presat */
tpwrml, /* power for 1H decoupling */
pwClvl, /* power level for 13C pulses on dec1 - 64 us
90 for part a of the sequence */
compH, /* compression factor */
compC, /* compression factor */
waltzB1, /* power level for proton decoupling */
d_c90, /* power level for Ca or Co 90 pulse */
d_c180, /* power level for Ca or Co 180 pulse */
d_coff180, /* power level for shifted 180 */
d_reb, /* power level for reburp 180 pulse */
dpwr_dip, /* power level for reburp 180 pulse */
pwNlvl, /* high dec2 pwr for 15N hard pulses */
sw1, /* sweep width in f1 */
sw2, /* sweep width in f2 */
dof_coca, /* offset between Co and Ca for comp180 */
bw,ofs,ppm, /* temporary Pbox parameters */
zeta,
zeta1,
gt0,
gt1,
gt2,
gt3,
gt4,
gt5,
gt6,
gt7,
gt8,
gstab,
gzlvl0,
gzlvl1,
gzlvl2,
gzlvl3,
gzlvl4,
gzlvl5,
gzlvl6,
gzlvl7,
gzlvl8;
/* LOAD VARIABLES */
getstr("fsat",fsat);
getstr("fscuba",fscuba);
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("ch_plane",ch_plane);
taua = getval("taua");
taub = getval("taub");
TC = getval("TC");
pwc90 = getval("pwc90");
pwN = getval("pwN");
pwC = getval("pwC");
pwClvl = getval("pwClvl");
compC = getval("compC");
compH = getval("compH");
waltzB1 = getval("waltzB1");
tpwr = getval("tpwr");
satpwr = getval("satpwr");
d_c180 = getval("d_c180");
d_reb = getval("d_reb");
dpwr = getval("dpwr");
pwNlvl = getval("pwNlvl");
phase = (int) ( getval("phase") + 0.5);
phase2 = (int) ( getval("phase2") + 0.5);
sw1 = getval("sw1");
sw2 = getval("sw2");
ni = getval("ni");
ni2 = getval("ni2");
ncyc = getval("ncyc");
gt0 = getval("gt0");
gt1 = getval("gt1");
gt2 = getval("gt2");
gt3 = getval("gt3");
gt4 = getval("gt4");
gt5 = getval("gt5");
gt6 = getval("gt6");
gt7 = getval("gt7");
gt8 = getval("gt8");
gstab = getval("gstab");
gzlvl0 = getval("gzlvl0");
gzlvl1 = getval("gzlvl1");
gzlvl2 = getval("gzlvl2");
gzlvl3 = getval("gzlvl3");
gzlvl4 = getval("gzlvl4");
gzlvl5 = getval("gzlvl5");
gzlvl6 = getval("gzlvl6");
gzlvl7 = getval("gzlvl7");
gzlvl8 = getval("gzlvl8");
/* LOAD PHASE TABLE */
settable(t1,1,phi1);
settable(t2,4,phi2);
settable(t3,2,phi3);
settable(t4,16,phi4);
settable(t5,1,phi5);
settable(t6,8,rec);
/* CHECK VALIDITY OF PARAMETER RANGES */
if( satpwr > 6 )
{
printf("TSATPWR too large !!! ");
psg_abort(1);
}
if( dpwr > 46 )
{
printf("don't fry the probe, DPWR too large! ");
psg_abort(1);
}
if( dpwr2 > 46 )
{
printf("don't fry the probe, DPWR2 too large! ");
psg_abort(1);
}
if( pwNlvl > 63 )
{
printf("don't fry the probe, DHPWR2 too large! ");
psg_abort(1);
}
if( pw > 200.0e-6 )
{
printf("dont fry the probe, pw too high ! ");
psg_abort(1);
}
if( pwN > 200.0e-6 )
{
printf("dont fry the probe, pwN too high ! ");
psg_abort(1);
}
if( pwC > 200.0e-6 )
{
printf("dont fry the probe, pwC too high ! ");
psg_abort(1);
}
if( ncyc > 9 )
{
printf("dont fry the probe, ncyc must be <= 9\n");
psg_abort(1);
}
if( gt0 > 10.0e-3 || gt1 > 10.0e-3 || gt2 > 10.0e-3 || gt3 >10.0e-3 ||
gt4 > 10.0e-3 || gt5 > 10.0e-3 || gt6 > 10.0e-3 || gt7 > 10.0e-3 )
{
printf("gt values are too long. Must be < 10.0e-3\n");
psg_abort(1);
}
/* Phase incrementation for hypercomplex 2D & 3D data */
if (phase == 2)
tsadd(t3,1,4);
if (phase2 == 2)
tsadd(t5,1,4);
/* Set up f1180 tau1 = t1 */
tau1 = d2;
if(f1180[A] == 'y') {
tau1 += 1.0 / (2.0*sw1) - 4.0*pwC - 4.0*2.0e-6 - 2.0*(2.0/PI)*pwN ;
if(tau1 < 0.4e-6) {
tau1 = 0.4e-6;
printf("tau1 is negative; decrease sw1 for proper phasing \n");
}
}
tau1 = tau1/2.0;
/* Set up f2180 tau2 = t2 */
tau2 = d3;
if(f2180[A] == 'y') {
tau2 += ( 1.0 / (2.0*sw2));
}
tau2 = tau2 / 2.0;
/* Calculate modifications to phases for States-TPPI acquisition in t1 & t2 */
if( ix == 1) d2_init = d2 ;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2) {
tsadd(t3,2,4);
tsadd(t6,2,4);
}
if( ix == 1) d3_init = d3 ;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2) {
tsadd(t5,2,4);
tsadd(t6,2,4);
}
pwc90 = 1/(4.0 * (4700*(dfrq/150))) ; /* 4.7kHz at 150 MHz 13C */
d_c90 = pwClvl - 20.0*log10(pwc90/(compC*pwC));
d_c90 = (int) (d_c90 + 0.5);
pwcon180 = 1/(4.0 * (10900*(dfrq/150))) ; /* 10.9kHz at 150 MHz 13C */ d_c180 = pwClvl - 20.0*log10(pwcon180/(compC*pwC));
d_c180 = (int) (d_c180 + 0.5);
/* Now include the Bax/Logan trick (shared time evolution in 13C) */
if(ni2 != 1)
zeta = (taub/2.0 + 2*pw) / ( (double)(ni2-1) );
else
zeta = 0.0;
zeta1 = zeta*( (double)t2_counter );
if (FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq");
bw = 132.0*ppm; ofs = bw; /* carrier at 42ppm, inversion at 174ppm */
spco180 = pbox_make("spco180","square180n", bw, ofs, compC*pwC, pwClvl);
spreb180 = pbox_make("spreb180","reburp", 20*dfrq, -4*dfrq, compC*pwC, pwClvl);
}
pwcoff180=spco180.pw; d_coff180=spco180.pwrf;
pwreb180=spreb180.pw; d_reb=spreb180.pwrf;
if (0.5*TC - 0.5*(ni2-1)/sw2 - pwcon180/2.0 - 2.0e-6 - pwcoff180 -2.0*2.0e-6 \
- WFG_START_DELAY - WFG_STOP_DELAY - POWER_DELAY < 0.4e-6) {
printf("ni2 too large !\n");
psg_abort(1);
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obsoffset(tof);
decoffset(dof);
dec2offset(dof2);
obspower(satpwr); /* Set transmitter power for 1H presaturation */
decpower(pwClvl); /* Set Dec1 power for hard 13C pulses */
dec2power(pwNlvl); /* Set Dec2 power for 15N hard pulses */
/* Presaturation Period */
status(B);
if (fsat[0] == 'y')
{
delay(2.0e-5);
rgpulse(d1,zero,2.0e-6,2.0e-6); /* presaturation */
obspower(tpwr); /* Set transmitter power for hard 1H pulses */
delay(2.0e-5);
if(fscuba[0] == 'y')
{
delay(2.2e-2);
rgpulse(pw,zero,2.0e-6,0.0);
rgpulse(2*pw,one,2.0e-6,0.0);
rgpulse(pw,zero,2.0e-6,0.0);
delay(2.2e-2);
}
}
else
{
delay(d1);
}
obspower(tpwr); /* Set transmitter power for hard 1H pulses */
txphase(zero);
dec2phase(zero);
delay(1.0e-5);
/* Begin Pulses */
status(B);
rcvroff();
delay(20.0e-6);
decrgpulse(pwC,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl0,gt0);
delay(gstab);
rgpulse(pw,zero,0.0,0.0); /* 90 deg 1H pulse */
zgradpulse(gzlvl1,gt1);
delay(taua - gt1); /* taua <= 1/4JCH */
simpulse(2*pw,2*pwC,zero,zero,0.0,0.0);
zgradpulse(gzlvl1,gt1);
delay(taua - gt1 ); /* taua <= 1/4JCH */
rgpulse(pw,t1,0.0,0.0);
zgradpulse(gzlvl2,gt2);
delay(gstab);
decrgpulse(pwC,t5,2.0e-6,0.0);
txphase(zero); decphase(zero);
delay(tau2);
dec2rgpulse(2*pwN,zero,0.0,0.0);
delay(taub/2.0 - 2*pwN);
rgpulse(2*pw,zero,0.0,0.0);
zgradpulse(gzlvl3,gt3);
delay(tau2 - zeta1);
decrgpulse(2.0*pwC,zero,0.0,0.0);
zgradpulse(gzlvl3,gt3);
delay(taub/2.0 - zeta1 + 2*pw);
decrgpulse(pwC,one,0.0,2.0e-6);
zgradpulse(gzlvl6,gt6/1.7);
delay(gstab);
pw_dip = 1/(4.0 * (6700*(dfrq/150))) ; /* 6.7kHz at 150 MHz 13C */
dpwr_dip = pwClvl - 20.0*log10(pw_dip/(compC*pwC));
dpwr_dip = (int) (dpwr_dip + 0.5);
decpower(dpwr_dip);
if( (float) ncyc > 0.1) {
decspinlock("FLOPSY8",pw_dip,1.0,zero,ncyc);
}
decphase(one);
decpower(d_c90);
zgradpulse(gzlvl6,gt6);
delay(gstab);
pw_ml = 1/(4.0 * waltzB1) ;
tpwrml = tpwr - 20.0*log10(pw_ml/(compH*pw));
tpwrml = (int) (tpwrml + 0.5);
obspower(tpwrml);
/* H decoupling on */
rgpulse(pw_ml,one,2.0e-6,0.0);
txphase(zero);
delay(2.0e-6);
obsprgon("waltz16",pw_ml,90.0);
xmtron();
/* Cz */
decrgpulse(pwc90,one,0.0,2.0e-6);
decpower(d_c180);
delay(0.5*TC - 2.0e-6 - POWER_DELAY - 2.0*pwN - 2.0e-6);
dec2rgpulse(2.0*pwN,zero,0.0,2.0e-6);
decrgpulse(pwcon180,zero,0.0,0.0);
delay(0.5*TC - POWER_DELAY );
decphase(t2);
decpower(d_c90);
decrgpulse(pwc90,t2,0.0,0.0);
/* CzNz */
/* H decoupling off */
xmtroff();
obsprgoff();
rgpulse(pw_ml,three,2.0e-6,2.0e-6);
zgradpulse(gzlvl4,gt4);
dec2phase(t3);
delay(gstab);
decpower(pwClvl);
dof_coca=dof+(110-42)*dfrq;
decoffset(dof_coca); /* move C carrier for comp180 */
decphase(one);
/* H decoupling on */
obspower(tpwrml);
rgpulse(pw_ml,one,2.0e-6,0.0);
txphase(zero);
delay(2.0e-6);
obsprgon("waltz16",pw_ml,90.0);
xmtron();
/* N evolution */
dec2rgpulse(pwN,t3, 0.0, 2.0e-6);
if(ch_plane[0] == 'y')
{
dec2phase(zero);
delay(0.2e-6);
}
else {
delay(tau1);
decrgpulse(pwC, one, 0.0, 0.0);
decrgpulse(2.0*pwC, zero, 2.0e-6, 2.0e-6);
decrgpulse(pwC, one, 0.0, 0.0);
delay(tau1);
}
dec2rgpulse(pwN, zero, 2.0e-6, 0.0);
/* H decoupling off */
xmtroff();
obsprgoff();
rgpulse(pw_ml,three,2.0e-6,2.0e-6);
obspower(tpwr);
decpower(d_c90);
decoffset(dof); /* move back C carrier */
decphase(t5);
/* clean-up before proceeding */
zgradpulse(gzlvl5,gt5);
delay(gstab);
decrgpulse(pwc90,zero,0.0,0.0);
/* refocus Ca-N and Ca-H couplings */
delay(0.5*TC - pwcon180/2.0 - pwcoff180 \
- WFG_START_DELAY - WFG_STOP_DELAY - POWER_DELAY );
decphase(zero);
decpower(pwClvl); decpwrf(d_coff180);
simshaped_pulse("","spco180",2.0*pw,pwcoff180,zero,zero,0.0e-6,0.0e-6); /* Bloch siegert correction */
decphase(zero); decpower(d_c180); decpwrf(4095.0);
decrgpulse(pwcon180,t4,0.0e-6,0.0e-6);
decpwrf(d_coff180); decpower(pwClvl);
dec2rgpulse(2.0*pwN,zero,0.0,0.0);
decshaped_pulse("spco180", pwcoff180, zero, 0.0e-6, 0.0e-6);
delay(taub/2.0);
rgpulse(2.0*pw,zero,0.0,0.0);
decpower(d_c90); decpwrf(4095.0);
decphase(zero);
delay(0.5*TC - taub/2.0 - 2.0*pw -pwcon180/2 - 2.0*pwN - pwcoff180 \
- WFG_START_DELAY - WFG_STOP_DELAY \
- 2.0*POWER_DELAY);
decrgpulse(pwc90,zero,0.0,0.0);
zgradpulse(gzlvl7,gt7);
delay(gstab);
rgpulse(pw,zero,0.0,0.0);
zgradpulse(gzlvl8,gt8);
txphase(zero);
dec2phase(zero);
decpwrf(d_reb); decpower(pwClvl);
delay(taua - 2.0*POWER_DELAY - gt8 - 0.5*pwreb180 );
simshaped_pulse("","spreb180",2.0*pw,pwreb180,zero,zero,0.0e-6,0.0e-6); /* Purge all C outside 26-46 ppm */
zgradpulse(gzlvl8,gt8);
decphase(zero);
dec2power(dpwr2); /* set power for 15N decoupling */
decpower(dpwr); /* set power for 13C decoupling */
decpwrf(4095.0);
delay(taua - 0.5*pwreb180 - gt8 - 3.0*POWER_DELAY);
rgpulse(pw,zero,0.0,0.0);
/* BEGIN ACQUISITION */
status(C);
setreceiver(t6);
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
ribose[MAXSTR], /* ribose CHn groups only */
AH2H8[MAXSTR], /* Adenine H2-H8 correlation */
H2Opurge[MAXSTR],
rna_stCdec[MAXSTR], /* calls STUD+ waveforms from shapelib */
STUD[MAXSTR]; /* apply automatically calculated STUD decoupling */
int t1_counter, /* used for states tppi in t1 */
t2_counter; /* used for states tppi in t2 */
double tau1, /* t1 delay */
tau2, /* t2 delay */
stdmf = getval("dmf80"), /* dmf for 80 ppm of STUD decoupling */
rf80 = getval("rf80"), /* rf in Hz for 80ppm STUD+ */
taua = getval("taua"), /* time delays for CH coupling evolution */
taub = getval("taub"),
tauc = getval("tauc"),
/* string parameter rna_stCdec calls stud decoupling waveform from your shapelib.*/
studlvl, /* coarse power for STUD+ decoupling */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfC, /* maximum fine power when using pwC pulses */
dofa, /* dof shifted to 80 ppm for ribose and 145 ppm for AH2H8 */
tofa, /* tof shifted to 7.5 ppm in t1 for AH2H8 */
/* p_d is used to calculate the isotropic mixing on the C-ribose region */
p_d, /* 50 degree pulse for DIPSI-3 at rfdC */
rfdC, /* fine power for 7.5 kHz or 4.0 kHz rf at 500MHz */
ncyc = getval("ncyc"), /* no. of cycles of DIPSI-3 */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
grecov = getval("grecov"), /* Gradient recovery delay, typically 150-200us */
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gt7 = getval("gt7"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6"),
gzlvl7 = getval("gzlvl7");
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("ribose",ribose);
getstr("AH2H8",AH2H8);
getstr("H2Opurge",H2Opurge);
getstr("STUD",STUD);
/* LOAD PHASE TABLE */
settable(t3,2,phi3);
settable(t5,4,phi5);
settable(t9,8,phi9);
settable(t11,8,rec);
/* INITIALIZE VARIABLES */
/* maximum fine power for pwC pulses */
rfC = 4095.0;
if (ribose[A] == 'y')
{
/* Center dof in RIBOSE region on 80ppm. */
tofa = tof;
dofa = dof - 30.0*dfrq;
/* dipsi-3 decoupling on C-ribose */
p_d = (5.0)/(9.0*4.0*7000.0*(sfrq/800)); /* 35ppm DIPSI-3 */
rfdC = (compC*4095.0*pwC*5.0)/(p_d*9.0);
rfdC = (int) (rfdC + 0.5);
ncyc = (int) (ncyc + 0.5);
}
else
{
/* Center dof in adenine C2-C4-C6-C8-C5 region on 145 ppm. */
tofa = tof + 2.5*sfrq;
dofa = dof + 35.0*dfrq;
/* dipsi-3 decoupling on C-aromatic */
p_d = (5.0)/(9.0*4.0*8000.0*(sfrq/800)); /* 40ppm DIPSI-3 */
rfdC = (compC*4095.0*pwC*5.0)/(p_d*9.0);
rfdC = (int) (rfdC + 0.5);
ncyc = (int) (ncyc + 0.5);
}
/* 80 ppm STUD+ decoupling */
strcpy(rna_stCdec, "wurst80");
studlvl = pwClvl + 20.0*log10(compC*pwC*4.0*rf80);
studlvl = (int) (studlvl + 0.5);
/* CHECK VALIDITY OF PARAMETER RANGES */
if((ribose[A] == 'y' && AH2H8[A] == 'y' ))
{ text_error("Choose either ribose='y' or AH2H8='y' !! ");
psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y' ))
{ text_error("incorrect dec1 decoupler flags! Should be 'nny' or 'nnn' ");
psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y'))
{ text_error("incorrect dec2 decoupler flags! Should be 'nny' or 'nnn' ");
psg_abort(1); }
if( (((dm[C] == 'y') && (dm2[C] == 'y')) && (STUD[A] == 'y')) )
{ text_error("incorrect dec2 decoupler flags! Should be 'nnn' if STUD='y'"); psg_abort(1); }
if((dm3[A] == 'y' || dm3[C] == 'y' ))
{ text_error("incorrect dec1 decoupler flags! Should be 'nyn' or 'nnn' "); psg_abort(1); }
if( dpwr > 50 )
{ text_error("don't fry the probe, DPWR too large! "); psg_abort(1); }
if( dpwr2 > 50 )
{ text_error("don't fry the probe, DPWR2 too large! "); psg_abort(1); }
if( (pw > 20.0e-6) && (tpwr > 56) )
{ text_error("don't fry the probe, pw too high ! "); psg_abort(1); }
if( (pwC > 40.0e-6) && (pwClvl > 56) )
{ text_error("don't fry the probe, pwN too high ! "); psg_abort(1); }
if( (pwN > 100.0e-6) && (pwNlvl > 56) )
{ text_error("don't fry the probe, pwN too high ! "); psg_abort(1); }
if ((dm3[B] == 'y' && dpwr3 > 44 ))
{ text_error ("Deuterium decoupling power too high ! "); psg_abort(1); }
if ((ncyc > 1 ) && (ix == 1))
{ text_error("mixing time is %f ms.\n",(ncyc*97.8*4*p_d)); }
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2)
tsadd(t3,1,4);
if (phase2 == 2)
tsadd(t5,1,4);
/* C13 TIME INCREMENTATION and set up f1180 */
/* Set up f1180 */
tau1 = d2;
if(f1180[A] == 'y')
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1/2.0;
/* Set up f2180 */
tau2 = d3;
if(f2180[A] == 'y')
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t3,2,4); tsadd(t11,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t5,2,4); tsadd(t11,2,4); }
/* BEGIN PULSE SEQUENCE */
status(A);
if (dm3[B] == 'y') lk_sample();
delay(d1);
if (dm3[B] == 'y') lk_hold();
rcvroff();
obspower(tpwr);
decpower(pwClvl);
dec2power(pwNlvl);
decpwrf(rfC);
obsoffset(tofa);
decoffset(dofa);
dec2offset(dof2);
txphase(t3);
delay(1.0e-5);
decrgpulse(pwC, zero, 0.0, 0.0); /*destroy C13 magnetization*/
zgradpulse(gzlvl0, 0.5e-3);
delay(grecov/2);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
delay(5.0e-4);
if (dm3[B] == 'y') /*optional 2H decoupling on */
{
dec3unblank();
dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank();
setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
}
rgpulse(pw, t3, 0.0, 0.0); /* 1H pulse excitation */
zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */
decphase(zero);
delay(taua + tau1 - gt0 - 2.0*GRADIENT_DELAY - 2.0*pwC);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
txphase(zero);
delay(tau1);
rgpulse(2.0*pw, zero, 0.0, 0.0);
zgradpulse(gzlvl0, gt0);
txphase(one);
decphase(t5);
obsoffset(tof);
delay(taua - gt0);
rgpulse(pw, one, 0.0, 0.0);
zgradpulse(gzlvl3, gt3);
delay(grecov);
decrgpulse(pwC, t5, 0.0, 0.0);
delay(tau2);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */
decphase(zero);
delay(taub - 2.0*pwN - gt4 - 2.0*GRADIENT_DELAY);
txphase(zero);
decpwrf(rfC);
delay(taub - 2.0*pw);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(tau2);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
delay(taub);
zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */
decpwrf(rfdC);
delay(taub - gt4 - 2.0*GRADIENT_DELAY);
decrgpulse(1.0e-3, zero, 0.0, 0.0);
initval(ncyc, v2);
starthardloop(v2);
decrgpulse(4.9*p_d,one,0.0,0.0);
decrgpulse(7.9*p_d,three,0.0,0.0);
decrgpulse(5.0*p_d,one,0.0,0.0);
decrgpulse(5.5*p_d,three,0.0,0.0);
decrgpulse(0.6*p_d,one,0.0,0.0);
decrgpulse(4.6*p_d,three,0.0,0.0);
decrgpulse(7.2*p_d,one,0.0,0.0);
decrgpulse(4.9*p_d,three,0.0,0.0);
decrgpulse(7.4*p_d,one,0.0,0.0);
decrgpulse(6.8*p_d,three,0.0,0.0);
decrgpulse(7.0*p_d,one,0.0,0.0);
decrgpulse(5.2*p_d,three,0.0,0.0);
decrgpulse(5.4*p_d,one,0.0,0.0);
decrgpulse(0.6*p_d,three,0.0,0.0);
decrgpulse(4.5*p_d,one,0.0,0.0);
decrgpulse(7.3*p_d,three,0.0,0.0);
decrgpulse(5.1*p_d,one,0.0,0.0);
decrgpulse(7.9*p_d,three,0.0,0.0);
decrgpulse(4.9*p_d,three,0.0,0.0);
decrgpulse(7.9*p_d,one,0.0,0.0);
decrgpulse(5.0*p_d,three,0.0,0.0);
decrgpulse(5.5*p_d,one,0.0,0.0);
decrgpulse(0.6*p_d,three,0.0,0.0);
decrgpulse(4.6*p_d,one,0.0,0.0);
decrgpulse(7.2*p_d,three,0.0,0.0);
decrgpulse(4.9*p_d,one,0.0,0.0);
decrgpulse(7.4*p_d,three,0.0,0.0);
decrgpulse(6.8*p_d,one,0.0,0.0);
decrgpulse(7.0*p_d,three,0.0,0.0);
decrgpulse(5.2*p_d,one,0.0,0.0);
decrgpulse(5.4*p_d,three,0.0,0.0);
decrgpulse(0.6*p_d,one,0.0,0.0);
decrgpulse(4.5*p_d,three,0.0,0.0);
decrgpulse(7.3*p_d,one,0.0,0.0);
decrgpulse(5.1*p_d,three,0.0,0.0);
decrgpulse(7.9*p_d,one,0.0,0.0);
decrgpulse(4.9*p_d,three,0.0,0.0);
decrgpulse(7.9*p_d,one,0.0,0.0);
decrgpulse(5.0*p_d,three,0.0,0.0);
decrgpulse(5.5*p_d,one,0.0,0.0);
decrgpulse(0.6*p_d,three,0.0,0.0);
decrgpulse(4.6*p_d,one,0.0,0.0);
decrgpulse(7.2*p_d,three,0.0,0.0);
decrgpulse(4.9*p_d,one,0.0,0.0);
decrgpulse(7.4*p_d,three,0.0,0.0);
decrgpulse(6.8*p_d,one,0.0,0.0);
decrgpulse(7.0*p_d,three,0.0,0.0);
decrgpulse(5.2*p_d,one,0.0,0.0);
decrgpulse(5.4*p_d,three,0.0,0.0);
decrgpulse(0.6*p_d,one,0.0,0.0);
decrgpulse(4.5*p_d,three,0.0,0.0);
decrgpulse(7.3*p_d,one,0.0,0.0);
decrgpulse(5.1*p_d,three,0.0,0.0);
decrgpulse(7.9*p_d,one,0.0,0.0);
decrgpulse(4.9*p_d,one,0.0,0.0);
decrgpulse(7.9*p_d,three,0.0,0.0);
decrgpulse(5.0*p_d,one,0.0,0.0);
decrgpulse(5.5*p_d,three,0.0,0.0);
decrgpulse(0.6*p_d,one,0.0,0.0);
decrgpulse(4.6*p_d,three,0.0,0.0);
decrgpulse(7.2*p_d,one,0.0,0.0);
decrgpulse(4.9*p_d,three,0.0,0.0);
decrgpulse(7.4*p_d,one,0.0,0.0);
decrgpulse(6.8*p_d,three,0.0,0.0);
decrgpulse(7.0*p_d,one,0.0,0.0);
decrgpulse(5.2*p_d,three,0.0,0.0);
decrgpulse(5.4*p_d,one,0.0,0.0);
decrgpulse(0.6*p_d,three,0.0,0.0);
decrgpulse(4.5*p_d,one,0.0,0.0);
decrgpulse(7.3*p_d,three,0.0,0.0);
decrgpulse(5.1*p_d,one,0.0,0.0);
decrgpulse(7.9*p_d,three,0.0,0.0);
endhardloop();
decrgpulse(9.0*p_d/5.0, t9, 2.0e-6, 0.0);
if( H2Opurge[A] == 'y' )
{obspwrf(1000.0); rgpulse(900*pw, zero, 0.0, 0.0);
rgpulse(500*pw, one, 0.0, 0.0); obspwrf(4095.0); }
zgradpulse(gzlvl7, gt7);
decpwrf(rfC);
delay(50.0e-6);
rgpulse(pw,zero,0.0,0.0);
zgradpulse(gzlvl7, gt7/1.6);
decrgpulse(pwC, three, 100.0e-6, 0.0);
zgradpulse(gzlvl5, gt5);
decphase(zero);
delay(tauc - gt5);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
delay(tauc - gt5);
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl3, gt3);
if(dm3[B] == 'y') /*optional 2H decoupling off */
{
dec3rgpulse(1/dmf3, three, 0.0, 0.0);
dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3);
dec3blank();
}
delay(grecov);
rgpulse(pw, zero, 0.0, 0.0);
zgradpulse(gzlvl6, gt5);
delay(taua - gt5);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl6, gt5);
if (STUD[A]=='y') decpower(studlvl);
else
{
decpower(dpwr);
dec2power(dpwr2);
}
delay(taua - gt5);
rgpulse(pw, zero, 0.0, rof2);
rcvron();
if (dm3[B] == 'y') lk_sample();
setreceiver(t11);
if ((STUD[A]=='y') && (dm[C] == 'y'))
{
decpower(studlvl);
decunblank();
decon();
decprgon(rna_stCdec,1/stdmf, 1.0);
startacq(alfa);
acquire(np, 1.0/sw);
decprgoff();
decoff();
decblank();
}
else
status(C);
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR],
bottom[MAXSTR],
right[MAXSTR],
C13refoc[MAXSTR];
int t1_counter;
double tau1, /* t1 delay */
taua=getval("taua"), /* < 1 / 4J(NH) 2.25 ms */
taub=getval("taub"), /* 1 / 4J(NH) 2.75 ms */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
compH = getval("compH"), /* adjustment for H1 amplifier compression */
compN = getval("compN"), /* adjustment for N15 amplifier compression */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs, /* power for the pwHs ("H2Osinc") pulse */
finepwrf = getval("finepwrf"), /* fine power adjustment */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gzlvlr = getval("gzlvlr"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5");
getstr("f1180",f1180);
getstr("bottom",bottom);
getstr("right",right);
getstr("C13refoc",C13refoc);
/* INITIALIZE VARIABLES */
compN=compN;
compC=compC;
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/
tpwrs = (int) (tpwrs); /*power than a square pulse */
tpwrs = tpwrs+6; /* increase attenuator setting so that
fine power control can be varied about the nominal 2048 value */
/* check validity of parameter range */
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y'))
{
printf("incorrect Dec1 decoupler flags! ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'y'))
{
printf("incorrect Dec2 decoupler flags! ");
psg_abort(1);
}
if( dpwr > 50 )
{
printf("don't fry the probe, dpwr too large! ");
psg_abort(1);
}
if( dpwr2 > 50 )
{
printf("don't fry the probe, dpwr2 too large! ");
psg_abort(1);
}
if( pwNlvl > 63 )
{
printf("don't fry the probe, pwNlvl too large !");
psg_abort(1);
}
if( pwClvl > 63 )
{
printf("don't fry the probe, pwClvl too large !");
psg_abort(1);
}
if( gzlvlr > 500 )
{
printf("don't fry the probe, gzlvl0 too large !");
psg_abort(1);
}
/* LOAD VARIABLES */
settable(t1, 8, phi1);
if (bottom[A]=='y')
{
settable(t2, 1, ph_y);
settable(t5, 2, phi5);
settable(t7, 2, phi6);
}
else
{
settable(t2, 1, phy);
settable(t5, 2, phi6);
settable(t7, 2, phi5);
}
if (right[A]=='y')
settable(t3, 1, ph_y);
else
settable(t3, 1, phy);
settable(t4, 8, phi4);
settable(t6, 8, rec);
/* Set up f1180 */
tau1 = d2;
if(f1180[A] == 'y' && C13refoc[A] == 'n')
tau1 += ( 1.0 / (2.0*sw1) - pw);
if(f1180[A] == 'y' && C13refoc[A] == 'y')
tau1 += ( 1.0 / (2.0*sw1) - 2.0*pwC - 4.0e-6 - pw);
if(f1180[A] == 'n' && C13refoc[A] == 'n')
tau1 = tau1 - pw;
if(f1180[A] == 'n' && C13refoc[A] == 'y')
tau1 = ( tau1 - 2.0*pwC - 4.0e-6 - pw);
if(tau1 < 0.2e-6) tau1 = 0.2e-6;
/* set up for complex FID */
if (phase1 == 2)
{
tsadd(t2,2,4);
tsadd(t3,2,4);
tsadd(t6,2,4);
}
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1 ) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if( t1_counter %2 ) {
tsadd(t1,2,4);
tsadd(t4,2,4);
tsadd(t6,2,4);
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obsoffset(tof);
decoffset(dof+(50*dfrq)); /* 160 ppm for DEC */
dec2offset(dof2-(45*dfrq2)); /* Middle of imino-N15 = 155 ppm */
obspower(tpwr);
obspwrf(4095.0);
decpower(pwClvl);
dec2power(pwNlvl);
txphase(two);
decphase(zero);
dec2phase(zero);
delay(d1);
rcvroff();
delay(20.0e-6);
rgpulse(pw,two,0.0,0.0);
txphase(zero);
zgradpulse(gzlvl5, gt5);
delay(taua - gt5 - 2.0*GRADIENT_DELAY); /* delay < 1/4J(XH) */
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
txphase(one);
zgradpulse(gzlvl5, gt5);
delay(taua - gt5 - 2.0*GRADIENT_DELAY);
if (phase1 == 1)
sim3pulse(pw,0.0,pwN,one,zero,t1,0.0,0.0);
if (phase1 == 2)
sim3pulse(pw,0.0,pwN,one,zero,t4,0.0,0.0);
txphase(zero);
decphase(zero);
if (C13refoc[A] == 'y')
{
if (tau1>0.001)
{
zgradpulse(gzlvlr,(0.8*tau1/2.0 - 2.0*GRADIENT_DELAY ));
delay(0.2*tau1/2.0 );
}
else
delay(tau1/2.0);
decrgpulse(pwC,zero,0.0,0.0);
decrgpulse(2.0*pwC,one,2.0e-6,0.0);
decrgpulse(pwC,zero,2.0e-6,0.0);
if (tau1>0.001)
{
zgradpulse(-gzlvlr,(0.8*tau1/2.0 - 2.0*GRADIENT_DELAY ));
delay(0.2*tau1/2.0 );
}
else
if ((tau1/2.0)>0.0) delay(tau1/2.0);
}
else
{
if (tau1>0.001)
{
zgradpulse(gzlvlr,(0.8*tau1 - 2.0*GRADIENT_DELAY));
delay(0.2*tau1);
zgradpulse(-gzlvlr,(0.8*tau1 - 2.0*GRADIENT_DELAY ));
delay(0.2*tau1);
}
else
delay(tau1);
}
rgpulse(pw,t2,0.0,0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(gzlvl3,gt3);
delay(taub - gt3 - 2.0*GRADIENT_DELAY);
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
dec2phase(t3);
zgradpulse(gzlvl3,gt3);
delay(taub - gt3 - 2.0*GRADIENT_DELAY);
sim3pulse(pw,0.0,pwN,zero,zero,t3,0.0,0.0);
txphase(t5);
dec2phase(zero);
obspower(tpwrs);
obspwrf(finepwrf);
zgradpulse(gzlvl4,gt4);
delay(taub - gt4 - 4.0*POWER_DELAY - rof1 - 2.0*GRADIENT_DELAY - pwHs);
shaped_pulse("H2Osinc",pwHs,t5,0.0,0.0);
txphase(t7);
obspower(tpwr);
obspwrf(4095.0);
sim3pulse(2.0*pw,0.0e-6,2.0*pwN,t7,zero,zero,rof1,rof1);
txphase(t5);
obspwrf(finepwrf);
obspower(tpwrs);
shaped_pulse("H2Osinc",pwHs,t5,0.0,0.0);
txphase(zero);
obspower(tpwr);
obspwrf(4095.0);
zgradpulse(gzlvl4,gt4);
delay(taub - gt4 - 6.0*POWER_DELAY - rof1 - 2.0*GRADIENT_DELAY
- 0.5*(pwN-pw) - pwHs);
dec2rgpulse(pwN,zero,0.0,0.0);
decpower(dpwr);
dec2power(dpwr2);
/* acquire data */
status(C);
setreceiver(t6);
}
pulsesequence()
{
char
shname1[MAXSTR],
f1180[MAXSTR],
f2180[MAXSTR],
n15_flg[MAXSTR],
CT_flg[MAXSTR];
int icosel,
t1_counter,
t2_counter,
ni2 = getval("ni2"),
phase;
double d2_init=0.0,
d3_init=0.0,
pwS1,pwS2,pwS3,pwS4,pwS5,pwS6,
kappa,
lambda = getval("lambda"),
CTdelay = getval("CTdelay"),
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6"),
gt1 = getval("gt1"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gt6 = getval("gt6"),
gstab = getval("gstab"),
scale = getval("scale"),
sw1 = getval("sw1"),
tpwrsf = getval("tpwrsf"),
shlvl1,
shpw1 = getval("shpw1"),
pwC = getval("pwC"),
pwClvl = getval("pwClvl"),
pwNlvl = getval("pwNlvl"),
pwN = getval("pwN"),
dpwr2 = getval("dpwr2"),
d2 = getval("d2"),
t2a,t2b,halfT2,
t1a,t1b,halfT1,
shbw = getval("shbw"),
shofs = getval("shofs")-4.77,
timeTN = getval("timeTN"),
timeTN1 = getval("timeTN1"),
timeCN = getval("timeCN"),
tauC = getval("tauC"),
tauCC = getval("tauCC"),
tau1 = getval("tau1"),
tau2 = getval("tau2"),
taunh = getval("taunh");
getstr("shname1", shname1);
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("n15_flg",n15_flg);
getstr("CT_flg",CT_flg);
phase = (int) (getval("phase") + 0.5);
settable(t1,2,phi1);
settable(t2,4,phi2);
settable(t3,1,phi3);
settable(t4,8,phi4);
settable(t5,1,phi5);
settable(t14,8,phi14);
settable(t24,8,phi24);
/* INITIALIZE VARIABLES */
kappa = 5.4e-3;
//shpw1 = pw*8.0;
shlvl1 = tpwr;
f1180[0] ='n';
f2180[0] ='n';
pwS1 = c13pulsepw("co", "ca", "sinc", 90.0);
pwS2 = c13pulsepw("co", "ca", "sinc", 180.0);
pwS3 = c13pulsepw("ca", "co", "square", 180.0);
pwS4 = h_shapedpw("eburp2",shbw,shofs,zero, 0.0, 0.0);
pwS6 = h_shapedpw("reburp",shbw,shofs,zero, 0.0, 0.0);
pwS5 = h_shapedpw("pc9f",shbw,shofs,zero, 2.0e-6, 0.0);
if (phase == 1) ;
if (phase == 2) {tsadd(t1,1,4);}
if ( phase2 == 2 )
{
tsadd ( t3,2,4 );
tsadd ( t5,2,4 );
icosel = +1;
}
else icosel = -1;
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1;
/* Set up f2180 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2;
/************************************************************/
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t1,2,4);tsadd(t14,2,4); tsadd(t24,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t4,2,4); tsadd(t14,2,4); tsadd(t24,2,4); }
/************************************************************/
/* Set up CONSTANT/SEMI-CONSTANT time evolution in N15 */
/************************************************************/
if (ni2 > 1)
{
halfT2 = 0.5*(ni2-1)/sw2;
t2b = (double) t2_counter*((halfT2 - timeTN)/((double)(ni2-1)));
if( ix==1 && halfT2 - timeTN > 0 ) printf("SCT mode on, max ni2=%g\n",timeTN*sw2*2+1);
if(t2b < 0.0) t2b = 0.0;
t2a = timeTN - tau2*0.5 + t2b;
if(t2a < 0.2e-6) t2a = 0.0;
}
else
{
t2b = 0.0;
t2a = timeTN - tau2*0.5;
}
/************************************************************/
if (ni > 1)
{
halfT1 = 0.5*(ni-1)/sw1;
t1b = (double) t1_counter*((halfT1 - timeTN1)/((double)(ni-1)));
if(t1b < 0.0) t1b = 0.0;
t1a = timeTN1 - tau1*0.5 + t1b;
if(t1a < 0.2e-6) t1a = 0.0;
}
else
{
t1b = 0.0;
t1a = timeTN1 - tau1*0.5;
}
/************************************************************/
status(A);
rcvroff();
decpower(pwClvl);
decoffset(dof);
dec2power(pwNlvl);
dec2offset(dof2);
obspwrf(tpwrsf);
decpwrf(4095.0);
obsoffset(tof);
set_c13offset("co");
dec2rgpulse(pwN*2.0,zero,0.0,0.0);
zgradpulse(1.7*gzlvl4, gt4);
delay(1.0e-4);
lk_sample();
delay(d1-gt4);
lk_hold();
h_shapedpulse("pc9f",shbw,shofs,zero, 2.0e-6, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.5);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, one, zero, zero, 0.0, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.5);
if(n15_flg[0]=='y') h_shapedpulse("pc9f_",shbw,shofs,three, 0.0, 0.0);
else h_shapedpulse("pc9f_",shbw,shofs,one, 0.0, 0.0);
shaped_pulse(shname1,shpw1,zero,0.0,0.0);
zgradpulse(2.3*gzlvl4, gt4);
delay(1.0e-4);
/**************************************************************************/
/*** N -> CO transfer *********************************/
/**************************************************************************/
dec2rgpulse(pwN,t1,0.0,0.0);
delay(tau1*0.5);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
delay(taunh-pwS3);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay(timeTN1-pwS2-taunh-shpw1);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay (t1b);
dec2rgpulse (2.0*pwN, zero, 0.0, 0.0);
delay (t1a);
dec2rgpulse(pwN,zero,0.0,0.0);
/**************************************************************************/
/*** CO -> CA transfer *********************************/
/**************************************************************************/
c13pulse("co", "ca", "sinc", 90.0, t2, 2.0e-6, 0.0);
zgradpulse(-gzlvl4, gt4);
decphase(zero);
delay(tauC - gt4 - 0.5*10.933*pwC);
decrgpulse(pwC*158.0/90.0, zero, 0.0, 0.0);
decrgpulse(pwC*171.2/90.0, two, 0.0, 0.0);
decrgpulse(pwC*342.8/90.0, zero, 0.0, 0.0); /* Shaka 6 composite */
decrgpulse(pwC*145.5/90.0, two, 0.0, 0.0);
decrgpulse(pwC*81.2/90.0, zero, 0.0, 0.0);
decrgpulse(pwC*85.3/90.0, two, 0.0, 0.0);
zgradpulse(-gzlvl4, gt4);
decphase(one);
delay(tauC - gt4 - 0.5*10.933*pwC - WFG_START_DELAY - 2.0e-6);
c13pulse("co", "ca", "sinc", 90.0, one, 0.0, 0.0);
/**************************************************************************/
/*** CA -> N transfer *********************************/
/**************************************************************************/
set_c13offset("ca");
c13pulse("ca", "co", "square", 90.0, zero, 2.0e-6, 0.0);
delay(tauC);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay(timeCN-tauC);
sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6);
delay(timeCN);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
c13pulse("ca", "co", "square", 90.0, one, 2.0e-6, 0.0);
/**************************************************************************/
/*** N -> CA back transfer *********************************/
/**************************************************************************/
dec2rgpulse(pwN,t4,0.0,0.0);
delay(tau2*0.5);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
//delay(timeTN-pwS3-pwS2-gt1-1.0e-4);
delay(timeTN-pwS3-pwS2-gt1-1.0e-4-2.0*GRADIENT_DELAY-4*POWER_DELAY-4*PWRF_DELAY-(4/PI)*pwN);
zgradpulse(-gzlvl1, gt1);
delay(1.0e-4);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
delay (t2b);
dec2rgpulse (2.0*pwN, zero, 0.0, 0.0);
delay (t2a);
/**************************************************************************/
delay(gt1/10.0+1.0e-4);
h_shapedpulse("eburp2_",shbw,shofs,t3, 2.0e-6, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.5-pwS4*scale- gt5);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.5-pwS4*scale- gt5);
h_shapedpulse("eburp2",shbw,shofs,zero, 0.0, 0.0);
delay(gt1/10.0+1.0e-4);
dec2rgpulse(pwN,one,0.0,0.0);
zgradpulse(gzlvl6, gt6);
txphase(zero);
delay(lambda-pwS6*0.5-gt6);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl6, gt6);
delay(lambda-pwS6*0.5-gt6);
dec2rgpulse(pwN,t5,0.0,0.0);
/**************************************************************************/
zgradpulse(-icosel*gzlvl2, gt1/10.0);
dec2power(dpwr2); /* POWER_DELAY */
lk_sample();
if (n15_flg[0] =='y')
{
setreceiver(t14);
}
else
{
setreceiver(t24);
}
rcvron();
statusdelay(C,1.0e-4 );
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */
C13refoc[MAXSTR], /* C13 sech/tanh pulse in middle of t1*/
NH2only[MAXSTR], /* spectrum of only NH2 groups */
amino[MAXSTR], /* select amino nitrogens */
imino[MAXSTR], /* select imino nitrogens */
T1[MAXSTR], /* insert T1 relaxation delay */
T1rho[MAXSTR], /* insert T1rho relaxation delay */
T2[MAXSTR], /* insert T2 relaxation delay */
bottom[MAXSTR],
right[MAXSTR],
TROSY[MAXSTR]; /* do TROSY on N15 and H1 */
int icosel, /* used to get n and p type */
t1_counter, /* used for states tppi in t1 */
rTnum, /* number of relaxation times, relaxT */
rTcounter; /* to obtain maximum relaxT, ie relaxTmax */
double tau1, /* t1 delay */
lambda = 0.91/(4.0*getval("JNH")), /* 1/4J H1 evolution delay */
tNH = 1.0/(4.0*getval("JNH")), /* 1/4J N15 evolution delay */
relaxT = getval("relaxT"), /* total relaxation time */
rTarray[1000], /* to obtain maximum relaxT, ie relaxTmax */
maxrelaxT = getval("maxrelaxT"), /* maximum relaxT in all exps */
ncyc, /* number of pulsed cycles in relaxT */
/* the sech/tanh pulse is automatically calculated by the macro "rna_cal", */ /* and is called directly from your shapelib. */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfC, /* maximum fine power when using pwC pulses */
rfst, /* fine power for the rna_stC140 pulse */
/* temporary Pbox parameters */
bw, pws, ofs, ppm, nst, /* bandwidth, pulsewidth, offset, ppm, # steps */
compH = getval("compH"), /* adjustment for H1 amplifier compression */
compN = getval("compN"), /* adjustment for N15 amplifier compression */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
calH = getval("calH"), /* multiplier on a pw pulse for H1 calibration */
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs, /* power for the pwHs ("H2Osinc") pulse */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
calN = getval("calN"), /* multiplier on a pwN pulse for calibration */
slNlvl, /* power for N15 spin lock */
slNrf = 1500.0, /* RF field in Hz for N15 spin lock at 600 MHz */
dof2a, /* offset for imino/amino */
sw1 = getval("sw1"),
gt1 = getval("gt1"), /* coherence pathway gradients */
gzcal = getval("gzcal"), /* dac to G/cm conversion */
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
BPpwrlimits, /* =0 for no limit, =1 for limit */
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5");
P_getreal(GLOBAL,"BPpwrlimits",&BPpwrlimits,1);
getstr("f1180",f1180);
getstr("mag_flg",mag_flg);
getstr("C13refoc",C13refoc);
getstr("NH2only",NH2only);
getstr("T1",T1);
getstr("T1rho",T1rho);
getstr("T2",T2);
getstr("bottom",bottom);
getstr("right",right);
getstr("TROSY",TROSY);
getstr("imino",imino);
getstr("amino",amino);
/* LOAD PHASE TABLE */
settable(t3,2,phi3);
if (TROSY[A]=='y')
{ settable(t1,1,ph_x);
if (bottom[A]=='y')
settable(t4,1,phx);
else
settable(t4,1,ph_x);
if (right[A]=='y')
settable(t10,1,phy);
else
settable(t10,1,ph_y);
settable(t9,1,phx);
settable(t11,1,phx);
settable(t12,2,recT);
}
else
{ settable(t1,1,phx);
settable(t4,1,phx);
settable(t9,8,phi9);
settable(t10,1,phx);
settable(t11,1,phy);
settable(t12,4,rec);
}
/* INITIALIZE VARIABLES */
dof2a=dof2;
/* IMINO-region setting of dof2 */
if (imino[A] == 'y') dof2a=dof2-45*dfrq2;
if (amino[A] == 'y') dof2a=dof2-115*dfrq2;
if ((imino[A] == 'n') && (amino[A] == 'n')) dof2a=dof2;
/* maximum fine power for pwC pulses (and initialize rfst) */
rfC = 4095.0;
rfst=0.0;
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
/* 180 degree adiabatic C13 pulse covers 140 ppm */
if (C13refoc[A]=='y')
{ rfst = (compC*4095.0*pwC*4000.0*sqrt((21.0*sfrq/600.0+7.0)/0.35));
rfst = (int) (rfst + 0.5);
if ( 1.0/(4000.0*sqrt((21.0*sfrq/600.0+7.0)/0.35)) < pwC )
{ text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((21.0*sfrq/600.0+7.0)/0.35))) );
psg_abort(1);
}
}
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/
tpwrs = (int) (tpwrs); /*power than a square pulse */
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq");
bw = 140.0*ppm;
pws = 0.001;
ofs = 0.0;
nst = 1000.0;
if (C13refoc[A]=='y')
stC140 = pbox_makeA("rna_stC140", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
H2Osinc = pbox_Rsh("rna_H2Osinc", "sinc90", pwHs, 0.0, compH*pw, tpwr);
if (dm3[B] == 'y') H2ofs = 3.2;
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
}
if (C13refoc[A]=='y') rfst = stC140.pwrf;
pwHs = H2Osinc.pw;
tpwrs = H2Osinc.pwr;
}
/* power level for N15 spinlock (90 degree pulse length calculated first) */
slNlvl = 1/(4.0*slNrf*sfrq/600.0) ;
slNlvl = pwNlvl - 20.0*log10(slNlvl/(pwN*compN));
slNlvl = (int) (slNlvl + 0.5);
/* use 1/8J times for relaxation measurements of NH2 groups */
if ( (NH2only[A]=='y') && ((T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y')) )
{
tNH = tNH/2.0;
}
/* reset calH and calN for 2D if inadvertently left at 2.0 */
if (ni>1.0) {
calH=1.0;
calN=1.0;
}
/* CHECK VALIDITY OF PARAMETER RANGES */
if ( ((imino[A] == 'y') && (amino[A] == 'y')) )
{
printf(" Choose ONE of the cases: imino='y' OR amino='y' ");
psg_abort(1);
}
if ( ((imino[A] == 'y') && (NH2only[A] == 'y')) )
{
printf(" NH2only='y' only valide for amino='y' ");
psg_abort(1);
}
if ((TROSY[A]=='y') && (gt1 < -2.0e-4 + pwHs + 1.0e-4 + 2.0*POWER_DELAY))
{ text_error( " gt1 is too small. Make gt1 equal to %f or more.\n",
(-2.0e-4 + pwHs + 1.0e-4 + 2.0*POWER_DELAY) );
psg_abort(1);
}
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ))
{
text_error("incorrect dec1 decoupler flags! Should be 'nnn' ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{
text_error("incorrect dec2 decoupler flags! Should be 'nny' ");
psg_abort(1);
}
if( dpwr2 > 50 )
{
text_error("don't fry the probe, DPWR2 too large! ");
psg_abort(1);
}
if( pw > 50.0e-6 )
{
text_error("dont fry the probe, pw too high ! ");
psg_abort(1);
}
if( (pwN > 100.0e-6) && (pwNlvl > 54) )
{
text_error("dont fry the probe, pwN too high ! ");
psg_abort(1);
}
/* RELAXATION TIMES AND FLAGS */
/* evaluate maximum relaxT, relaxTmax chosen by the user */
rTnum = getarray("relaxT", rTarray);
relaxTmax = rTarray[0];
for (rTcounter=1; rTcounter<rTnum; rTcounter++)
if (relaxTmax < rTarray[rTcounter]) relaxTmax = rTarray[rTcounter];
/* compare relaxTmax with maxrelaxT */
if (maxrelaxT > relaxTmax) relaxTmax = maxrelaxT;
if ( ((T1rho[A]=='y') || (T2[A]=='y')) && (relaxTmax > d1) )
{
text_error("Maximum relaxation time, relaxT, is greater than d1 ! ");
psg_abort(1);
}
if ( ((T1[A]=='y') && (T1rho[A]=='y')) || ((T1[A]=='y') && (T2[A]=='y')) ||
((T1rho[A]=='y') && (T2[A]=='y')) )
{
text_error("Choose only one relaxation measurement ! ");
psg_abort(1);
}
if ( ((T1[A]=='y') || (T1rho[A]=='y')) &&
((relaxT*100.0 - (int)(relaxT*100.0+1.0e-4)) > 1.0e-6) )
{
text_error("Relaxation time, relaxT, must be zero or multiple of 10msec");
psg_abort(1);
}
if ( (T2[A]=='y') &&
(((relaxT+0.01)*50.0 - (int)((relaxT+0.01)*50.0+1.0e-4)) > 1.0e-6) )
{
text_error("Relaxation time, relaxT, must be odd multiple of 10msec");
psg_abort(1);
}
if ( ((T1rho[A]=='y') || (T2[A]=='y')) && (relaxTmax > 0.25) && (ix==1) )
{
printf("WARNING, sample heating may result in a reduced lock level for relaxT>0.25sec");
}
if ( ((T1rho[A]=='y') || (T2[A]=='y')) && (relaxTmax > 0.5) )
{
text_error("relaxT greater than 0.5 seconds will heat sample");
psg_abort(1);
}
if ( ((NH2only[A]=='y') || (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y'))
&& (TROSY[A]=='y') )
{
text_error("TROSY not implemented with NH2 spectrum, or relaxation exps.");
psg_abort(1);
}
if ((TROSY[A]=='y') && (dm2[C] == 'y'))
{
text_error("Choose either TROSY='n' or dm2='nnn' ! ");
psg_abort(1);
}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (TROSY[A]=='y')
{ if (phase1 == 1) icosel = -1;
else {
tsadd(t4,2,4);
tsadd(t10,2,4);
icosel = +1;
}
}
else {
if (phase1 == 1) {
tsadd(t10,2,4);
icosel = +1;
}
else icosel = -1;
}
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{
tau1 += ( 1.0 / (2.0*sw1) );
if(tau1 < 0.2e-6) tau1 = 0.0;
}
tau1 = tau1/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{
tsadd(t3,2,4);
tsadd(t12,2,4);
}
/* Correct inverted signals for NH2 only spectra */
if ((NH2only[A]=='y') && (T1[A]=='n') && (T1rho[A]=='n') && (T2[A]=='n'))
{
tsadd(t3,2,4);
}
/* BEGIN PULSE SEQUENCE */
status(A);
obspower(tpwr);
decpower(pwClvl);
decpwrf(rfC);
dec2power(pwNlvl);
dec2offset(dof2a);
txphase(zero);
decphase(zero);
dec2phase(zero);
delay(d1);
/* xxxxxxxxxxxxxxxxx CONSTANT SAMPLE HEATING FROM N15 RF xxxxxxxxxxxxxxxxx */
if (T1rho[A]=='y')
{ dec2power(slNlvl);
dec2rgpulse(relaxTmax-relaxT, zero, 0.0, 0.0);
dec2power(pwNlvl);
}
if (T2[A]=='y')
{ ncyc = 8.0*100.0*(relaxTmax - relaxT);
if (BPpwrlimits > 0.5)
{
dec2power(pwNlvl-3.0); /* reduce for probe protection */
pwN=pwN*compN*1.4;
}
if (ncyc > 0)
{ initval(ncyc,v1);
loop(v1,v2);
delay(0.625e-3 - pwN);
dec2rgpulse(2*pwN, zero, 0.0, 0.0);
delay(0.625e-3 - pwN);
endloop(v2);
}
if (BPpwrlimits > 0.5)
{
dec2power(pwNlvl); /* restore normal value */
pwN=getval("pwN");
}
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
rcvroff();
if (TROSY[A]=='n') dec2rgpulse(pwN, zero, 0.0, 0.0);
decrgpulse(pwC, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
if (TROSY[A]=='n') dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
decpwrf(rfst);
txphase(t1);
delay(5.0e-4);
if(dm3[B] == 'y') /*optional 2H decoupling on */
{ lk_hold();
dec3unblank();
dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank();
setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
}
rgpulse(calH*pw,t1,0.0,0.0); /* 1H pulse excitation */
txphase(zero);
dec2phase(zero);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
txphase(one);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
rgpulse(pw, one, 0.0, 0.0);
txphase(two);
obspower(tpwrs);
shaped_pulse("rna_H2Osinc", pwHs, two, 5.0e-5, 0.0);
obspower(tpwr);
zgradpulse(gzlvl3, gt3);
dec2phase(t3);
delay(2.0e-4);
dec2rgpulse(calN*pwN, t3, 0.0, 0.0);
txphase(zero);
decphase(zero);
/* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 RELAXATION xxxxxxxxxxxxxxxxxxxx */
if ( (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y') )
{
dec2phase(one);
zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */
delay(tNH - gt4 - 2.0*GRADIENT_DELAY);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, one, 0.0, 0.0);
zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */
delay(tNH - gt4 - 2.0*GRADIENT_DELAY);
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
if (T1[A]=='y')
{
dec2rgpulse(pwN, one, 0.0, 0.0);
dec2phase(three);
zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */
delay(2.5e-3 - gt0 - 2.0*GRADIENT_DELAY - pw);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(2.5e-3 - pw);
ncyc = (100.0*relaxT);
initval(ncyc,v4);
if (ncyc > 0)
{ loop(v4,v5);
delay(2.5e-3 - pw);
rgpulse(2.0*pw, two, 0.0, 0.0);
delay(2.5e-3 - pw);
delay(2.5e-3 - pw);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(2.5e-3 - pw);
endloop(v5);
}
dec2rgpulse(pwN, three, 0.0, 0.0);
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
/* Theory suggests 8.0 is better than 2PI as RF */
/* field multiplier and experiment confirms this.*/
if (T1rho[A]=='y') /* Shift evolution of 2.0*pwN/PI for one pulse */
{ /* at end left unrefocused as for normal sequence*/
delay(1.0/(8.0*slNrf) - pwN);
decrgpulse(pwN, zero, 0.0, 0.0);
dec2power(slNlvl);
/* minimum 5ms spinlock to dephase */
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); /* spins not locked */
sim3pulse(2.0*pw, 0.0, 2.0*pw, zero, zero, zero, 0.0, 0.0);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
ncyc = 100.0*relaxT;
initval(ncyc,v4);
if (ncyc > 0)
{ loop(v4,v5);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
sim3pulse(2.0*pw, 0.0, 2.0*pw, two, zero, zero, 0.0, 0.0);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
sim3pulse(2.0*pw, 0.0, 2.0*pw, zero, zero, zero, 0.0, 0.0);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
endloop(v5);
}
dec2power(pwNlvl);
decrgpulse(pwN, zero, 0.0, 0.0);
delay(1.0/(8.0*slNrf) + 2.0*pwN/PI - pwN);
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
if (T2[A]=='y')
{
dec2phase(zero);
initval(0.0,v3);
initval(180.0,v4);
if (BPpwrlimits > 0.5)
{
dec2power(pwNlvl-3.0); /* reduce for probe protection */
pwN=pwN*compN*1.4;
}
ncyc = 100.0*relaxT;
initval(ncyc,v5);
loop(v5,v6);
initval(3.0,v7);
loop(v7,v8);
delay(0.625e-3 - pwN);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
delay(0.625e-3 - pwN);
endloop(v8);
delay(0.625e-3 - pwN - SAPS_DELAY);
add(v4,v3,v3);
obsstepsize(1.0);
xmtrphase(v3); /* SAPS_DELAY */
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
delay(0.625e-3 - pwN - pw);
rgpulse(2*pw, zero, 0.0, 0.0);
delay(0.625e-3 - pwN - pw );
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
xmtrphase(zero); /* SAPS_DELAY */
delay(0.625e-3 - pwN - SAPS_DELAY);
initval(3.0,v9);
loop(v9,v10);
delay(0.625e-3 - pwN);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
delay(0.625e-3 - pwN);
endloop(v10);
endloop(v6);
if (BPpwrlimits > 0.5)
{
dec2power(pwNlvl); /* restore normal value */
pwN=getval("pwN");
}
}
/* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */
txphase(zero);
dec2phase(t9);
if ( (NH2only[A]=='y') || (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y') )
{
delay(tau1);
/* optional sech/tanh pulse in middle of t1 */
if (C13refoc[A]=='y') /* WFG_START_DELAY */
{ decshaped_pulse("rna_stC140", 1.0e-3, zero, 0.0, 0.0);
delay(tNH - 1.0e-3 - WFG_START_DELAY - 2.0*pw);
}
else
{
delay(tNH - 2.0*pw);
}
rgpulse(2.0*pw, zero, 0.0, 0.0);
if (tNH < gt1 + 1.99e-4) delay(gt1 + 1.99e-4 - tNH);
delay(tau1);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1);
else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
txphase(t4);
dec2phase(t10);
if (tNH > gt1 + 1.99e-4) delay(tNH - gt1 - 2.0*GRADIENT_DELAY);
else delay(1.99e-4 - 2.0*GRADIENT_DELAY);
}
else if (TROSY[A]=='y')
{
if ( (C13refoc[A]=='y') && (tau1 > 0.5e-3 + WFG2_START_DELAY) )
{ delay(tau1 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */
decshaped_pulse("rna_stC140", 1.0e-3, zero, 0.0, 0.0);
delay(tau1 - 0.5e-3);
}
else delay(2.0*tau1);
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1);
else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
delay(2.0e-4 - 2.0*GRADIENT_DELAY);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
delay(gt1 + 2.0e-4 - pwHs - 1.0e-4 - 2.0*POWER_DELAY);
txphase(three);
obspower(tpwrs); /* POWER_DELAY */
shaped_pulse("rna_H2Osinc", pwHs, three, 5.0e-5, 0.0);
txphase(t4);
obspower(tpwr); /* POWER_DELAY */
delay(5.0e-5);
}
else
{ /* fully-coupled spectrum */
if (dm2[C]=='n') {
rgpulse(2.0*pw, zero, 0.0, 0.0);
pw=0.0;
}
if ( (C13refoc[A]=='y') && (tau1 > 0.5e-3 + WFG2_START_DELAY) )
{ delay(tau1 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */
simshaped_pulse("", "rna_stC140", 2.0*pw, 1.0e-3, zero, zero, 0.0, 0.0);
delay(tau1 - 0.5e-3);
delay(gt1 + 2.0e-4);
}
else
{ delay(tau1);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(gt1 + 2.0e-4 - 2.0*pw);
delay(tau1);
}
decphase(zero);
pw=getval("pw");
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1);
else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
txphase(t4);
dec2phase(t10);
delay(2.0e-4 - 2.0*GRADIENT_DELAY);
}
if (T1rho[A]=='y') delay(POWER_DELAY);
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
if (TROSY[A]=='y') rgpulse(pw, t4, 0.0, 0.0);
else sim3pulse(pw, 0.0, pwN, t4, zero, t10, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(gzlvl5, gt5);
if (TROSY[A]=='y') delay(lambda - 0.65*(pw + pwN) - gt5);
else delay(lambda - 1.3*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
txphase(one);
dec2phase(t11);
delay(lambda - 1.3*pwN - gt5);
sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(1.5*gzlvl5, gt5);
delay(lambda - 1.3*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
dec2phase(t10);
zgradpulse(1.5*gzlvl5, gt5);
if (TROSY[A]=='y') delay(lambda - 1.6*pwN - gt5);
else delay(lambda - 0.65*pwN - gt5);
if (TROSY[A]=='y') dec2rgpulse(pwN, t10, 0.0, 0.0);
else rgpulse(pw, zero, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4 - 0.65*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
if (dm3[B] == 'y') /*optional 2H decoupling off */
{ dec3rgpulse(1/dmf3, three, 0.0, 0.0);
dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3);
dec3blank();
}
rgpulse(2.0*pw, zero, 0.0, rof1);
dec2power(dpwr2); /* POWER_DELAY */
if (mag_flg[A] == 'y') magradpulse(icosel*gzcal*gzlvl2, 0.1*gt1);
else zgradpulse(icosel*gzlvl2, 0.1*gt1); /* 2.0*GRADIENT_DELAY */
rcvron();
statusdelay(C,1.0e-4-rof1);
if (dm3[B] == 'y') {
delay(1/dmf3);
lk_sample();
}
setreceiver(t12);
}
pulsesequence()
{
char f1180[MAXSTR],
f2180[MAXSTR],
f3180[MAXSTR],
mag_flg[MAXSTR];
int phase, icosel,
t1_counter,
t2_counter,
t3_counter;
double pwClvl,
pwC,
rf0 = 4095,
rfst,
compC = getval("compC"),
tpwrs,
pwHs = getval("pwHs"),
compH = getval("compH"),
pwNlvl,
pwN,
tau1,
tau2,
tau3,
tauch, /* 3.4 ms */
taunh, /* 2.4 ms */
mix,
tofh,
dofcaco, /* ~120 ppm */
gt0, gzlvl0,
gt1,gzlvl1,
gzlvl2,
gzcal = getval("gzcal"),
gstab = getval("gstab"),
gt3,gzlvl3,
gt4,gzlvl4,
gt5,gzlvl5,
gt6,gzlvl6,
gt7,gzlvl7,
gt8, gzlvl8,
gt9, gzlvl9;
/* LOAD VARIABLES */
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("f3180",f3180);
getstr("mag_flg", mag_flg);
pwClvl = getval("pwClvl");
pwC = getval("pwC");
pwNlvl = getval("pwNlvl");
pwN = getval("pwN");
mix = getval("mix");
tauch = getval("tauch");
taunh = getval("taunh");
sw1 = getval("sw1");
sw2 = getval("sw2");
sw3 = getval("sw3");
phase = (int) (getval("phase") + 0.5);
phase2 = (int) (getval("phase2") + 0.5);
phase3 = (int) (getval("phase3") + 0.5);
gt0 = getval("gt0");
gt1 = getval("gt1");
gt3 = getval("gt3");
gt4 = getval("gt4");
gt5 = getval("gt5");
gt6 = getval("gt6");
gt7 = getval("gt7");
gt8 = getval("gt8");
gt9 = getval("gt9");
gzlvl0 = getval("gzlvl0");
gzlvl1 = getval("gzlvl1");
gzlvl2 = getval("gzlvl2");
gzlvl3 = getval("gzlvl3");
gzlvl4 = getval("gzlvl4");
gzlvl5 = getval("gzlvl5");
gzlvl6 = getval("gzlvl6");
gzlvl7 = getval("gzlvl7");
gzlvl8 = getval("gzlvl8");
gzlvl9 = getval("gzlvl9");
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
tofh = getval("tofh");
dofcaco = getval("dofcaco"); /* ~120 ppm */
/* 180 degree adiabatic C13 pulse from 0 to 200 ppm */
rfst = (compC*4095.0*pwC*4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35));
rfst = (int) (rfst + 0.5);
if (1.0/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35)) < pwC )
{
text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35))) );
psg_abort(1);
}
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq"); ofs = 0.0; pws = 0.001; /* 1 ms long pulse */
bw = 200.0*ppm; nst = 1000; /* nst - number of steps */
stC200 = pbox_makeA("stC200", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
ofs = getval("tof") - 1.75*getval("sfrq");
pws = getval("dof") + 85.0*ppm;
}
rfst = stC200.pwrf;
tofh = ofs;
dofcaco = pws;
}
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69));
tpwrs = (int)(tpwrs+0.5);
/* check validity of parameter range */
if((dm[A] == 'y' || dm[C] == 'y'))
{
printf("incorrect Dec1 decoupler flags! ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{
printf("incorrect Dec2 decoupler flags! ");
psg_abort(1);
}
if ((dpwr > 50) || (dpwr2 > 50))
{
printf("don't fry the probe, dpwr too high! ");
psg_abort(1);
}
/* Load phase cycling variables */
settable(t1, 4, phi1);
settable(t2, 2, phi2);
settable(t3, 1, phi3);
settable(t4, 8, phi4);
settable(t5, 1, phi5);
settable(t11, 8, rec_1);
/* Phase incrementation for hypercomplex data */
if ( phase == 2 )
{
tsadd(t1,1,4);
}
if ( phase2 == 2 )
{
tsadd(t2,1,4);
}
if ( phase3 == 1 )
{
tsadd(t5,2,4);
icosel = 1;
}
else icosel = -1;
/* calculate modification to phases based on current t2 values
to achieve STATES-TPPI acquisition */
if(ix == 1) d2_init = d2;
t1_counter = (int)((d2-d2_init)*sw1 + 0.5);
if(t1_counter % 2)
{
tsadd(t1,2,4);
tsadd(t11,2,4);
}
if(ix == 1) d3_init = d3;
t2_counter = (int)((d3-d3_init)*sw2 + 0.5);
if(t2_counter % 2)
{
tsadd(t2,2,4);
tsadd(t11,2,4);
}
if(ix == 1) d4_init = d4;
t3_counter = (int)((d4-d4_init)*sw3 + 0.5);
if(t3_counter % 2)
{
tsadd(t3,2,4);
tsadd(t11,2,4);
}
/* set up so that get (90, -180) phase corrects in F1 if f1180 flag is 'y' */
tau1 = d2;
if(f1180[A] == 'y')
{
tau1 += (1.0/(2.0*sw1));
}
if (tau1 < 0.2e-6) tau1 = 0.0;
tau1 = tau1/2.0;
/* set up so that get (90, -180) phase corrects in F2 if f2180 flag is 'y' */
tau2 = d3 - (4.0*pwC/PI + 2.0*pw + 2.0e-6);
if (dm[B] == 'y')
{
tau2 = tau2 - (2.0*POWER_DELAY + PRG_START_DELAY + PRG_STOP_DELAY);
}
if(f2180[A] == 'y')
{
tau2 += (1.0/(2.0*sw2));
}
if (tau2 < 0.2e-6) tau2 = 0.0;
tau2 = tau2/2.0;
/* set up so that get (90, -180) phase corrects in F3 if f3180 flag is 'y' */
tau3 = d4;
if(f3180[A] == 'y')
{
tau3 += (1.0/(2.0*sw3));
}
if (tau3 < 0.2e-6) tau3 = 0.0;
tau3 = tau3/2.0;
initval(315.0, v7);
obsstepsize(1.0);
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
delay(10.0e-6);
obspower(tpwr);
decpower(pwClvl);
decpwrf(rf0);
dec2power(pwNlvl);
obsoffset(tofh);
decoffset(dof);
dec2offset(dof2);
txphase(t1);
xmtrphase(v7);
delay(d1);
if (gt0 > 0.2e-6)
{
decrgpulse(pwC,zero,2.0e-6,0.0);
dec2rgpulse(pwN,zero,2.0e-6,0.0);
zgradpulse(gzlvl0,gt0);
delay(1.0e-3);
}
decphase(t2);
rgpulse(pw,t1,2.0e-6,0.0);
xmtrphase(zero);
zgradpulse(gzlvl3,gt3);
delay(tauch - gt3);
decrgpulse(pwC,t2,2.0e-6,0.0);
status(B);
decpower(dpwr);
delay(tau2);
rgpulse(2.0*pw,t1,0.0,0.0);
decphase(zero);
if (tau2 > 2.0*pwN)
{
dec2rgpulse(2.0*pwN,zero,0.0,0.0);
delay(tau2 - 2.0*pwN);
}
else
delay(tau2);
status(A);
decpower(pwClvl);
decrgpulse(pwC,zero, 2.0e-6,2.0e-6);
txphase(zero);
delay(tauch + tau1 + SAPS_DELAY - gt3 - 4.0*pwC - 500.0e-6);
zgradpulse(gzlvl3,gt3);
delay(500.0e-6);
decrgpulse(pwC,zero,0.0, 0.0);
decphase(one);
decrgpulse(2.0*pwC, one, 0.2e-6, 0.0);
decphase(zero);
decrgpulse(pwC, zero, 0.2e-6, 0.0);
delay(tau1);
rgpulse(pw,zero,0.0,0.0);
delay(mix - gt4 - gt5 - pwN - 2.0e-3);
obsoffset(tof);
zgradpulse(gzlvl4,gt4);
delay(1.0e-3);
sim3pulse((double)0.0,pwC,pwN,zero,zero,zero,0.0,2.0e-6);
zgradpulse(gzlvl5,gt5);
delay(1.0e-3);
rgpulse(pw,zero,0.0,2.0e-6);
zgradpulse(gzlvl6,gt6);
delay(taunh - gt6 - 2.0e-6);
sim3pulse(2.0*pw,(double)0.0,2*pwN,zero,zero,zero,0.0,0.0);
delay(taunh - gt6 - 500.0e-6);
zgradpulse(gzlvl6,gt6);
txphase(one);
delay(500.0e-6);
rgpulse(pw,one,0.0,0.0);
txphase(two);
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, two, 2.0e-6, 2.0e-6);
obspower(tpwr);
zgradpulse(gzlvl7,gt7);
dec2phase(t3);
decoffset(dofcaco);
decpwrf(rfst);
delay(200.0e-6);
dec2rgpulse(pwN,t3,0.0,0.0);
dec2phase(t4);
delay(tau3);
rgpulse(2.0*pw, zero, 0.0, 0.0);
decshaped_pulse("stC200", 1.0e-3, zero, 0.0, 0.0);
delay(tau3);
delay(gt1 + 202.0e-6 - 1.0e-3 - 2.0*pw);
dec2rgpulse(2.0*pwN, t4, 0.0, 2.0e-6);
dec2phase(t5);
if(mag_flg[A] == 'y')
{
magradpulse(gzcal*gzlvl1, gt1);
}
else
{
zgradpulse(gzlvl1, gt1);
delay(4.0*GRADIENT_DELAY);
}
delay(200.0e-6 + WFG_START_DELAY + WFG_STOP_DELAY - 6.0*GRADIENT_DELAY);
sim3pulse(pw, 0.0, pwN, zero, zero, t5, 0.0, 2.0e-6);
dec2phase(zero);
zgradpulse(gzlvl8, gt8);
delay(taunh - gt8);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
delay(taunh - gt8 - 400.0e-6);
zgradpulse(gzlvl8, gt8);
txphase(one);
dec2phase(one);
delay(400.0e-6);
sim3pulse(pw, 0.0, pwN, one, zero, one, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(gzlvl9, gt9);
delay(taunh - gt9);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl9, gt9);
delay(taunh - gt9);
rgpulse(pw, zero, 0.0, 0.0);
delay((gt1/10.0) + gstab - 0.5*pw + 6.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, 0.0);
if(mag_flg[A] == 'y')
{
magradpulse(icosel*gzcal*gzlvl2, gt1/10.0);
}
else
{
zgradpulse(icosel*gzlvl2, gt1/10.0);
delay(4.0*GRADIENT_DELAY);
}
dec2power(dpwr2);
delay(gstab);
status(C);
setreceiver(t11);
}
pulsesequence()
{
/* DECLARE VARIABLES */
char
f1180[MAXSTR],
semitrosy[MAXSTR]; /* flag for selecting either fast relaxing peak in 1H or 15N-dimension
*/
int phase,t1_counter,icosel;
double /* DELAYS */
JNH = getval("JNH"),
tau1,tauhn,
/* PULSES */
pwN = getval("pwN"), /* PW90 for N-nuc */
pwC = getval("pwC"), /* PW90 for C-nuc */
/* POWER LEVELS */
pwClvl = getval("pwClvl"), /* power level for C hard pulses */
pwNlvl = getval("pwNlvl"), /* power level for N hard pulses */
/* CONSTANTS */
sw1 = getval("sw1"),
dof = getval("dof"),
tpwrsf_d = getval("tpwrsf_d"), /* fine power adustment for first soft pulse(down)*/
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
compH =getval("compH"),
tpwrs, /* power for the pwHs ("H2Osinc") pulse */
/* GRADIENT DELAYS AND LEVELS */
gt0 = getval("gt0"), /* gradient time */
gt1 = getval("gt1"), /* gradient time */
gt3 = getval("gt3"),
gt5 = getval("gt5"),
gstab = getval("gstab"), /* stabilization delay */
gzlvl0 = getval("gzlvl0"), /* level of gradient */
gzlvl1 = getval("gzlvl1"), /* level of gradient */
gzlvl2 = getval("gzlvl2"),
gzlvl3 = getval("gzlvl3"), /* level of gradient */
gzlvl5 = getval("gzlvl5");
/* LOAD VARIABLES */
phase = (int) (getval("phase") + 0.5);
ni = getval("ni");
getstr("f1180",f1180);
getstr("semitrosy",semitrosy);
tauhn=1/(4.0*JNH);
/* check validity of parameter range */
if ((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ))
{
printf("incorrect Dec1 decoupler flags! ");
psg_abort(1);
}
if ((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'y' ))
{
printf("incorrect Dec2 decoupler flags! ");
psg_abort(1);
}
if ( satpwr > 8 )
{
printf("satpwr too large !!! ");
psg_abort(1);
}
if ( dpwr > 50 )
{
printf("don't fry the probe, dpwr too large! ");
psg_abort(1);
}
if ( dpwr2 > 50 )
{
printf("don't fry the probe, dpwr2 too large! ");
psg_abort(1);
}
/* LOAD VARIABLES */
settable(t1, 2, phi1);
settable(t2, 1, phi2);
settable(t3, 1, phi3);
settable(t4, 1, phi4);
settable(t5, 1, phi5);
settable(t6, 1, phi6);
settable(t7, 2, phi7);
settable(t8, 1, phi8);
/* INITIALIZE VARIABLES */
tauhn = ((JNH != 0.0) ? 1/(4*(JNH)) : 2.25e-3);
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/
tpwrs = (int) (tpwrs); /*power than a square pulse */
if (tpwrsf_d<4095.0)
{
tpwrs=tpwrs+6.0; /* add 6dB to let tpwrsf_d control fine power ~2048*/
}
/* Phase incrementation for hypercomplex data */
icosel = 1; /* initialize */
if ( semitrosy[A] == 'n' ) /* to choose for the semitrosy multiplet in 15N dimension, 'n' */
{
if (phase == 1) /* Hypercomplex in t1 */
{
icosel = -1;
}
if (phase == 2) /* Hypercomplex in t1 */
{
tsadd(t2, 2, 4);
tsadd(t3, 2, 4);
icosel = +1;
}
if (phase == 3) /* Hypercomplex in t1 */
{
tsadd(t5, 2, 4);
tsadd(t2, 2, 4);
tsadd(t8, 2, 4);
icosel = -1;
}
if (phase == 4) /* Hypercomplex in t1 */
{
tsadd(t5, 2, 4);
tsadd(t3, 2, 4);
tsadd(t8, 2, 4);
icosel = +1;
}
}
if ( semitrosy[A] == 'h' ) /* to choose for the semitrosy multiplet in 1H dimension, 'h' */
{
if (phase == 1) /* Hypercomplex in t1 */
{
icosel = -1;
}
if (phase == 2) /* Hypercomplex in t1 */
{
tsadd(t2, 2, 4);
tsadd(t3, 2, 4);
icosel = +1;
}
if (phase == 3) /* Hypercomplex in t1 */
{
tsadd(t3, 2, 4);
icosel = -1;
}
if (phase == 4) /* Hypercomplex in t1 */
{
tsadd(t2, 2, 4);
icosel = +1;
}
}
/* calculate modification to phases based on current t1 values
to achieve States-TPPI acquisition */
if(ix == 1)
d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5);
if(t1_counter %2)
{
tsadd(t1, 2, 4);
tsadd(t7, 2, 4);
}
/* set up so that get (-90,180) phase corrects in F1 if f1180 flag is y */
tau1 = d2;
if (tau1>0.0)
tau1 = tau1 -rof1 -2.0*pwN/PI -4.0*pwC;
if (f1180[A] == 'y') tau1 += ( 1.0/(2.0*sw1));
tau1 = tau1/2.0;
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obspower(satpwr); /* Set power for presaturation */
decpower(pwClvl); /* Set decoupler1 power to pwClvl */
dec2power(pwNlvl); /* Set decoupler2 power to pwNlvl */
obsoffset(tof);
decoffset(dof);
dec2offset(dof2);
/* Presaturation Period */
if (satmode[0] == 'y')
{
rgpulse(d1,zero,rof1,rof1);
obspower(tpwr); /* Set power for hard pulses */
}
else
{
obspower(tpwr); /* Set power for hard pulses */
delay(d1);
}
status(B);
obspower(tpwrs); obspwrf(tpwrsf_d);
shaped_pulse("H2Osinc",pwHs,t8,rof1,0.0);
obspower(tpwr); obspwrf(4095.0);
rgpulse(pw,zero,rof1,rof1);
zgradpulse(gzlvl0, gt0);
delay(tauhn - gt0); /* delay for 1/4JHN coupling */
sim3pulse(2.0*pw,0.0,2.0*pwN,zero,zero,zero,rof1,rof1);
zgradpulse(gzlvl0, gt0);
delay(tauhn - gt0); /* delay for 1/4JHN coupling */
rgpulse(pw,t5,rof1,0.0);
zgradpulse(gzlvl3, gt3);
delay(gstab);
dec2rgpulse(pwN,t1,rof1,0.0);
delay(tau1);
if (tau1>0.0)
{
decrgpulse(pwC,zero,rof1,0.0);
decrgpulse(2.0*pwC,one,0.0,0.0);
decrgpulse(pwC,zero,0.0,0.0);
}
delay(tau1);
zgradpulse(gzlvl1, gt1);
delay(gstab);
dec2rgpulse(2.0*pwN,t4,rof1,rof1);
delay(gt1 + gstab -pwHs +2.0*GRADIENT_DELAY -4.0*POWER_DELAY -2.0*rof1 );
obspower(tpwrs); obspwrf(tpwrsf_d);
shaped_pulse("H2Osinc",pwHs,t6,rof1,0.0);
obspower(tpwr); obspwrf(4095.0);
rgpulse(pw,t2,rof1,rof1); /* Pulse for 1H */
zgradpulse(gzlvl5, gt5);
delay(tauhn - gt5 -2.0*rof1 -pwN);
sim3pulse(2.0*pw,0.0,2.0*pwN,zero,zero,zero,rof1,rof1);
zgradpulse(gzlvl5, gt5);
delay(tauhn - gt5 - 1.5*pwN -2.0*rof1); /* 1/4J (XH) */
sim3pulse(pw,0.0,pwN,one,zero,zero,rof1,rof1); /* 90 for 1H and 15N */
zgradpulse(1.5*gzlvl5, gt5);
delay(tauhn - gt5 -1.5*pwN -2.0*rof1); /* delay=1/4J (XH) */
sim3pulse(2.0*pw,0.0,2.0*pwN,zero,zero,zero,rof1,rof1);
zgradpulse(1.5*gzlvl5, gt5);
delay(tauhn - gt5 -2.0*rof1 -pwN/2.0); /* 1/4J (XH) */
dec2rgpulse(pwN,t3,rof1,0.0);
delay(gt1/10.0 -rof1 -pwN/2.0 +gstab + 2.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, rof1, rof1);
dec2power(dpwr2);
zgradpulse(icosel*gzlvl2, 0.1*gt1);
delay(gstab-rof1);
status(C);
setreceiver(t7);
}
pulsesequence()
{
char
shname1[MAXSTR],
f1180[MAXSTR],
f2180[MAXSTR],
SE_flg[MAXSTR],
dec_flg[MAXSTR],
CT_flg[MAXSTR];
int icosel=1,
t1_counter,
t2_counter,
ni2 = getval("ni2"),
phase;
double d2_init=0.0,
d3_init=0.0,
pwS1,pwS2,pwS3,pwS4,pwS5,pwS6,
lambda = getval("lambda"),
CTdelay = getval("CTdelay"),
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6"),
gt1 = getval("gt1"),
gt2 = getval("gt2"),
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gt6 = getval("gt6"),
gstab = getval("gstab"),
tpwrsf = getval("tpwrsf"),
shlvl1,
shpw1,
pwClvl = getval("pwClvl"),
pwC = getval("pwC"),
pwNlvl = getval("pwNlvl"),
pwN = getval("pwN"),
dpwr2 = getval("dpwr2"),
d2 = getval("d2"),
shbw = getval("shbw"),
shofs = getval("shofs")-4.77,
timeTN = getval("timeTN"),
tauC = getval("tauC"),
tau1 = getval("tau1"),
tau2 = getval("tau2"),
taunh = getval("taunh");
getstr("shname1", shname1);
getstr("SE_flg",SE_flg);
getstr("dec_flg",dec_flg);
getstr("CT_flg",CT_flg);
getstr("f1180",f1180);
getstr("f2180",f2180);
phase = (int) (getval("phase") + 0.5);
settable(t1,2,phi1);
settable(t3,4,phi3);
settable(t10,1,phi10);
settable(t12,4,phi12);
settable(t13,4,phi13);
/* INITIALIZE VARIABLES */
shpw1 = pw*8.0;
shlvl1 = tpwr;
pwS1 = c13pulsepw("co", "ca", "sinc", 90.0);
pwS2 = c13pulsepw("co", "ca", "sinc", 180.0);
pwS3 = c13pulsepw("ca", "co", "square", 180.0);
pwS4 = h_shapedpw("eburp2",shbw,shofs,zero, 0.0, 0.0);
pwS6 = h_shapedpw("reburp",shbw,shofs,zero, 0.0, 0.0);
pwS5 = h_shapedpw("pc9f",shbw,shofs,zero, 2.0e-6, 0.0);
if (SE_flg[0] == 'y')
{
if ( ni2*1/(sw2)/2.0 > (timeTN-pwS2*0.5-pwS4))
{ printf(" ni2 is too big. Make ni2 equal to %d or less.\n",
((int)((timeTN-pwS2*0.5-pwS4)*2.0*sw2))); psg_abort(1);}
}
else
{
if ( ni2*1/(sw2)/2.0 > (timeTN-pwS2*0.5))
{ printf(" ni2 is too big. Make ni2 equal to %d or less.\n",
((int)((timeTN-pwS2*0.5)*2.0*sw2))); psg_abort(1);}
}
if (CT_flg[0] == 'y')
{
if ( ni*1/(sw1) > (CTdelay))
{ printf(" ni is too big. Make ni equal to %d or less.\n",
((int)(CTdelay*sw1))); psg_abort(1);}
}
if (phase == 1) ;
if (phase == 2) tsadd(t1,1,4);
if (SE_flg[0] =='y')
{
if (phase2 == 2) {tsadd(t10,2,4); icosel = +1;}
else icosel = -1;
}
else
{
if (phase2 == 2) tsadd(t3,1,4);
}
tau1 = d2;
if((f1180[A] == 'y') )
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1;
tau2 = d3;
if((f2180[A] == 'y') )
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2;
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t1,2,4); tsadd(t12,2,4); tsadd(t13,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t3,2,4); tsadd(t12,2,4); tsadd(t13,2,4); }
status(A);
rcvroff();
decpower(pwClvl);
decoffset(dof);
dec2power(pwNlvl);
dec2offset(dof2);
obspwrf(tpwrsf);
decpwrf(4095.0);
obsoffset(tof);
set_c13offset("co");
zgradpulse(gzlvl2, gt2);
delay(1.0e-4);
delay(d1-gt2);
lk_hold();
h_shapedpulse("pc9f",shbw,shofs,zero, 2.0e-6, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.4);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, one, zero, zero, 0.0, 0.0);
delay(lambda-pwS5*0.5-pwS6*0.4);
h_shapedpulse("pc9f_",shbw,shofs,one, 0.0, 0.0);
obspower(shlvl1);
/**************************************************************************/
dec2rgpulse(pwN,zero,0.0,0.0);
zgradpulse(gzlvl6,gt6);
delay(timeTN-pwS2*0.5-gt6);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
delay(timeTN-pwS2*0.5-taunh*0.5-shpw1);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
zgradpulse(gzlvl6, gt6);
delay(taunh*0.5-gt6);
dec2rgpulse(pwN,zero,0.0,0.0);
shaped_pulse(shname1,shpw1,zero,0.0,0.0);
/**************************************************************************/
/*** CO -> CA transfer *********************************/
/**************************************************************************/
c13pulse("co", "ca", "sinc", 90.0, zero, 2.0e-6, 0.0);
zgradpulse(-gzlvl4, gt4);
decphase(zero);
delay(tauC - gt4 - 0.5*10.933*pwC);
decrgpulse(pwC*158.0/90.0, zero, 0.0, 0.0);
decrgpulse(pwC*171.2/90.0, two, 0.0, 0.0);
decrgpulse(pwC*342.8/90.0, zero, 0.0, 0.0); /* Shaka 6 composite */
decrgpulse(pwC*145.5/90.0, two, 0.0, 0.0);
decrgpulse(pwC*81.2/90.0, zero, 0.0, 0.0);
decrgpulse(pwC*85.3/90.0, two, 0.0, 0.0);
zgradpulse(-gzlvl4, gt4);
decphase(one);
delay(tauC - gt4 - 0.5*10.933*pwC - WFG_START_DELAY - 2.0e-6);
c13pulse("co", "ca", "sinc", 90.0, one, 2.0e-6, 0.0);
/**************************************************************************/
/* xxxxxxxxxxxxxxxxxxxx 13Ca EVOLUTION xxxxxxxxxxxxxxxxxx */
/**************************************************************************/
set_c13offset("ca");
if (CT_flg[0] == 'y')
{
c13pulse("ca", "co", "square", 90.0, t1, 2.0e-6, 0.0);
delay(tau1*0.5);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 0.0, 0.0);
delay(CTdelay*0.5);
c13pulse("cab", "co", "square", 180.0, zero, 0.0, 0.0);
delay((CTdelay-tau1)*0.5);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
c13pulse("ca", "co", "square", 90.0, zero, 0.0, 0.0);
}
else
{
if (dec_flg[0] == 'y')
{
c13pulse("ca", "co", "square", 90.0, t1, 2.0e-6, 2.0e-6);
delay(tau1*0.5);
c_shapedpulse2("isnob5",30.0,-31.0,"isnob5",30.0,120.0 , zero, 0.0, 0.0);
dec2rgpulse(pwN*2.0,zero,0.0,0.0);
delay(tau1*0.5);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
dec2rgpulse(pwN*2.0,two,0.0,0.0);
c_shapedpulse2("isnob5",30.0,-31.0,"isnob5",30.0,120.0 , two, 0.0, 0.0);
c13pulse("ca", "co", "square", 90.0, zero, 2.0e-6, 2.0e-6);
}
else
{
c13pulse("ca", "co", "square", 90.0, t1, 2.0e-6, 2.0e-6);
delay(tau1*0.5);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
delay(tau1*0.5);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 2.0e-6);
if (pwN*2.0 > pwS2) delay(pwN*2.0 - pwS2);
c13pulse("ca", "co", "square", 90.0, zero, 2.0e-6, 2.0e-6);
}
}
set_c13offset("co");
zgradpulse(gzlvl3, gt3);
delay(1.0e-4);
/**************************************************************************/
/*** CO -> CA transfer *********************************/
/**************************************************************************/
c13pulse("co", "ca", "sinc", 90.0, one, 2.0e-6, 0.0);
zgradpulse(gzlvl4, gt4*0.7);
delay(tauC - gt4*0.7 - 0.5*10.933*pwC);
decrgpulse(pwC*158.0/90.0, zero, 0.0, 0.0);
decrgpulse(pwC*171.2/90.0, two, 0.0, 0.0);
decrgpulse(pwC*342.8/90.0, zero, 0.0, 0.0); /* Shaka 6 composite */
decrgpulse(pwC*145.5/90.0, two, 0.0, 0.0);
decrgpulse(pwC*81.2/90.0, zero, 0.0, 0.0);
decrgpulse(pwC*85.3/90.0, two, 0.0, 0.0);
zgradpulse(gzlvl4, gt4*0.7);
delay(tauC - gt4*0.7 - 0.5*10.933*pwC - WFG_START_DELAY - 2.0e-6);
/* WFG_START_DELAY */
c13pulse("co", "ca", "sinc", 90.0, zero, 2.0e-6, 0.0);
/**************************************************************************/
obspower(shlvl1);
shaped_pulse(shname1,shpw1,zero,0.0,0.0);
dec2rgpulse(pwN,t3,0.0,0.0);
if (SE_flg[0] == 'y')
{
delay(tau2*0.5);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
delay(taunh*0.5-pwS3);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay(timeTN-pwS2*0.5-shpw1-taunh*0.5-gt1-1.0e-4);
zgradpulse(-gzlvl1, gt1);
delay(1.0e-4);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
delay(timeTN-pwS2*0.5-tau2*0.5-pwS4);
h_shapedpulse("eburp2",shbw,shofs,zero, 2.0e-6, 0.0);
dec2rgpulse(pwN, t10, 0.0, 0.0);
}
else
{
delay(tau2*0.5);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
delay(taunh*0.5-pwS3);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay(timeTN-pwS2*0.5-taunh*0.5-shpw1);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
delay(timeTN-pwS2*0.5-tau2*0.5);
dec2rgpulse(pwN, zero, 0.0, 0.0);
}
/**************************************************************************/
if (SE_flg[0] == 'y')
{
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.4 - gt5);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.4 - gt5);
dec2rgpulse(pwN, one, 0.0, 0.0);
h_shapedpulse("eburp2_",shbw,shofs,one, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
delay(lambda-pwS4*0.5-pwS6*0.4);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
dec2phase(t10);
delay(lambda-pwS4*0.5-pwS6*0.4);
h_shapedpulse("eburp2",shbw,shofs,zero, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4 +gstab + 2.0*GRADIENT_DELAY + POWER_DELAY);
h_shapedpulse("reburp",shbw,shofs,zero, 0.0, rof2);
zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */
delay(gstab);
}
else
{
h_shapedpulse("eburp2",shbw,shofs,zero, 2.0e-6, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.4 - gt5);
h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
delay(lambda-pwS6*0.4 - gt5-POWER_DELAY-1.0e-4);
}
dec2power(dpwr2); /* POWER_DELAY */
lk_sample();
if (SE_flg[0] == 'y')
setreceiver(t13);
else
setreceiver(t12);
rcvron();
statusdelay(C,1.0e-4 );
}
void pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */
bottom[MAXSTR],
right[MAXSTR],
C13refoc[MAXSTR]; /* C13 sech/tanh pulse in middle of t1*/
int t1_counter; /* used for states tppi in t1 */
double tau1, /* t1 delay */
lambda = 0.91/(4.0*getval("JNH")), /* 1/4J H1 evolution delay */
timeT = getval("timeT"), /* HN->N transfer time: T=15-20ms */
/* the sech/tanh pulse is automatically calculated by the macro "rna_cal", */
/* and is called directly from your shapelib. */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfC, /* maximum fine power when using pwC pulses */
rfst, /* fine power for the stCall pulse */
compH = getval("compH"), /* adjustment for H1 amplifier compression */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs, /* power for the pwHs ("H2Osinc") pulse */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
grecov = getval("grecov"), /* Gradient recovery delay, typically 150-200us */
gt1 = getval("gt1"), /* coherence pathway gradients */
gzcal = getval("gzcal"), /* dac to G/cm conversion */
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gt5 = getval("gt5"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl5 = getval("gzlvl5");
getstr("mag_flg",mag_flg);
getstr("f1180",f1180);
getstr("C13refoc",C13refoc);
getstr("bottom",bottom);
getstr("right",right);
/* LOAD PHASE TABLE */
settable(t3,4,phi3);
/*settable(t4,1,ph_y);*/
settable(t1,1,phx);
settable(t5,8,phi5);
settable(t6,16,phi6);
if (bottom[A]=='y')
{
settable(t4,1,ph_y);
settable(t7,1,phy);
}
else
{
settable(t4,1,phy);
settable(t7,1,ph_y);
}
if (right[A]=='y')
settable(t10,1,ph_x);
else
settable(t10,1,phx);
settable(t9,1,phx);
settable(t11,1,phy);
settable(t12,4,recT);
/* INITIALIZE VARIABLES */
/* maximum fine power for pwC pulses (and initialize rfst) */
rfC = 4095.0; rfst=0.0;
/* 180 degree adiabatic C13 pulse covers 140ppm */
if (C13refoc[A]=='y')
{rfst = (compC*4095.0*pwC*4000.0*sqrt((21.0*sfrq/600.0+7.0)/0.35));
rfst = (int) (rfst + 0.5);
if ( 1.0/(4000.0*sqrt((21.0*sfrq/600.0+7.0)/0.35)) < pwC )
{ text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((21.0*sfrq/600.0+7.0)/0.35))) ); psg_abort(1); }}
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/
tpwrs = (int) (tpwrs); /*power than a square pulse */
/* CHECK VALIDITY OF PARAMETER RANGES */
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ))
{ text_error("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'y' ))
{ text_error("incorrect dec2 decoupler flags! Should be 'nnn' "); psg_abort(1); }
if( pw > 50.0e-6 )
{ text_error("dont fry the probe, pw too high ! "); psg_abort(1); }
if( pwN > 100.0e-6 )
{ text_error("dont fry the probe, pwN too high ! "); psg_abort(1); }
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2)
{tsadd(t3,1,4); tsadd(t5,1,4);}
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t3,2,4); tsadd(t5,2,4); tsadd(t12,2,4); }
/* BEGIN PULSE SEQUENCE */
status(A);
obspower(tpwr);
decpower(pwClvl);
decpwrf(rfC);
dec2power(pwNlvl);
txphase(zero);
decphase(zero);
dec2phase(zero);
dec2offset(dof2-(10*dfrq2));
delay(d1);
status(B);
rcvroff();
decrgpulse(pwC, zero, 0.0, 0.0); /*destroy C13 magnetization*/
zgradpulse(gzlvl0, 0.5e-3);
delay(grecov/2);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
decpwrf(rfst);
txphase(t1);
delay(5.0e-4);
rgpulse(pw,t1,0.0,0.0); /* 1H pulse excitation */
txphase(zero);
dec2phase(zero);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
txphase(one);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
rgpulse(pw, one, 0.0, 0.0);
txphase(two);
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, two, 5.0e-5, 0.0);
obspower(tpwr);
zgradpulse(gzlvl3, gt3);
dec2phase(t3);
delay(grecov);
dec2rgpulse(pwN, t3, 0.0, 0.0);
txphase(zero);
decphase(zero);
delay(timeT - 2.0*SAPS_DELAY);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
dec2phase(t5);
delay(timeT - SAPS_DELAY);
dec2rgpulse(pwN, t5, 0.0, 0.0);
dec2phase(t6);
if ( (C13refoc[A]=='y') && (tau1 > 0.5e-3 + WFG2_START_DELAY) )
{delay(tau1 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */
decshaped_pulse("rna_stC140", 1.0e-3, zero, 0.0, 0.0);
delay(tau1 - 0.5e-3);}
else delay(2.0*tau1);
dec2rgpulse(pwN, t6, 0.0, 0.0);
dec2phase(t9);
delay(timeT - lambda - SAPS_DELAY);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
delay(timeT - lambda - gt1 - 2.0*GRADIENT_DELAY - pwHs - 1.5e-4 - 2.0*POWER_DELAY - SAPS_DELAY);
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1);
else zgradpulse(gzlvl1, gt1);
txphase(t7);
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, t7, 1.0e-4, 0.0);
txphase(t4);
obspower(tpwr);
delay(5.0e-5);
rgpulse(pw, t4, 0.0, 0.0);
txphase(one);
dec2phase(zero);
zgradpulse(gzlvl5, gt5);
delay(lambda - 0.65*(pw + pwN) - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, one, zero, zero, 0.0, 0.0);
txphase(two);
dec2phase(t11);
zgradpulse(gzlvl5, gt5);
delay(lambda - 1.3*pwN - gt5);
sim3pulse(pw, 0.0, pwN, two, zero, t11, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(1.5*gzlvl5, gt5);
delay(lambda - 1.3*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
dec2phase(t10);
zgradpulse(1.5*gzlvl5, gt5);
delay(lambda - 1.6*pwN - gt5);
dec2rgpulse(pwN, t10, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4 - 0.65*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, rof2);
dec2power(dpwr2); /* POWER_DELAY */
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl2, 0.1*gt1);
else zgradpulse(gzlvl2, 0.1*gt1); /* 2.0*GRADIENT_DELAY */
statusdelay(C,1.0e-4-rof2);
setreceiver(t12);
}
pulsesequence()
{
char
autocal[MAXSTR],
shname1[MAXSTR],
shname2[MAXSTR],
ipap_flg[MAXSTR],
ab_flg[MAXSTR],
f1180[MAXSTR],
SE[MAXSTR], /*Use Sensitivity Enhancement */
c13refoc[MAXSTR],
refpat[MAXSTR], /* pulse shape pattern refocus. pulse*/
hetsofast_flg[MAXSTR],
grad3_flg[MAXSTR]; /*gradient flag */
int
t1_counter,
phase;
double d2_init=0.0,
pwS,pwS1,pwS2,
tpwrsf = getval("tpwrsf"),
adjust = getval("adjust"),
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gzlvl3 = getval("gzlvl3"),
gstab = getval("gstab"),
gt1 = getval("gt1"),
gt2 = getval("gt2"),
gt3 = getval("gt3"),
shlvl1 = getval("shlvl1"),
shlvl2 = getval("shlvl2"),
shdmf2 = getval("shdmf2"),
shbw = getval("shbw"),
shpw1 = getval("shpw1"),
shpw2 = getval("shpw2"),
shpw3 = 0.0,
shofs = getval("shofs"),
flipangle = getval("flipangle"),
pwNlvl = getval("pwNlvl"),
pwN = getval("pwN"),
dpwr2 = getval("dpwr2"),
d2 = getval("d2"),
tau1,
taunh = 1.0/(2.0*getval("JNH"));
void compo_pulse();
void compo1_pulse();
void makeshape_pc9();
void makeshape_refoc();
void makeshape_ndec();
getstr("autocal",autocal);
getstr("f1180",f1180);
getstr("c13refoc",c13refoc);
getstr("hetsofast_flg",hetsofast_flg);
getstr("refpat", refpat); /* pulse pattern refocussing pulse */
getstr("ipap_flg",ipap_flg);
getstr("grad3_flg",grad3_flg);
getstr("ab_flg",ab_flg);
getstr("SE",SE);
getstr("shname1",shname1);
getstr("shname2",shname2);
pwS = c_shapedpw("sech",200.0,0.0,zero, 0.0, 0.0);
pwS1 = hn_simshapedpw(refpat,shbw,shofs-4.8,"isnob3",50.0,0.0, zero, zero, 0.0, 0.0);
pwS2 = h_shapedpw(refpat,shbw,3.5,zero, 0.0, 0.0);
if (hetsofast_flg[0] == 'a')
shpw3 = h_shapedpw("isnob5",4.0,-3.0,two, 2.0e-6, 2.0e-6);
if (hetsofast_flg[0] == 'b')
shpw3 = h_shapedpw("gaus180",0.015,0.0,two, 2.0e-6, 2.0e-6);
phase = (int) (getval("phase") + 0.5);
settable(t1,2,phi1);
settable(t2,2,phi2);
if (autocal[0] == 'y')
{
(void) makeshape_pc9(flipangle, shbw, shofs); /*create pc9 pulse*/
sh90 = getRsh("hn_pc9");
shpw1 = sh90.pw;
shlvl1 = sh90.pwr;
sprintf(shname1,"hn_pc9");
(void) makeshape_refoc(refpat, shbw, shofs); /* create refocussing pulse */
shref = getDsh("hn_refoc");
shpw2 = shref.pw;
shlvl2 = shref.pwr;
shdmf2 = shref.dmf;
sprintf(shname2,"hn_refoc");
if (dmm2[2] == 'p') /* waveform capability present on channel 3 */
{
(void) makeshape_ndec(); /* create n15 wurst decoupling */
shdec = getDsh("hncompdec");
dpwr2 = shdec.pwr;
dmf2 = shdec.dmf;
dres2 = shdec.dres;
sprintf(dseq2,"hncompdec");
}
}
if (tpwrsf <4095.0) shlvl2 = shlvl2+6.0;
if (phase == 1) ;
if (phase == 2) tsadd(t1,1,4);
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1;
if (f1180[0] == 'y') tau1 = tau1-pwN*4.0/3.0;
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t1,2,4); tsadd(t2,2,4); }
status(A);
decoffset(dof);
dec2power(pwNlvl);
dec2offset(dof2);
obsoffset(tof);
obspower(tpwr);
/**********************************************/
if (hetsofast_flg[0] != 'n')
{
if (hetsofast_flg[0] == 'a')
h_shapedpulse("isnob5",4.0,-3.0,two, 2.0e-6, 2.0e-6);
if (hetsofast_flg[0] == 'b')
h_shapedpulse("gaus180",0.015,0.0,two, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl2, gt2);
delay(gstab);
delay(d1-gt2-shpw3);
lk_hold();
}
else
{
zgradpulse(gzlvl2, gt2);
delay(gstab);
delay(d1-gt2);
lk_hold();
}
obspower(shlvl1);
shaped_pulse(shname1,shpw1,zero,2.0e-4,2.0e-6);
if (SE[0] == 'y')
{
if (ipap_flg[0] == 'y')
{
if ((tau1+pwN*2.0) < pwS2) delay((pwS2*0.5-tau1*0.5-pwN)*0.5);
if (grad3_flg[0]== 'y')
delay(taunh*0.5-shpw1*0.533-pwS1*0.5+(gt3*2.0+2.0*gstab+pwN*3.0));
else
delay(taunh*0.5-shpw1*0.533-pwS1*0.5+pwN);
hn_simshapedpulse(refpat,shbw,shofs-4.8,"bip720_50_20",40.0,0.0, zero, zero, 0.0, 0.0);
obspower(shlvl2);
obspwrf(4095.0);
compo1_pulse(shname2,shpw2,pwN,shdmf2,t1,tau1,c13refoc,pwS,taunh,pwS1,pwS2,gt1,gt3,gzlvl3,grad3_flg,gstab);
obspower(shlvl2);
obspwrf(4095.0);
zgradpulse(gzlvl1, gt1);
delay(gstab);
h_sim3shapedpulse(refpat,shbw,shofs-4.8,0.0,2.0*pwN, one, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl1, gt1);
delay(gstab);
delay(taunh*0.5-gt1-gstab-POWER_DELAY-pwS1*0.5);
if ((tau1+pwN*2.0) < pwS2) delay((pwS2*0.5-tau1*0.5-pwN)*0.5);
if (ab_flg[0] == 'a')
dec2rgpulse(pwN,one,0.0,0.0);
else
dec2rgpulse(pwN,three,0.0,0.0);
if (grad3_flg[0]== 'y')
{
delay(gt3+gstab);
dec2rgpulse(pwN*2.0,zero,0.0,0.0);
zgradpulse(gzlvl3,gt3);
delay(gstab);
}
}
else
{
zgradpulse(gzlvl1, gt1);
delay(gstab);
if ((tau1+pwN*2.0) < pwS2)
delay(taunh-gt1-gstab-shpw1*0.533-adjust-(pwS2*0.5-tau1*0.5-pwN)*0.5);
else
delay(taunh-gt1-gstab-shpw1*0.533-adjust);
obspower(shlvl2);
obspwrf(tpwrsf);
compo_pulse(shname2,shpw2,pwN,shdmf2,t1,tau1,c13refoc,pwS);
obspower(shlvl1);
obspwrf(4095.0);
zgradpulse(gzlvl1, gt1);
delay(gstab);
if ((tau1+pwN*2.0) < pwS2)
delay(taunh-gt1-gstab-POWER_DELAY-(pwS2*0.5-tau1*0.5-pwN)*0.5);
else
delay(taunh-gt1-gstab-POWER_DELAY);
}
}
else
{
if ((ni == 0) || (ni == 1))
{
zgradpulse(gzlvl1, gt1);
delay(gstab);
delay(taunh-gt1-gstab-WFG_START_DELAY+pwN*4.0-shpw1*0.533-adjust);
obspwrf(tpwrsf);
obspower(shlvl2);
xmtrphase(zero);
xmtron();
obsunblank();
obsprgon(shname2,1/shdmf2,9.0);
delay(shpw2);
obsprgoff();
obsblank();
xmtroff();
obspower(shlvl2);
obspwrf(4095.0);
dec2rgpulse(pwN,t1,0.0,0.0);
dec2rgpulse(pwN*2.0,zero,0.0,0.0);
dec2rgpulse(pwN,zero,0.0,0.0);
}
else
{
zgradpulse(gzlvl1, gt1);
delay(gstab);
delay(taunh-gt1-gstab-shpw1*0.533-adjust);
obspower(shlvl2);
obspwrf(tpwrsf);
compo_pulse(shname2,shpw2,pwN,shdmf2,t1,tau1,c13refoc,pwS);
obspower(shlvl1);
obspwrf(4095.0);
}
if (ipap_flg[0] == 'y')
{
if (ab_flg[0] == 'b')
{
zgradpulse(gzlvl1, gt1);
delay(gstab);
delay(taunh-gt1-gstab-pwN-POWER_DELAY);
dec2rgpulse(pwN,one,0.0,0.0);
}
else
{
zgradpulse(gzlvl1, gt1);
delay(gstab);
delay(taunh*0.5-gt1-pwN-gstab);
dec2rgpulse(pwN*2.0,zero,0.0,0.0);
delay(taunh*0.5-pwN-POWER_DELAY);
}
}
else
{
zgradpulse(gzlvl1, gt1);
delay(gstab);
delay(taunh-gt1-gstab-POWER_DELAY);
}
}
dec2power(dpwr2);
lk_sample();
setreceiver(t2);
status(C);
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES; parameters used in the last half of the */
/* sequence are declared and initialized as 0.0 in bionmr.h, and */
/* reinitialized below */
char f2180[MAXSTR],
cbdec[MAXSTR],
cbdecseq[MAXSTR]; /* shape for selective CB inversion */
int t1_counter, t2_counter,
ni = getval("ni"), ni2 = getval("ni2");
double
d2_init=0.0, d3_init=0.0,
tau1, tau2, tau3, /* t1,t2,t3 delay */
t1a, t1b, t1c, sheila_1,
t2a, t2b, t2c, sheila_2,
tauCH = getval("tauCH"), /* 1/4J delay for CH */
tauCH_1,
timeTN = getval("timeTN"), /* ~ 12 ms for N evolution and 1JNCa transfer */
epsilon = 1.05e-3, /* 0.7*1/4J delay for CHn */
epsilon_1,
tauCaCO = getval("tauCaCO"), /* 1/4J delay for CaCO, 4.5ms */
tauNCO = getval("tauNCO"), /* 1/4J delay for NCO, 17.0ms */
Hali_offset = getval("Hali_offset"),
cbpwr, /* power level for selective CB inversion */
cbdmf, /* pulse width for selective CB inversion */
cbres,
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
dpwr2 = getval("dpwr2"), /* power for N15 decoupling */
swH = getval("swH"), swC = getval("swC"), swTilt,
angle_H = getval("angle_H"), angle_C, cos_H, cos_C,
pwCa90,
pwCa180, /* length of square 180 on Ca */
pwCO90,
pwCO180, /* length of sinc 180 on CO */
pwZ,
phi7cal = getval("phi7cal"), /* small phase correction for 90 CO pulse */
ncyc = getval("ncyc"), /* no. of cycles of DIPSI-3 decoupling on Cab */
waltzB1 = getval("waltzB1"), /* H1 decoupling strength in Hz for DIPSI-2 */
sw1 = getval("sw1"), sw2 = getval("sw2"),
gstab= getval("gstab"),
gt0 = getval("gt0"), gzlvl0 = getval("gzlvl0"),
gt1 = getval("gt1"), gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt3 = getval("gt3"), gzlvl3 = getval("gzlvl3"),
gt4 = getval("gt4"), gzlvl4 = getval("gzlvl4"),
gt5 = getval("gt5"), gzlvl5 = getval("gzlvl5"),
gt6 = getval("gt6"), gzlvl6 = getval("gzlvl6"),
gt7 = getval("gt7"), gzlvl7 = getval("gzlvl7"),
gt8 = getval("gt8"), gzlvl8 = getval("gzlvl8"),
gt9 = getval("gt9"), gzlvl9 = getval("gzlvl9");
getstr("f2180",f2180);
widthHd = 2.069*(waltzB1/sfrq); /* produces same B1 as gc_co_nh.c */
cbpwr = getval("cbpwr"); cbdmf = getval("cbdmf"); cbres = getval("cbres");
getstr("cbdecseq", cbdecseq); getstr("cbdec", cbdec);
/* LOAD PHASE TABLE */
settable(t2,1,phx); settable(t3,2,phi3); settable(t4,1,phx);
settable(t8,1,phx); settable(t9,8,phi9); settable(t10,1,phx);
settable(t11,1,phy); settable(t12,4,rec);
/* INITIALIZE VARIABLES */
kappa = 5.4e-3; lambda = 2.4e-3;
/* get calculated pulse lengths of shaped C13 pulses */
pwCa90 = c13pulsepw("ca", "co", "square", 90.0);
pwCa180 = c13pulsepw("ca", "co", "square", 180.0);
pwCO90 = c13pulsepw("co", "ca", "sinc", 90.0);
pwCO180 = c13pulsepw("co", "ca", "sinc", 180.0);
/* pwZ: the bigger of pwN*2.0 and pwCa180 */
if (pwN*2.0 > pwCa180) pwZ=pwN*2.0; else pwZ=pwCa180;
/* CHECK VALIDITY OF PARAMETER RANGES */
if ( 0.5*ni2*1/(sw2) > timeTN - WFG3_START_DELAY)
{ printf(" ni2 is too big. Make ni2 equal to %d or less.\n",
((int)((timeTN - WFG3_START_DELAY)*2.0*sw2))); psg_abort(1);}
if ( dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )
{ printf("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1);}
if ( dm2[A] == 'y' || dm2[B] == 'y' )
{ printf("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1);}
if ( dm3[A] == 'y' || dm3[B] == 'y' || dm3[C] == 'y' )
{ printf("incorrect dec3 decoupler flags! Should be 'nnn' ");
psg_abort(1);}
if ( dpwr2 > 46 )
{ printf("dpwr2 too large! recheck value "); psg_abort(1);}
if ( pw > 20.0e-6 )
{ printf(" pw too long ! recheck value "); psg_abort(1);}
if ( pwN > 100.0e-6 )
{ printf(" pwN too long! recheck value "); psg_abort(1);}
if ( pwC > 20.0*600.0/sfrq )
{ printf("increase pwClvl so that pwC < 20*600/sfrq"); psg_abort(1);}
/**********************************************************************/
/* Calculate t1_counter from sw1 as a generic control of the sequence */
/* Make sure sw1 is not zero */
/**********************************************************************/
angle_C = 90.0 - angle_H;
if ( (angle_H < 0) || (angle_H > 90) )
{ printf ("angle_H must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( sw1 < 1.0 )
{ printf ("Please set sw1 to a non-zero value.\n"); psg_abort(1); }
cos_H = cos (PI*angle_H/180);
cos_C = cos (PI*angle_C/180);
swTilt = swH * cos_H + swC * cos_C;
if (ix ==1)
{
printf("\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n");
printf ("PR(4,3)D intra_cbd_hccnh\n");
printf ("Set ni2=1, phase=1,2,3,4 and phase2=1,2 \n");
printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt);
printf ("Angle_H:\t%6.2f degree \t\tAngle_C:\t%f degree\n", angle_H, angle_C);
}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 1) {;} /* CC */
else if (phase1 == 2) { tsadd(t2, 1, 4); } /* SC */
else if (phase1 == 3) { tsadd(t3, 1, 4); } /* CS */
else if (phase1 == 4) { tsadd(t2, 1, 4); tsadd(t3,1,4); } /* SS */
if (phase2 == 2) {tsadd(t10,2,4); icosel = +1;}
else icosel = -1;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if (t1_counter % 2) { tsadd(t2,2,4); tsadd(t12,2,4); }
tau1 = 1.0 * t1_counter * cos_H / swTilt;
tau2 = 1.0 * t1_counter * cos_C / swTilt;
tau1 = tau1/2.0; tau2 = tau2/2.0;
if (ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if (t2_counter % 2) { tsadd(t8,2,4); tsadd(t12,2,4); }
/* Set up f2180 */
tau3 = d3;
if ((f2180[A] == 'y') && (ni2 > 1.0))
{ tau3 += ( 1.0 / (2.0*sw2) ); if(tau3 < 0.2e-6) tau3 = 0.0; }
tau3 = tau3/2.0;
/* Hyperbolic sheila_1 seems superior */
tauCH_1 = tauCH - gt3 - 2.0*GRADIENT_DELAY - 5.0e-5;
if ((ni-1)/(2.0*swTilt/cos_H) > 2.0*tauCH_1)
{
if (tau1 > 2.0*tauCH_1) sheila_1 = tauCH_1;
else if (tau1 > 0) sheila_1 = 1.0/(1.0/tau1+1.0/tauCH_1 - 1.0/(2.0*tauCH_1));
else sheila_1 = 0.0;
}
else
{
if (tau1 > 0) sheila_1 = 1.0/(1.0/tau1 + 1.0/tauCH_1 - 2.0*swTilt/cos_H/((double)(ni-1)));
else sheila_1 = 0.0;
}
/* The following check fixes the phase distortion of certain tilts */
if (sheila_1 > tau1) sheila_1 = tau1;
if (sheila_1 > tauCH_1) sheila_1 =tauCH_1;
t1a = tau1 + tauCH_1;
t1b = tau1 - sheila_1;
t1c = tauCH_1 - sheila_1;
/* subtract unavoidable delays from epsilon */
epsilon_1 = epsilon - pwCO180 - WFG_START_DELAY - 4.0e-6 - POWER_DELAY
- PWRF_DELAY - gt5 - 2.0*GRADIENT_DELAY - 5.0e-5;
if ((ni-1)/(2.0*swTilt/cos_C) > 2.0*epsilon_1)
{
if (tau2 > 2.0*epsilon_1) sheila_2 = epsilon_1;
else if (tau2 > 0) sheila_2 = 1.0/(1.0/tau2+1.0/epsilon_1 - 1.0/(2.0*epsilon_1));
else sheila_2 = 0.0;
}
else
{
if (tau2 > 0) sheila_2 = 1.0/(1.0/tau2 + 1.0/epsilon_1 - 2.0*swTilt/cos_C/((double)(ni-1)));
else sheila_2 = 0.0;
}
/* The following check fixes the phase distortion of certain tilts */
if (sheila_2 > tau2) sheila_2 = tau2;
if (sheila_2 > epsilon_1) sheila_2 = epsilon_1;
t2a = tau2;
t2b = tau2 - sheila_2;
t2c = epsilon_1 - sheila_2;
/* BEGIN PULSE SEQUENCE */
status(A);
delay(d1);
rcvroff();
obsoffset(tof - Hali_offset); obspower(tpwr); obspwrf(4095.0);
set_c13offset("gly"); decpower(pwClvl); decpwrf(4095.0);
dec2offset(dof2); dec2power(pwNlvl); dec2pwrf(4095.0);
txphase(t2); delay(1.0e-5);
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, gt0);
delay(gstab);
rgpulse(pw, t2, 0.0, 0.0); /* 1H pulse excitation */
/* point a */
txphase(zero);
decphase(zero);
zgradpulse(gzlvl3, gt3); /* 2.0*GRADIENT_DELAY */
delay(gstab);
delay(t1a - 2.0*pwC);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
delay(t1b);
rgpulse(2.0*pw, zero, 0.0, 0.0);
zgradpulse(gzlvl3, gt3); /* 2.0*GRADIENT_DELAY */
txphase(one);
delay(gstab);
delay(t1c);
/* point b */
rgpulse(pw, one, 0.0, 0.0);
obsoffset(tof);
zgradpulse(gzlvl4, gt4);
decphase(t3);
delay(gstab);
decrgpulse(pwC, t3, 0.0, 0.0);
decphase(zero);
delay(t2a);
/* WFG_START_DELAY+POWER_DELAY+PWRF_DELAY */
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /* pwCO180 */
zgradpulse(gzlvl5, gt5); /* 2.0*GRADIENT_DELAY */
delay(gstab);
delay(epsilon_1 - 2.0*pw);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(t2b);
c13pulse("gly", "co", "square", 180.0, zero, 2.0e-6, 0.0);
zgradpulse(gzlvl5, gt5); /* 2.0*GRADIENT_DELAY */
delay(gstab);
delay(t2c);
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0);
delay(2.0*pwC/PI); /* Compensation for pwC */
delay(WFG_START_DELAY+PWRF_DELAY + POWER_DELAY);
decrgpulse(0.5e-3, zero, 2.0e-6, 0.0); /* 0.5 ms trim(X) pulse */
c13decouple("gly", "DIPSI3", 120.0, ncyc); /* PRG_STOP_DELAY */
/* ========= Begin Ca(i)x --> Ca(i)zN(i)z ================*/
if (cbdec[A] == 'y')
{ decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(tauCaCO*2.0 - pwCO90*0.6366 - 2.0e-6 - PRG_START_DELAY
- 2*PRG_STOP_DELAY - WFG_START_DELAY - POWER_DELAY - PWRF_DELAY );
decoff();
decprgoff();
}
else
{ delay(tauCaCO*2.0 - pwCO90*0.6366 - 2.0e-6
- PRG_STOP_DELAY - WFG_START_DELAY - POWER_DELAY - PWRF_DELAY );
}
c13pulse("co", "ca", "sinc", 90.0, zero, 2.0e-6, 2.0e-6);
if (cbdec[A] == 'y')
{ decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(tauNCO - pwCO90*0.6366 - pwCO180 - pwZ/2.0 - 8.0e-6
- PRG_START_DELAY - PRG_STOP_DELAY
- WFG_START_DELAY - WFG3_START_DELAY - 4.0*POWER_DELAY - 4.0*PWRF_DELAY);
decoff();
decprgoff();
}
else
{
zgradpulse(gzlvl6, gt6);
delay(gstab);
delay(tauNCO - pwCO90*0.6366 - pwCO180 - pwZ/2.0 - 8.0e-6
- gt6 - gstab - 2.0*GRADIENT_DELAY - WFG_START_DELAY
- WFG3_START_DELAY - 4.0*POWER_DELAY - 4.0*PWRF_DELAY);
}
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 2.0e-6);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
if (cbdec[A] == 'y')
{ decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(tauNCO - pwZ/2.0 - pwCO180 - pwCO90*0.6366 - 8.0e-6
- PRG_START_DELAY - PRG_STOP_DELAY
- 2*WFG_START_DELAY - 4.0*POWER_DELAY - 4.0*PWRF_DELAY - SAPS_DELAY);
decoff();
decprgoff();
}
else
{
zgradpulse(gzlvl6, gt6);
delay(gstab);
delay(tauNCO - pwZ/2.0 - pwCO180 - pwCO90*0.6366 - 8.0e-6
- gt6 - gstab - 2.0*GRADIENT_DELAY - 2*WFG_START_DELAY
- 4.0*POWER_DELAY - 4.0*PWRF_DELAY - SAPS_DELAY);
}
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 2.0e-6); /* BSP */
initval(phi7cal, v7); decstepsize(1.0);
decphase(one); dcplrphase(v7); /* SAPS_DELAY */
c13pulse("co", "ca", "sinc", 90.0, one, 2.0e-6, 2.0e-6);
dcplrphase(zero);
if (cbdec[A] == 'y')
{ decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(tauCaCO*2.0 -pwCO90*0.6366 - pwCa90*0.6366 - 4.0e-6
- PRG_START_DELAY - PRG_STOP_DELAY
- WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY);
decoff();
decprgoff();
}
else
{ delay(tauCaCO*2.0 -pwCO90*0.6366 - pwCa90*0.6366 - 4.0e-6
- WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY);
}
decphase(one);
c13pulse("ca", "co", "square", 90.0, one, 2.0e-6, 2.0e-6);
/* ========= End Ca(i)x --> Ca(i)zN(i)z ================*/
zgradpulse(gzlvl7, gt7);
delay(gstab);
h1decon("DIPSI2", widthHd, 0.0);
/*POWER_DELAY+PWRF_DELAY+PRG_START_DELAY */
/* xxxxxxxxxxxx TRIPLE RESONANCE NH EVOLUTION & SE TRAIN xxxxxxxxxxxx */
dec2rgpulse(pwN, t8, 2.0e-6, 2.0e-6);
decphase(zero); dec2phase(t9);
delay(timeTN - WFG3_START_DELAY - tau3);
/* WFG3_START_DELAY */
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, t9, 2.0e-6, 2.0e-6);
dec2phase(t10);
if (tau3 > kappa + PRG_STOP_DELAY)
{
delay(timeTN - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY
- 2.0*PWRF_DELAY - 2.0e-6);
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /* pwCO180 */
delay(tau3 - kappa - PRG_STOP_DELAY - POWER_DELAY - PWRF_DELAY);
h1decoff(); /* POWER_DELAY+PWRF_DELAY+PRG_STOP_DELAY */
txphase(zero);
delay(kappa - gt1 - 2.0*GRADIENT_DELAY - gstab);
zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
delay(gstab);
}
else if (tau3 > (kappa - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0e-6))
{
delay(timeTN + tau3 - kappa -PRG_STOP_DELAY -POWER_DELAY -PWRF_DELAY);
h1decoff(); /* POWER_DELAY+PWRF_DELAY+PRG_STOP_DELAY */
txphase(zero); /* WFG_START_DELAY + 2.0*POWER_DELAY */
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /* pwCO180 */
delay(kappa - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY - 1.0e-6 - gt1
- 2.0*GRADIENT_DELAY - gstab);
zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
delay(gstab);
}
else if (tau3 > gt1 + 2.0*GRADIENT_DELAY + 1.0e-4)
{
delay(timeTN + tau3 - kappa -PRG_STOP_DELAY -POWER_DELAY -PWRF_DELAY);
h1decoff(); /* POWER_DELAY+PWRF_DELAY+PRG_STOP_DELAY */
txphase(zero);
delay(kappa - tau3 - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY
- 2.0e-6);
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /* pwCO180 */
delay(tau3 - gt1 - 2.0*GRADIENT_DELAY - gstab);
zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
delay(gstab);
}
else
{
delay(timeTN + tau3 - kappa -PRG_STOP_DELAY -POWER_DELAY -PWRF_DELAY);
h1decoff(); /* POWER_DELAY+PWRF_DELAY+PRG_STOP_DELAY */
txphase(zero);
delay(kappa - tau3 - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY
- 2.0e-6 - gt1 - 2.0*GRADIENT_DELAY - gstab);
zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
delay(gstab);
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /* pwCO180 */
delay(tau3);
}
sim3pulse(pw, 0.0, pwN, zero, zero, t10, 0.0, 0.0);
txphase(zero); dec2phase(zero);
zgradpulse(gzlvl8, gt8);
delay(lambda - 1.3*pwN - gt8);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl8, gt8);
txphase(one); dec2phase(t11);
delay(lambda - 1.3*pwN - gt8);
sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(gzlvl9, gt9);
delay(lambda - 1.3*pwN - gt9);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
dec2phase(t10);
zgradpulse(gzlvl9, gt9);
delay(lambda - 0.65*(pw + pwN) - gt9);
rgpulse(pw, zero, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4 - 0.3*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
delay(1.0e-4);
rgpulse(2.0*pw, zero, 0.0, 0.0);
dec2power(dpwr2); /* POWER_DELAY */
zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */
delay(gstab);
statusdelay(C, gstab);
setreceiver(t12);
}
pulsesequence()
{
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR], /* Flag to start t1 @ halfdwell */
CCdseq[MAXSTR],
CChomodec[MAXSTR], /* Setup for C-imino - C-H6 */
pwC_Sel_Shape[MAXSTR], /* Selective C 180 refocusing pulse */
pwH_Sel_Shape[MAXSTR]; /* Selective H 180 refocusing pulse */
int icosel, /* used to get n and p type */
t1_counter, /* used for states tppi in t1 */
ni2 = getval("ni2"),
t2_counter; /* used for states tppi in t2 */
double tau1, /* t1 delay */
tau2, /* t2 delay */
CCdpwr = getval("CCdpwr"), /* power level for CC decoupling */
CCdres = getval("CCdres"), /* dres for CC decoupling */
CCdmf = getval("CCdmf"), /* dmf for CC decoupling */
lambda = 1.0/(4*getval("JCH")), /* 1/4J H1 evolution delay */
taucc = 1.0/(4*getval("JCC")), /* 1/4J CC evolution delay */
delta_cc = 1.0/(4*getval("JCC")), /* 1/4J CC evolution delay */
pwH_Sel_pw = getval("pwH_Sel_pw"), /* 180 Pulse selective pulse*/
pwH_Sel_lvl = getval("pwH_Sel_lvl"), /* 180 Pulse selective pulse power level*/
pwC_Sel_pw = getval("pwC_Sel_pw"), /* 180 C Pulse selective pulse*/
pwC_Sel_lvl = getval("pwC_Sel_lvl"), /* 180 C Pulse selective pulse power level*/
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
calC = getval("calC"), /* multiplier on a pwC pulse for calibration */
dofa,
calH = getval("calH"), /* multiplier on a pw pulse for H1 calibration */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
gstab = getval("gstab"), /* Gradient recovery delay, probe-dependent */
gt1 = getval("gt1"), /* coherence pathway gradients */
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6");
getstr("f1180",f1180);
getstr("CCdseq",CCdseq);
getstr("CChomodec",CChomodec);
getstr("f2180",f2180);
getstr("pwH_Sel_Shape",pwH_Sel_Shape);
getstr("pwC_Sel_Shape",pwC_Sel_Shape);
/* LOAD PHASE TABLE */
settable(t1,8,phi1);
settable(t2,4,phi2);
settable(t3,2,phi3);
settable(t4,1,phi4);
settable(t5,1,phi5);
settable(t6,1,phi6);
settable(t9,16,phi9);
settable(t11,16,rec);
/* reset calH and calC if the user forgets */
if (ni>1.0)
{
calH=1.0; calC=1.0;
}
/* CHECK VALIDITY OF PARAMETER RANGES */
if ((ni/sw1) > (4*taucc - 2*gt4))
{ text_error( " ni is too big. Make ni equal to %d or less.\n",
((int)((4*taucc - 2*gt4)*sw1)) ); psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y'))
{ text_error("incorrect dec2 decoupler flags! Should be 'nnn' or 'nny' "); psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y'))
{ text_error("incorrect dec1 decoupler flags! Should be 'nny' "); psg_abort(1); }
if( dpwr > 49 )
{ text_error("don't fry the probe, DPWR too large! "); psg_abort(1); }
if( dpwr2 > 47 )
{ text_error("don't fry the probe, DPWR2 too large! "); psg_abort(1); }
if( (pw > 20.0e-6) && (tpwr > 56) )
{ text_error("don't fry the probe, pw too high ! "); psg_abort(1); }
if( (pwC > 40.0e-6) && (pwClvl > 56) )
{ text_error("don't fry the probe, pwN too high ! "); psg_abort(1); }
if( (pwN > 100.0e-6) && (pwNlvl > 56) )
{ text_error("don't fry the probe, pwN too high ! "); psg_abort(1); }
if ( ni/sw1 > 4.0*taucc)
{ text_error( " ni is too big. Make ni equal to %d or less.\n",
((int)(4*taucc*sw1)) ); psg_abort(1); }
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
icosel=1;
if (phase1 == 2)
{
tsadd(t1,1,4);
tsadd(t4,1,4);
tsadd(t5,1,4);
}
if (phase2 == 2)
{
tsadd(t6,2,4);
icosel = -1;
}
else icosel = 1;
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{
tau1 += ( 1.0 / (2.0*sw1) );
if(tau1 < 0.2e-6) tau1 = 0.0;
}
tau1 = tau1/2.0;
/* Set up f2180 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{
tau2 += ( 1.0 / (2.0*sw2) );
if(tau2 < 0.2e-6) tau2 = 0.0;
}
tau2 = tau2/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{
tsadd(t1,2,4);
tsadd(t4,2,4);
tsadd(t5,2,4);
tsadd(t11,2,4);
}
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
/* BEGIN PULSE SEQUENCE */
status(A);
dofa = dof - 35.0*dfrq; /*start at C2' */
obspower(tpwr);
decpower(pwClvl);
dec2power(pwNlvl);
obsoffset(tof);
decoffset(dofa);
dec2offset(dof2);
txphase(zero);
decphase(zero);
dec2phase(zero);
delay(d1);
rcvroff();
status(B);
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(gstab/2);
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
delay(5.0e-4);
rgpulse(calH*pw,zero,0.0,0.0); /* 1H pulse excitation */
decphase(t4);
delay(2.0*lambda);
decrgpulse(calC*pwC, t4, 0.0, 0.0);
zgradpulse(gzlvl3, gt3);
obspower(pwH_Sel_lvl);
decphase(zero);
delay(taucc -lambda - gt3 - WFG2_START_DELAY - pwH_Sel_pw/2.0 + 70.0e-6);
shaped_pulse(pwH_Sel_Shape, pwH_Sel_pw, zero, 0.0, 0.0);
delay(lambda - pwH_Sel_pw/2.5);
decrgpulse(2.0*pwC, t1, 0.0, 0.0);
zgradpulse(gzlvl3, gt3);
obspower(tpwr);
decphase(t5);
txphase(t2);
delay(taucc - gt3);
simpulse(pw, pwC, t2, t5, 0.0, 0.0);
zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */
txphase(zero);
decphase(t3);
delay(2*taucc + tau1 - gt4);
decrgpulse(2.0*pwC, t3, 0.0, 0.0);
zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */
decphase(zero);
delay(2.0*taucc - tau1 - gt4);
dofa = dof - 17.5*dfrq; /*change to C1' */
decoffset(dofa);
/* ffffffffffffffffffff BEGIN SENSITIVITY ENHANCE fffffffffffffffffffff */
decrgpulse(pwC, zero, 0.0, 0.0);
if (CChomodec[A]=='y')
{
delay(delta_cc);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
delay(delta_cc);
decpower(CCdpwr); decphase(zero);
decprgon(CCdseq,1.0/CCdmf,CCdres);
decon(); /* CC decoupling on */
delay(tau2);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
delay(tau2);
decoff(); decprgoff(); /* CC decoupling off */
decpower(pwC_Sel_lvl);
zgradpulse(icosel*gzlvl1, gt1/2.0); /* 2.0*GRADIENT_DELAY */
delay(gstab);
decshaped_pulse(pwC_Sel_Shape, pwC_Sel_pw, t9, 0.0, 0.0);
zgradpulse(-1.0*icosel*gzlvl1, gt1/2.0); /* 2.0*GRADIENT_DELAY */
decphase(t6);
decpower(pwClvl);
delay(gstab);
}
else
{
decphase(zero);
zgradpulse(icosel*gzlvl1, gt1/2.0); /* 2.0*GRADIENT_DELAY */
delay(delta_cc + tau2);
decrgpulse(2.0*pwC, t9, 0.0, 0.0);
zgradpulse(-1.0*icosel*gzlvl1, gt1/2.0); /* 2.0*GRADIENT_DELAY */
decphase(t6);
delay(delta_cc - tau2);
}
simpulse(pw, pwC, zero, t6, 0.0, 0.0);
decpower(pwC_Sel_lvl);
decphase(two);
zgradpulse(gzlvl5, gt5);
delay(lambda - pwC_Sel_pw/2.0 - gt5);
simshaped_pulse("",pwC_Sel_Shape, 2.0*pw,pwC_Sel_pw, zero, two, 0.0, 0.0);
decpower(pwClvl);
zgradpulse(gzlvl5, gt5);
txphase(one);
decphase(one);
delay(lambda - pwC_Sel_pw/2.0 - gt5);
simpulse(pw, pwC, one, one, 0.0, 0.0);
decpower(pwC_Sel_lvl);
txphase(zero);
decphase(zero);
zgradpulse(gzlvl6, gt5);
delay(lambda - pwC_Sel_pw/2.0 - gt5);
simshaped_pulse("",pwC_Sel_Shape, 2.0*pw,pwC_Sel_pw, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl6, gt5);
delay(lambda - pwC_Sel_pw/2.0 - gt5);
rgpulse(pw, zero, 0.0, 0.0);
zgradpulse(gzlvl2, gt1/8.0); /* 2.0*GRADIENT_DELAY */
delay(gstab/2-2.0*GRADIENT_DELAY);
rgpulse(2.0*pw, zero, 0.0, 0.0);
decpower(dpwr); /* POWER_DELAY */
dec2power(dpwr2); /* POWER_DELAY */
zgradpulse(-1.0*gzlvl2, gt1/8.0); /* 2.0*GRADIENT_DELAY */
delay(gstab/2 -2.0*POWER_DELAY-2.0*GRADIENT_DELAY);
status(C);
setreceiver(t11);
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
RELAY[MAXSTR], /* Insert HCCH-relay delay */
ribose[MAXSTR], /* ribose CHn groups only */
aromatic[MAXSTR], /* aromatic CHn groups only */
rna_stCshape[MAXSTR], /* calls sech/tanh pulses from shapelib */
rna_stCdec[MAXSTR], /* calls STUD+ waveforms from shapelib */
mag_flg[MAXSTR], /* Flag to use magic-angle gradients */
H2O_flg[MAXSTR],
sspul[MAXSTR],
SHAPE[MAXSTR],
STUD[MAXSTR]; /* apply automatically calculated STUD decoupling */
int t1_counter, /* used for states tppi in t1 */
t2_counter, /* used for states tppi in t2 */
ni2 = getval("ni2");
double tau1, /* t1 delay */
tau2, /* t2 delay */
delta1,delta2,
ni = getval("ni"),
lambda = 0.94/(4*getval("JCH")), /* 1/4J H1 evolution delay */
tCH = 1/(6.0*getval("JCH")), /* 1/4J C13 evolution delay */
tCC = 1/(8*getval("JCC")),
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfC, /* maximum fine power when using pwC pulses */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
/* temporary Pbox parameters */
bw, pws, ofs, ppm, nst, /* bandwidth, pulsewidth, offset, ppm, # steps */
/* Sech/tanh inversion pulses automatically calculated by macro "rna_cal" */
/* and string parameter rna_stCshape calls them from your shapelib. */
rfst = 0.0, /* fine power for the rna_stCshape pulse, initialised */
dofa, /* dof shifted to 80 or 120ppm for ribose or aromatic spectra */
/* string parameter stCdec calls stud decoupling waveform from your shapelib.*/
studlvl, /* coarse power for STUD+ decoupling */
stdmf = getval("dmf80"), /* dmf for 80 ppm of STUD decoupling */
rf80 = getval("rf80"), /* rf in Hz for 80ppm STUD+ */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gt7 = getval("gt7"),
gt8 = getval("gt8"),
gt9 = getval("gt9"),
gzcal = getval("gzcal"),
grecov = getval("grecov"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl7 = getval("gzlvl7"), /* triax option */
gzlvl8 = getval("gzlvl8"),
gzlvl9 = getval("gzlvl9");
getstr("f1180",f1180);
getstr("mag_flg",mag_flg);
getstr("f2180",f2180);
getstr("RELAY",RELAY);
getstr("ribose",ribose);
getstr("aromatic",aromatic);
getstr("H2O_flg",H2O_flg);
getstr("sspul",sspul);
getstr("SHAPE",SHAPE);
getstr("STUD",STUD);
/* INITIALIZE VARIABLES */
/* maximum fine power for pwC pulses */
rfC = 4095.0;
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
/* 50ppm sech/tanh inversion */
rfst = (compC*4095.0*pwC*4000.0*sqrt((7.5*sfrq/600+3.85)/0.41));
rfst = (int) (rfst + 0.5);
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq");
bw = 50.0*ppm; pws = 0.001; ofs = 0.0; nst = 500.0;
stC50 = pbox_makeA("rna_stC50", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
if (dm3[B] == 'y') H2ofs = 3.2;
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
}
rfst = stC50.pwrf;
}
strcpy(rna_stCshape, "rna_stC50");
strcpy(rna_stCdec, "wurst80");
studlvl = pwClvl + 20.0*log10(compC*pwC*4.0*rf80);
studlvl = (int) (studlvl + 0.5);
/* RIBOSE spectrum only, centered on 80ppm. */
if (ribose[A]=='y')
dofa = dof - 30.0*dfrq;
/* AROMATIC spectrum only, centered on 120ppm */
else
dofa = dof + 10*dfrq;
/* CHECK VALIDITY OF PARAMETER RANGES */
if( dpwrf < 4095 )
{ printf("reset dpwrf=4095 and recalibrate C13 90 degree pulse");
psg_abort(1); }
if( pwC > (24.0e-6*600.0/sfrq) )
{ printf("Increase pwClvl so that pwC < 24*600/sfrq");
psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y' ))
{ printf("incorrect Dec1 decoupler flags! "); psg_abort(1);}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{ printf("incorrect Dec2 decoupler flags! "); psg_abort(1);}
if((dm3[A] == 'y' || dm3[C] == 'y' ))
{printf("incorrect dec1 decoupler flags! Should be 'nyn' or 'nnn' ");
psg_abort(1); }
if ((dm3[B] == 'y' && dpwr3 > 44 ))
{ printf("Deuterium decoupling power too high ! "); psg_abort(1);}
if( dpwr > 50 )
{ printf("don't fry the probe, dpwr too large! "); psg_abort(1);}
if( dpwr2 > 50 )
{ printf("don't fry the probe, dpwr2 too large! "); psg_abort(1); }
/* CHOICE OF PULSE SEQUENCE */
if ( ((ribose[A]=='y') && (aromatic[A]=='y')) )
{ text_error("Choose ONE of ribose='y' OR aromatic='y' ! ");
psg_abort(1); }
if ( ((aromatic[A]=='y') && (RELAY[A]=='y')) )
{ text_error("No RELAY with aromatic='y' ! ");
psg_abort(1); }
/* LOAD VARIABLES */
settable(t1, 2, phi1);
settable(t2, 4, phi2);
settable(t3, 16, phi3);
settable(t4, 2, phi4);
settable(t11,8, rec);
/* INITIALIZE VARIABLES */
/* Phase incrementation for hypercomplex data */
if ( phase1 == 2 ) /* Hypercomplex in t1 */
tsadd(t1,1,4);
if ( phase2 == 2 )
tsadd(t2,1,4);
/* calculate modification to phases based on current t1 values
to achieve States-TPPI acquisition */
if(ix == 1) d2_init = d2;
t1_counter = (int)((d2-d2_init)*sw1 + 0.5);
if(t1_counter % 2)
{
tsadd(t1,2,4);
tsadd(t11,2,4);
}
/* calculate modification to phases based on current t2 values
to achieve States-TPPI acquisition */
if(ix == 1) d3_init = d3;
t2_counter = (int)((d3-d3_init)*sw2 + 0.5);
if(t2_counter % 2)
{
tsadd(t2,2,4);
tsadd(t11,2,4);
}
/* set up so that get (90, -180) phase corrects in F1 if f1180 flag is y */
tau1 = d2;
if(f1180[A] == 'y')
{
tau1 += (1.0/(2.0*sw1));
}
if (tau1 < 1.0e-6) tau1 = 0.0;
tau1 = tau1/2.0;
/* set up so that get (90, -180) phase corrects in F2 if f2180 flag is y */
tau2 = d3;
if(f2180[A] == 'y')
{
tau2 += (1.0/(2.0*sw2));
}
if (tau2 < 1.0e-6) tau2 = 0.0;
tau2 = tau2/2.0;
if (ni > 1)
delta1 = (double)(t1_counter*(lambda - gt5 - 0.2e-3))/((double)(ni-1));
else delta1 = 0.0;
if (ni2 > 1)
delta2 = (double)(t2_counter*(tCC - 0.6e-3))/((double)(ni2-1));
else delta2 = 0.0;
initval(7.0, v1);
obsstepsize (45.0);
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obsoffset(tof);
decoffset(dofa);
dec2offset(dof2);
obspower(tpwr-12);
decpower(pwClvl);
decpwrf(rfC);
dec2power(pwNlvl);
decphase(zero);
dec2phase(zero);
if (sspul[0] == 'y')
{
rgpulse(200*pw, one, 10.0e-6, 0.0e-6);
rgpulse(200*pw, zero, 0.0e-6, 1.0e-6);
}
obspower(tpwr);
xmtrphase(v1);
txphase(t1);
if (dm3[B] == 'y') lk_sample();
delay(d1);
if (dm3[B] == 'y') lk_hold();
rcvroff();
decrgpulse(pwC, zero, rof1, rof1);
delay(rof1);
zgradpulse(gzlvl0,0.5e-3);
delay(grecov);
if(dm3[B] == 'y') /*optional 2H decoupling on */
{
dec3unblank();
dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank();
setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
}
status(B);
rgpulse(pw, t1, 1.0e-4, rof1);
xmtrphase(zero);
txphase(zero);
zgradpulse(gzlvl5,gt5);
/*
decpwrf(rfst);
delay(lambda - gt5 - rof1 - SAPS_DELAY - GRADIENT_DELAY - POWER_DELAY -
WFG2_START_DELAY - 0.5e-3 + 70.0e-6 + tau1);
decshaped_pulse(rna_stCshape, 1.0e-3, zero, 0.0, 0.0);
delay(tau1 - delta1);
rgpulse(2.0*pw, zero, 0.0, rof1);
txphase(one);
decpwrf(rfC);
zgradpulse(gzlvl5,gt5);
delay(lambda - delta1 - gt5 - rof1 - GRADIENT_DELAY - POWER_DELAY - 0.5e-3 + 70.0e-6);
*/
delay(lambda - gt5 - rof1 - SAPS_DELAY - GRADIENT_DELAY + tau1);
decrgpulse(2*pwC, zero, 0.0, 0.0);
delay(tau1 - delta1);
rgpulse(2.0*pw, zero, 0.0, rof1);
txphase(one);
zgradpulse(gzlvl5,gt5);
delay(lambda - delta1 - gt5 - rof1 - GRADIENT_DELAY);
rgpulse(pw, one, 0.0, rof1);
decphase(t2);
txphase(zero);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl3,gt3);
else
zgradpulse(gzlvl3,gt3);
delay(grecov);
decrgpulse(pwC, t2, rof1, 0.0);
decphase(zero);
delay(tau2);
dec2rgpulse(2.0*pwN,zero,0.0,0.0);
delay(tCH - 2*pwN);
rgpulse(2.0*pw, zero, 0.0, 0.0);
decphase(t3);
delay(tCC - tCH + tau2 - delta2 - 2.0*pw);
decrgpulse(2.0*pwC, t3, 0.0, 0.0);
decphase(t4);
delay(tCC - delta2);
decrgpulse(pwC, t4, 0.0, rof1);
txphase(zero);
decphase(zero);
if(RELAY[A] == 'y')
{
zgradpulse(gzlvl4, gt4);
delay(tCC - gt4 - GRADIENT_DELAY - pwC);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl4, gt4);
delay(tCC - gt4 - GRADIENT_DELAY - pwC);
decrgpulse(pwC, zero, 0.0, 0.0);
}
zgradpulse(gzlvl4,gt4);
delay(tCC - gt4);
decrgpulse(2.0*pwC, zero, 0.0, rof1);
if (H2O_flg[A] == 'y')
{
delay(tCC - gt4 - grecov - POWER_DELAY);
zgradpulse(gzlvl4,gt4);
txphase(one);
decphase(one);
delay(grecov);
decrgpulse(pwC, one, 0.0, rof1);
rgpulse(900*pw, one, 0.0, rof1);
txphase(zero);
rgpulse(500*pw, zero, rof1, rof1);
decphase(one);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl7,gt7);
else
zgradpulse(gzlvl7,gt7);
delay(200.0e-6);
simpulse(pw, pwC, zero, one, 0.0, rof1);
decphase(zero);
zgradpulse(gzlvl4,gt4);
delay(tCH - gt4);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, rof1);
zgradpulse(gzlvl4,gt4);
delay(tCH - gt4);
}
else
{
delay(tCC - tCH - 2.0*pw - POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, rof1);
zgradpulse(gzlvl4,gt4);
delay(tCH - gt4 - rof1);
}
decrgpulse(pwC, zero, 0.0, rof1);
txphase(zero);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl8,gt8);
else
zgradpulse(gzlvl8,gt8);
delay(grecov);
if(dm3[B] == 'y') /*optional 2H decoupling off */
{
dec3rgpulse(1/dmf3, three, 0.0, 0.0);
dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3);
dec3blank();
}
rgpulse(pw, zero, 0.0, rof1);
if (SHAPE[A] =='y')
{
decpwrf(rfst);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl9,gt9);
else
zgradpulse(gzlvl9,gt9);
delay(lambda - gt9 - GRADIENT_DELAY - POWER_DELAY - WFG2_START_DELAY - 0.5e-3 + 70.0e-6);
simshaped_pulse("",rna_stCshape,2*pw, 1.0e-3, zero, zero, 0.0, rof1);
decphase(zero);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl9,gt9);
else
zgradpulse(gzlvl9,gt9);
decpwrf(rfC);
if (STUD[A]=='y') decpower(studlvl); else decpower(dpwr);
delay(lambda - gt9 -rof1 -0.5*pw - 2*POWER_DELAY - GRADIENT_DELAY - 0.5e-3 + 70.0e-6);
}
else
{
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl9,gt9);
else
zgradpulse(gzlvl9,gt9);
delay(lambda - gt9 - GRADIENT_DELAY);
simpulse(2*pw, 2*pwC, zero, zero, 0.0, rof1);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl9,gt9);
else
zgradpulse(gzlvl9,gt9);
if (STUD[A]=='y') decpower(studlvl); else decpower(dpwr);
delay(lambda - gt9 -rof1 -0.5*pw - POWER_DELAY - GRADIENT_DELAY);
}
rgpulse(pw, zero, rof1, rof2);
rcvron();
if (dm3[B] == 'y') lk_sample();
setreceiver(t11);
if ((STUD[A]=='y') && (dm[C] == 'y'))
{
decunblank();
decon();
decprgon(rna_stCdec,1/stdmf, 1.0);
startacq(alfa);
acquire(np, 1.0/sw);
decprgoff();
decoff();
decblank();
}
else
status(C);
setreceiver(t11);
}
void pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
imino[MAXSTR], amino[MAXSTR],
mag_flg[MAXSTR], /*magic-angle coherence transfer gradients */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
C13refoc[MAXSTR], /* C13 sech/tanh pulse in middle of t1*/
NH2only[MAXSTR]; /* spectrum of only NH2 groups */
int icosel, /* used to get n and p type */
t1_counter, /* used for states tppi in t1 */
t2_counter, /* used for states tppi in t2 */
ni2 = getval("ni2");
double tau1, /* t1 delay */
mix = getval("mix"), /* NOESY mix time */
tau2, /* t2 delay */
lambda = 0.94/(4.0*getval("JNH")), /* 1/4J H1 evolution delay */
tNH = 1.0/(4.0*getval("JNH")), /* 1/4J N15 evolution delay */
/* the sech/tanh pulse is automatically calculated by the macro "proteincal", */ /* and is called directly from your shapelib. */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rf0, /* maximum fine power when using pwC pulses */
rfst, /* fine power for the stCall pulse */
compH = getval("compH"), /* adjustment for H1 amplifier compression */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs, /* power for the pwHs ("H2Osinc") pulse */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
gzcal=getval("gzcal"),
gt1 = getval("gt1"), /* coherence pathway gradients */
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl6 = getval("gzlvl6"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5");
getstr("f1180",f1180);
getstr("imino",imino); getstr("amino",amino);
getstr("mag_flg",mag_flg);
getstr("f2180",f2180);
getstr("C13refoc",C13refoc);
getstr("NH2only",NH2only);
/* LOAD PHASE TABLE */
settable(t1,2,phi1);
settable(t3,4,phi3);
settable(t9,16,phi9);
settable(t10,1,phi10);
settable(t11,8,rec);
/* INITIALIZE VARIABLES */
/* maximum fine power for pwC pulses (and initialize rfst) */
rf0 = 4095.0; rfst=0.0;
/* 180 degree adiabatic C13 pulse from 0 to 200 ppm */
if (C13refoc[A]=='y')
{rfst = (compC*4095.0*pwC*4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35));
rfst = (int) (rfst + 0.5);
if ( 1.0/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35)) < pwC )
{ text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35))) ); psg_abort(1); }}
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/((compH*pw)*1.69)); /* needs 1.69 times more */
tpwrs = (int) (tpwrs); /* power than a square pulse */
/* CHECK VALIDITY OF PARAMETER RANGES */
if ( (mix - gt4 - gt5) < 0.0 )
{ text_error("mix is too small. Make mix equal to %f or more or reduce gt4+gt5.\n",(gt4 + gt5));
psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ))
{ text_error("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y'))
{ text_error("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1); }
if( dpwr2 > 50 )
{ text_error("don't fry the probe, DPWR2 too large! "); psg_abort(1); }
if( pw > 20.0e-6 )
{ text_error("dont fry the probe, pw too high ! "); psg_abort(1); }
if( pwN > 100.0e-6 )
{ text_error("dont fry the probe, pwN too high ! "); psg_abort(1); }
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2)
tsadd(t1,1,4);
if (phase2 == 1)
{ tsadd(t10,2,4); icosel = 1; }
else icosel = -1;
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1/2.0;
/* Set up f2180 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t1,2,4); tsadd(t11,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t3,2,4); tsadd(t11,2,4); }
/* Correct inverted signals for NH2 only spectra */
if (NH2only[A]=='y')
{ tsadd(t3,2,4); }
if ( ((imino[A]=='y') && (amino[A]=='y')) )
{
printf(" Choose ONE of imino='y' OR amino='y' ");
psg_abort(1);
}
if ( ((imino[A]=='y') && (NH2only[A]=='y')) )
{
printf(" NH2only='y' only for amino='y'! ");
psg_abort(1);
}
/* BEGIN PULSE SEQUENCE */
status(A);
obspower(tpwr);
decpower(pwClvl);
dec2power(pwNlvl);
if (imino[A] == 'y')
dec2offset(dof2 - 45*dfrq2);
if (amino[A] == 'y')
dec2offset(dof2 - 115*dfrq2);
decpwrf(rf0);
txphase(zero);
dec2phase(zero);
delay(d1);
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
txphase(t1);
decphase(zero);
dec2phase(zero);
initval(135.0,v1);
obsstepsize(1.0);
xmtrphase(v1);
delay(5.0e-4);
rcvroff();
rgpulse(pw, t1, 50.0e-6, 0.0); /* 1H pulse excitation */
xmtrphase(zero); /* SAPS_DELAY */
txphase(zero);
if (C13refoc[A]=='y')
{decpower(pwClvl-3.0); dec2power(pwNlvl-3.0);}
if (tau1 > (2.0*GRADIENT_DELAY + pwN*1.4 + 0.64*pw + 5.0*SAPS_DELAY))
{
if (C13refoc[A]=='y')
{
zgradpulse(gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - 1.4*pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - 1.4*pwN - 0.64*pw) - SAPS_DELAY);
sim3pulse(0.0, 2.0*pwC*1.4, 2.0*pwN*1.4, zero, zero, zero, 0.0, 0.0);
zgradpulse(-1.0*gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - 1.4*pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - 1.4*pwN - 0.64*pw));
}
else
{
zgradpulse(gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) - SAPS_DELAY);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
zgradpulse(-1.0*gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
}
}
else if (tau1 > (0.64*pw + 0.5*SAPS_DELAY))
delay(2.0*tau1 - 2.0*0.64*pw - SAPS_DELAY );
rgpulse(pw, zero, 0.0, 0.0);
if (C13refoc[A]=='y')
{decpower(pwClvl); dec2power(pwNlvl);}
delay(mix - gt4 - gt5 -400.0e-6);
zgradpulse(gzlvl4, gt4);
dec2rgpulse(pwN, zero, 200.0e-6, 0.0);
zgradpulse(gzlvl5, gt5);
rgpulse(pw, zero, 200.0e-6,0.0); /* HSQC begins */
dec2phase(zero);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
txphase(one);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
rgpulse(pw, one, 0.0, 0.0);
txphase(two);
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, two, 5.0e-4, 0.0);
obspower(tpwr);
zgradpulse(gzlvl3, gt3);
dec2phase(t3);
decpwrf(rfst);
delay(2.0e-4);
dec2rgpulse(pwN, t3, 0.0, 0.0);
decphase(zero);
/* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */
txphase(zero);
dec2phase(t9);
if (NH2only[A]=='y')
{
delay(tau2);
/* optional sech/tanh pulse in middle of t2 */
if (C13refoc[A]=='y') /* WFG_START_DELAY */
{decshaped_pulse("stC200", 1.0e-3, zero, 0.0, 0.0);
delay(tNH - 1.0e-3 - WFG_START_DELAY - 2.0*pw);}
else
{delay(tNH - 2.0*pw);}
rgpulse(2.0*pw, zero, 0.0, 0.0);
if (tNH < gt1 + 1.99e-4) delay(gt1 + 1.99e-4 - tNH);
delay(tau2);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if (mag_flg[A] == 'y')
{
magradpulse(gzcal*gzlvl1, gt1);
}
else
{
zgradpulse(gzlvl1, gt1);
}
dec2phase(t10);
if (tNH > gt1 + 1.99e-4) delay(tNH - gt1 - 2.0*GRADIENT_DELAY);
else delay(1.99e-4 - 2.0*GRADIENT_DELAY);
}
else
{
if ( (C13refoc[A]=='y') && (tau2 > 0.5e-3 + WFG2_START_DELAY) )
{delay(tau2 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */
simshaped_pulse("", "stC200", 2.0*pw, 1.0e-3, zero, zero, 0.0, 0.0);
delay(tau2 - 0.5e-3);
delay(gt1 + 2.0e-4);}
else
{delay(tau2);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(gt1 + 2.0e-4 - 2.0*pw);
delay(tau2);}
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if (mag_flg[A] == 'y')
{
magradpulse(gzcal*gzlvl1, gt1);
}
else
{
zgradpulse(gzlvl1, gt1);
}
dec2phase(t10);
delay(2.0e-4 - 2.0*GRADIENT_DELAY);
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
sim3pulse(pw, 0.0, pwN, zero, zero, t10, 0.0, 0.0);
dec2phase(zero);
zgradpulse(gzlvl5, gt5);
delay(lambda - 1.5*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
txphase(one);
dec2phase(one);
delay(lambda - 1.5*pwN - gt5);
sim3pulse(pw, 0.0, pwN, one, zero, one, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(1.5*gzlvl5, gt5);
delay(lambda - 1.5*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(1.5*gzlvl5, gt5);
delay(lambda - pwN - 0.5*pw - gt5);
rgpulse(pw, zero, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4 - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, rof1);
dec2power(dpwr2); /* POWER_DELAY */
if (mag_flg[A] == 'y')
{
magradpulse(icosel*gzcal*gzlvl2, gt1/10.0);
}
else
{
zgradpulse(icosel*gzlvl2, gt1/10.0);
}
rcvron();
statusdelay(C,1.0e-4-rof1);
setreceiver(t11);
}
pulsesequence()
{
/* DECLARE VARIABLES */
char
f1180[MAXSTR],satmode[MAXSTR],abfilter[MAXSTR];
int phase,t1_counter,icosel,ni,first_FID;
double /* DELAYS */
tauhn,
taunco,
tau1, /* t1/2 */
/* COUPLINGS */
jhn = getval("jhn"),
jnco = getval("jnco"),
/* PULSES */
pw180offca = getval("pw180offca"), /* PW180 for off-res ca nucleus @ rf180offca */
pw90onco, /* PW90 for on-res co nucleus @ rf90onco */
pw180onco, /* PW180 for on-res co nucleus @ rf90onco */
pwN = getval("pwN"), /* PW90 for N-nuc */
pwC = getval("pwC"), /* PW90 for C-nuc */
pwHs = getval("pwHs"), /* pw for water selective pulse */
/* POWER LEVELS */
satpwr = getval("satpwr"), /* low power level for presat */
pwClvl = getval("pwClvl"), /* power level for C hard pulses */
pwNlvl = getval("pwNlvl"), /* power level for N hard pulses */
rf90onco, /* power level for CO 90 pulses */
rf180onco, /* power level for CO 180 pulses */
rf180offca, /* power level for off-res Ca 180 pulses */
compH = getval("compH"), /* adjustment for C13 amplifier compression */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
/* CONSTANTS */
sw1 = getval("sw1"),
dof = getval("dof"),
kappa,
dofca,
tpwrsf_d = getval("tpwrsf_d"), /* fine power adustment for first soft pulse*/
tpwrsf_u = getval("tpwrsf_u"), /* fine power adustment for first soft pulse*/
tpwrs, /* power for the pwHs ("H2Osinc") pulse */
/* GRADIENT DELAYS AND LEVES */
gstab = getval("gstab"),
gt0 = getval("gt0"), /* gradient time */
gt1 = getval("gt1"), /* gradient time */
gt3 = getval("gt3"),
gt5 = getval("gt5"),
gzlvl0 = getval("gzlvl0"), /* level of gradient */
gzlvl1 = getval("gzlvl1"), /* level of gradient */
gzlvl2 = getval("gzlvl2"),
gzlvl3 = getval("gzlvl3"),
gzlvl5 = getval("gzlvl5");
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/
tpwrs = (int) (tpwrs); /*power than a square pulse */
/* 180 degree pulse on Ca, null at CO 118ppm away */
rf180offca = (compC*4095.0*pwC*2.0)/pw180offca;
rf180offca = (int) (rf180offca + 0.5);
/* LOAD VARIABLES */
ni = getval("ni");
phase = (int) (getval("phase") + 0.5);
getstr("satmode",satmode);
getstr("f1180",f1180);
getstr("abfilter",abfilter);
/* check validity of parameter range */
if (dm[A] == 'y')
{
printf("incorrect Dec1 decoupler flags! ");
psg_abort(1);
}
if (dm2[A] == 'y')
{
printf("incorrect Dec2 decoupler flags! ");
psg_abort(1);
}
if ( satpwr > 8 )
{
printf("satpwr too large !!! ");
psg_abort(1);
}
if ( dpwr > 50 )
{
printf("don't fry the probe, dpwr too large! ");
psg_abort(1);
}
if ( dpwr2 > 50 )
{
printf("don't fry the probe, dpwr2 too large! ");
psg_abort(1);
}
/* LOAD VARIABLES */
settable(t1, 2, phi1);
settable(t2, 1, phi2);
settable(t3, 1, phi3);
settable(t4, 1, phi4);
settable(t5, 4, phi5);
settable(t7, 4, phi7);
/* INITIALIZE VARIABLES AND POWER LEVELS FOR PULSES */
tauhn = 1/(4.0*95.0); /* initialize */
taunco = 1/(4.0*15.0); /* initialize */
tauhn = ((jhn != 0.0) ? 1/(4*(jhn)) : 2.25e-3);
taunco = ((jnco !=0.0) ? 1/(4*(jnco)) : 16.6e-3);
kappa=(gt1 +gstab + (4.0/PI)*pwN + WFG_START_DELAY + pw180offca)/(0.5*ni/sw1)-0.001;
if (kappa > 1.0)
{
kappa=1.0-0.01;
}
if (ix == 1)
printf("semi-constant-time factor %4.6f\n",kappa);
dofca = dof - 118.0*dfrq;
if((getval("arraydim") < 1.5) || (ix==1))
first_FID = 1;
else
first_FID = 0;
/* 90 degree pulse on CO, null at Ca 118ppm away */
pw90onco = sqrt(15.0)/(4.0*118.0*dfrq);
rf90onco = (compC*4095.0*pwC)/pw90onco;
rf90onco = (int) (rf90onco + 0.5);
if(rf90onco > 4095.0)
{
if(first_FID)
printf("insufficient power for pw90onco -> rf90onco (%.0f)\n", rf90onco);
rf90onco = 4095.0;
pw90onco = pwC;
}
/* 180 degree pulse on CO, null at Ca 118ppm away */
pw180onco = sqrt(3.0)/(2.0*118.0*dfrq);
rf180onco = (compC*4095.0*pwC*2.0)/pw180onco;
rf180onco = (int) (rf180onco + 0.5);
if(rf180onco > 4095.0)
{
if(first_FID)
printf("insufficient power for pw180onco -> rf180onco (%.0f)\n", rf180onco);
rf180onco = 4095.0;
pw180onco = pwC*2.0;
}
pw180offca = pw180onco; rf180offca = rf180onco;
/* Phase incrementation for hypercomplex data */
if (phase == 1) /* Hypercomplex in t2 */
{
icosel = 1;
tsadd(t2, 2, 4);
tsadd(t3, 2, 4);
}
else icosel = -1;
/* calculate modification to phases based on current t1 values
to achieve States-TPPI acquisition */
if(ix == 1)
d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5);
if(t1_counter %2)
{
tsadd(t1, 2, 4);
tsadd(t7, 2, 4);
}
/* set up so that get (-90,180) phase corrects in F1 if f1180 flag is y */
tau1 = d2;
if (f1180[A] == 'y') tau1 += ( 1.0/(2.0*sw1));
tau1 = tau1/2.0;
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obspower(satpwr); /* Set power for presaturation */
decpower(pwClvl); /* Set decoupler1 power to pwClvl */
decpwrf(rf180onco);
dec2power(pwNlvl); /* Set decoupler2 power to pwNlvl */
obsoffset(tof);
decoffset(dof);
dec2offset(dof2);
/* Presaturation Period */
if (satmode[0] == 'y')
{
rgpulse(d1,zero,rof1,rof1);
obspower(tpwr); /* Set power for hard pulses */
}
else
{
obspower(tpwr); /* Set power for hard pulses */
delay(d1);
}
if (tpwrsf_d<4095.0) tpwrs=tpwrs+6.0; /* allow for fine power control via tpwrsf_d */
rcvroff();
dec2phase(zero);
obspwrf(tpwrsf_d); obspower(tpwrs);
shaped_pulse("H2Osinc_d", pwHs, one, rof1, rof1);
obspower(tpwr); obspwrf(4095.0);
rgpulse(pw,zero,rof1,0.0);
zgradpulse(gzlvl0,gt0);
delay(gstab);
delay(tauhn - gt0 - gstab); /* delay for 1/4JHN coupling */
sim3pulse(2.0*pw,0.0,2.0*pwN,zero,zero,zero,rof1,rof1);
delay(tauhn - gt0 - gstab); /* delay for 1/4JHN coupling */
zgradpulse(gzlvl0,gt0);
delay(gstab -rof1);
dec2phase(zero);
rgpulse(pw,three,rof1,0.0);
zgradpulse(gzlvl3,gt3);
delay(gstab);
dec2rgpulse(pwN,zero,0.0,0.0);
if (abfilter[0] == 'b')
{
zgradpulse(gzlvl5*1.2,gt5);
delay(gstab);
delay(0.5*taunco - gt5 - gstab); /* 1/8J(NCO) */
sim3pulse(0.0*pw,0.0*pw180onco,0.0,zero,zero,zero,rof1,rof1);
delay(0.5*taunco - gt5 - gstab); /* 1/8J(NCO) */
zgradpulse(gzlvl5*1.2,gt5);
dec2phase(t4);
delay(gstab);
sim3pulse(0.0,pw180onco,2.0*pwN,zero,zero,t4,rof1,rof1);
zgradpulse(gzlvl5*1.2,gt5);
delay(gstab);
delay(0.5*taunco - gt5 - gstab); /* 1/8J(NCO) */
sim3pulse(0.0*pw,0.0*pw180onco,0.0,zero,zero,zero,rof1,rof1);
delay(0.5*taunco - gt5 - gstab - POWER_DELAY); /* 1/8J(NCO) */
decpwrf(rf180offca);
zgradpulse(gzlvl5*1.2,gt5);
delay(gstab);
dec2phase(one);
dec2rgpulse(pwN,one,0.0,0.0); /* purge for 15N */
}
if (abfilter[0] == 'a')
{
zgradpulse(gzlvl5*1.2,gt5);
delay(gstab);
delay(0.5*taunco - gt5 - gstab - 0.5*pw180onco); /* 1/8J(NCO) */
sim3pulse(0.0*pw,pw180onco,0.0,zero,zero,zero,rof1,rof1); /* 180 CO */
delay(0.5*taunco - gt5 - gstab - 0.5*pw180onco); /* 1/8J(NCO) */
zgradpulse(gzlvl5*1.2,gt5);
dec2phase(t4);
delay(gstab);
sim3pulse(0.0,0.0,2.0*pwN,zero,zero,t4,rof1,rof1); /* 180 15N */
zgradpulse(gzlvl5*1.2,gt5);
delay(gstab);
delay(0.5*taunco - gt5 - gstab - 0.5*pw180onco); /* 1/8J(NCO) */
sim3pulse(0.0*pw,pw180onco,0.0,zero,zero,zero,rof1,rof1); /* 180 CO */
delay(0.5*taunco - gt5 - gstab - 0.5*pw180onco - POWER_DELAY); /* 1/8J(NCO) */
decpwrf(rf180offca);
zgradpulse(gzlvl5*1.2,gt5);
delay(gstab);
decphase(t5);
dec2phase(zero);
dec2rgpulse(pwN,zero,0.0,0.0); /* purge for 15N */
}
zgradpulse(gzlvl3*1.3,gt3);
delay(gstab);
dec2rgpulse(pwN,t1,0.0,0.0); /* read for 15N */
delay(tau1);
decshaped_pulse("offC3",pw180offca,t5,0.0,0.0);
delay((1-kappa)*tau1);
zgradpulse(gzlvl1,gt1);
delay(gstab);
dec2phase(zero);
dec2rgpulse(2.0*pwN,zero,0.0,0.0);
delay(gt1 + gstab + (4.0/PI)*pwN + WFG_START_DELAY + pw180offca - kappa*tau1);
sim3pulse(pw,0.0,0.0,t2,zero,zero,rof1,rof1); /* Pulse for 1H */
zgradpulse(gzlvl5,gt5);
delay(gstab);
delay(tauhn - gt5 - gstab); /* delay=1/4J (NH) */
sim3pulse(2.0*pw,0.0,2.0*pwN,zero,zero,zero,rof1,rof1);
txphase(zero);
dec2phase(zero);
delay(tauhn - gt5 - gstab); /* 1/4J (NH) */
zgradpulse(gzlvl5,gt5);
delay(gstab);
txphase(one);
sim3pulse(pw,0.0,pwN,one,zero,zero,rof1,rof1); /* 90 for 1H and 15N */
obspower(tpwrs); obspwrf(tpwrsf_u);
shaped_pulse("H2Osinc_u", pwHs, t2, rof1, 0.0);
obspower(tpwr); obspwrf(4095.0);
dec2phase(zero);
zgradpulse(gzlvl5*0.8,gt5);
delay(gstab);
delay(tauhn -gt5 -gstab -2.0*POWER_DELAY -pwHs -WFG_START_DELAY); /* delay=1/4J (NH) */
sim3pulse(2.0*pw,0.0,2.0*pwN,zero,zero,zero,rof1,rof1);
txphase(zero);
dec2phase(t3);
delay(tauhn - gt5 - gstab - 2.0*POWER_DELAY); /* 1/4J (NH) */
zgradpulse(gzlvl5*0.8,gt5);
delay(gstab);
dec2rgpulse(pwN,t3,0.0,0.0);
decpower(dpwr);
dec2power(dpwr2);
delay((gt1/10.0) + gstab - 2.0*POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, 0.0);
zgradpulse(gzlvl2*icosel,gt1*0.1);
delay(gstab);
/* acquire data */
setreceiver(t7);
}
void pulsesequence()
{
char codec[MAXSTR], codecseq[MAXSTR];
int icosel, t1_counter;
double d2_init = 0.0,
rf0 = 4095, rf200, pw200,
copwr, codmf, cores, copwrf,
tpwrs,
pwHs = getval("pwHs"),
compH = getval("compH"),
pwClvl = getval("pwClvl"),
pwC = getval("pwC"),
compC = getval("compC"),
pwNlvl = getval("pwNlvl"),
pwN = getval("pwN"),
sw1 = getval("sw1"),
swH = getval("swH"),
swC = getval("swC"),
swN = getval("swN"),
swTilt,
angle_H = getval("angle_H"),
angle_C = getval("angle_C"),
angle_N,
cos_H,
cos_C,
cos_N,
mix = getval("mix"),
tauCH = getval("tauCH"), /* 1/4JCH */
tauNH = getval("tauNH"), /* 1/4JNH */
tau1, tau2, tau3,
tofali =getval("tofali"), /* aliphatic protons offset */
dofcaco =getval("dofcaco"), /* offset for caco decoupling, ~120 ppm */
dof = getval("dof"),
gstab = getval("gstab"),
gt0 = getval("gt0"), gzlvl0 = getval("gzlvl0"),
gt1 = getval("gt1"), gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt3 = getval("gt3"), gzlvl3 = getval("gzlvl3"),
gt4 = getval("gt4"), gzlvl4 = getval("gzlvl4"),
gt5 = getval("gt5"), gzlvl5 = getval("gzlvl5"),
gt6 = getval("gt6"), gzlvl6 = getval("gzlvl6"),
gt7 = getval("gt7"), gzlvl7 = getval("gzlvl7"),
gt8 = getval("gt8"), gzlvl8 = getval("gzlvl8"),
gt9 = getval("gt9"), gzlvl9 = getval("gzlvl9");
/* LOAD VARIABLES */
copwr = getval("copwr"); copwrf = getval("copwrf");
codmf = getval("codmf"); cores = getval("cores");
getstr("codecseq", codecseq); getstr("codec", codec);
/* Load phase cycling variables */
settable(t1, 4, phi1); settable(t2, 2, phi2); settable(t3, 1, phi3);
settable(t4, 8, phi4); settable(t5, 1, phi5); settable(t14, 2, phi14);
settable(t11, 8, rec);
angle_N=0.0; cos_N=0.0;
/* activate auto-calibration flags */
setautocal();
if (autocal[0] == 'n')
{
/* 180 degree adiabatic C13 pulse from 0 to 200 ppm */
pw200 = getval("pw200");
rf200 = (compC*4095.0*pwC*4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35));
rf200 = (int) (rf200 + 0.5);
if (1.0/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35)) < pwC )
{ text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35))) );
psg_abort(1); }
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
strcpy(codecseq,"Pdec_154p");
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq");
bw = 200.0*ppm; pws = 0.001; ofs = 0.0; nst = 1000;
/* 1 ms long pulse, nst: number of steps */
stC200 = pbox_makeA("stC200", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
bw=20.0*ppm; ofs=154*ppm;
Pdec_154p = pbox_Dsh("Pdec_154p", "WURST2", bw, ofs, compC*pwC, pwClvl);
}
rf200 = stC200.pwrf; pw200 = stC200.pw;
}
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69));
tpwrs = (int)(tpwrs+0.5);
/* check validity of parameter range */
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y'))
{ printf("incorrect Dec1 decoupler flags! "); psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y'))
{ printf("incorrect Dec2 decoupler flags! "); psg_abort(1); }
if ((dpwr > 48) || (dpwr2 > 48))
{ printf("don't fry the probe, dpwr too high! "); psg_abort(1); }
/* set up angles for PR42 experiments */
/* sw1 is used as symbolic index */
if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); }
if (angle_H < 0 || angle_C < 0 || angle_H > 90 || angle_C > 90 )
{ printf("angles must be set between 0 and 90 degree.\n"); psg_abort(1); }
cos_H = cos (PI*angle_H/180); cos_C = cos (PI*angle_C/180);
if ( (cos_H*cos_H + cos_C*cos_C) > 1.0) { printf ("Impossible angle combinations.\n"); psg_abort(1); }
else { cos_N = sqrt(1 - (cos_H*cos_H + cos_C*cos_C) ); angle_N = acos(cos_N)*180/PI; }
if (ix == 1) d2_init = d2;
t1_counter = (int)((d2-d2_init)*sw1 + 0.5);
if(t1_counter % 2) { tsadd(t3,2,4); tsadd(t11,2,4); }
swTilt = swH*cos_H + swC*cos_C + swN*cos_N;
if (phase1 == 1) {;} /* CC */
else if (phase1 == 2) { tsadd(t1, 1, 4); } /* SC */
else if (phase1 == 3) { tsadd(t2, 1, 4); tsadd(t14,1,4); } /* CS */
else if (phase1 == 4) { tsadd(t1, 1, 4); tsadd(t2,1,4); tsadd(t14,1,4); } /* SS */
if ( phase2 == 1 ) { tsadd(t5,2,4); icosel = 1; }
else icosel = -1;
tau1 = 1.0 * t1_counter * cos_H / swTilt;
tau2 = 1.0 * t1_counter * cos_C / swTilt;
tau3 = 1.0 * t1_counter * cos_N / swTilt;
tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 =tau3/2.0;
if (ix ==1 )
{
printf ("Current Spectral Width:\t\t%5.2f\n", swTilt);
printf ("Angle_H: %5.2f \n", angle_H);
printf ("Angle_C: %5.2f \n", angle_C);
printf ("Angle_N: %5.2f \n", angle_N);
printf ("\n\n\n\n\n");
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
delay(d1);
rcvroff();
obsoffset(tofali); obspower(tpwr); obspwrf(4095.0);
decoffset(dof); decpower(pwClvl); decpwrf(rf0);
dec2offset(dof2); dec2power(pwNlvl); dec2pwrf(4095.0);
if (gt0 > 0.2e-6)
{
decrgpulse(pwC,zero,10.0e-6,0.0);
dec2rgpulse(pwN,zero,2.0e-6,2.0e-6);
zgradpulse(gzlvl0,gt0);
delay(gstab);
}
txphase(t1); decphase(t2); dec2phase(zero);
status(B);
rgpulse(pw,t1,4.0e-6,2.0e-6);
zgradpulse(gzlvl3,gt3);
delay(2.0*tauCH - gt3 - 2.0*GRADIENT_DELAY -4.0e-6);
decrgpulse(pwC,t2,2.0e-6,2.0e-6);
decphase(zero);
/*======= Start of c13 evolution ==========*/
if ( ((tau2 -PRG_START_DELAY - POWER_DELAY -pwN - 2.0*pwC/PI -2.0e-6)> 0)
&& ((tau2 -PRG_STOP_DELAY - POWER_DELAY - pwN - 2.0*pwC/PI -2.0e-6)>0)
&& (codec[A] == 'y') )
{
decpower(copwr); decpwrf(copwrf);
decprgon(codecseq,1/codmf,cores);
decon();
delay(tau2 -PRG_START_DELAY - POWER_DELAY -pwN - 2.0*pwC/PI -2.0e-6);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, t1, zero, zero, 0.0, 0.0);
delay(tau2 -PRG_STOP_DELAY - POWER_DELAY - pwN - 2.0*pwC/PI -2.0e-6);
decoff();
decprgoff();
}
else if ( (tau2 -pwN - 2.0*pwC/PI -2.0e-6) > 0)
{
delay(tau2 -pwN - 2.0*pwC/PI -2.0e-6);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, t1, zero, zero, 0.0, 0.0);
delay(tau2 -pwN - 2.0*pwC/PI -2.0e-6);
}
else
{
delay(2.0*tau2);
decphase(t14);
delay(4.0e-6);
sim3pulse(2.0*pw, 2.0*pwC, 2.0*pwN, t1, t14, zero, 0.0, 0.0);
delay(4.0e-6);
}
decpower(pwClvl);
decpwrf(rf0);
decphase(zero);
/*======= End of c13 evolution ==========*/
decrgpulse(pwC,zero, 2.0e-6,2.0e-6);
txphase(zero);
delay(2.0*tauCH + tau1 - gt3 - 4.0*pwC
- gstab -4.0e-6 - 2.0*GRADIENT_DELAY);
zgradpulse(gzlvl3,gt3);
delay(gstab);
decrgpulse(pwC,zero,0.0, 0.0);
decphase(one);
decrgpulse(2.0*pwC, one, 0.2e-6, 0.0);
decphase(zero);
decrgpulse(pwC, zero, 0.2e-6, 0.0);
delay(tau1);
rgpulse(pw,zero,2.0e-6,0.0);
/* ===========Beginning of NOE transfer ======= */
delay(mix - gt4 - gt5 - pwN -pwC - 2.0*gstab);
obsoffset(tof);
zgradpulse(gzlvl4,gt4);
delay(gstab);
decrgpulse(pwC, zero, 2.0e-6, 2.0e-6);
dec2rgpulse(pwN, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl5,gt5);
delay(gstab);
/* H2O relaxes back to +z */
/* =========== End of NOE transfer ======= */
rgpulse(pw, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl6,gt6);
delay(tauNH - gt6 - 4.0e-6 - 2.0*GRADIENT_DELAY);
sim3pulse(2.0*pw, 0.0, 2*pwN, zero, zero, zero, 2.0e-6, 2.0e-6);
delay(tauNH - gt6 - gstab -4.0e-6 - 2.0*GRADIENT_DELAY);
zgradpulse(gzlvl6,gt6);
txphase(one);
delay(gstab);
rgpulse(pw,one,2.0e-6,2.0e-6);
txphase(two);
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, two, 2.0e-6, 2.0e-6);
obspower(tpwr);
zgradpulse(gzlvl7,gt7);
dec2phase(t3);
decoffset(dofcaco); /* offset on 120ppm for CaCO decoupling */
decpwrf(rf200); /* fine power for stC200 */
delay(gstab);
dec2rgpulse(pwN,t3,2.0e-6,2.0e-6);
dec2phase(t4);
delay(tau3);
rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6);
decshaped_pulse("stC200", 1.0e-3, zero, 2.0e-6, 2.0e-6);
delay(tau3);
delay(gt1 +gstab +8.0e-6 - 1.0e-3 - 2.0*pw);
dec2rgpulse(2.0*pwN, t4, 2.0e-6, 2.0e-6);
dec2phase(t5);
zgradpulse(gzlvl1, gt1);
delay(gstab + WFG_START_DELAY + WFG_STOP_DELAY - 2.0*GRADIENT_DELAY);
sim3pulse(pw, 0.0, pwN, zero, zero, t5, 2.0e-6, 2.0e-6);
dec2phase(zero);
zgradpulse(gzlvl8, gt8);
delay(tauNH - gt8 - 2.0*GRADIENT_DELAY -4.0e-6);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6);
delay(tauNH - gt8 - gstab -4.0e-6 - 2.0*GRADIENT_DELAY);
zgradpulse(gzlvl8, gt8);
txphase(one); dec2phase(one);
delay(gstab);
sim3pulse(pw, 0.0, pwN, one, zero, one, 2.0e-6, 2.0e-6);
txphase(zero); dec2phase(zero);
zgradpulse(gzlvl9, gt9);
delay(tauNH - gt9 - 2.0*GRADIENT_DELAY -4.0e-6);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6);
delay(tauNH - gt9 - 2.0*GRADIENT_DELAY -gstab -4.0e-6);
zgradpulse(gzlvl9, gt9);
delay(gstab);
rgpulse(pw, zero, 2.0e-6, 2.0e-6);
delay((gt1/10.0) +gstab -2.0e-6 - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6);
zgradpulse(icosel*gzlvl2, gt1/10.0);
dec2power(dpwr2);
delay(gstab);
status(C);
setreceiver(t11);
}
void pulsesequence()
{
/* DECLARE VARIABLES */
char
URA[MAXSTR], /* Setup for U-imino - U-H6 */
flipback[MAXSTR],
CCdseq[MAXSTR],
CYT[MAXSTR], /* Setup for C-imino - C-H6 */
CChomodec[MAXSTR], /* Setup for C-imino - C-H6 */
C5[MAXSTR], /* Setup for C-imino - C-H6 */
C6[MAXSTR], /* Setup for C-imino - C-H6 */
CT[MAXSTR], /* constant time in t1 */
N15refoc[MAXSTR], /* N15 pulse in middle of t1*/
f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR]; /* Flag to start t1 @ halfdwell */
int ni2 = getval("ni2"),
t1_counter,
t2_counter;
double
CCdpwr = getval("CCdpwr"), /* power level for CC decoupling */
CCdres = getval("CCdres"), /* dres for CC decoupling */
CCdmf = getval("CCdmf"), /* dmf for CC decoupling */
tau1, /* t1 delay */
tau2, /* t2 delay */
lambda = 0.94/(4.0*getval("JCH")), /* 1/4J C-H INEPT delay */
lambdaN = 0.94/(4.0*getval("JNH")), /* 1/4J N-H INEPT delay */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfC, /* maximum fine power when using pwC pulses */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
rfN, /* maximum fine power when using pwN pulses */
compN = getval("compN"), /* adjustment for N15 amplifier compression */
tpwr = getval("tpwr"), /* power for H1 pulses */
pw = getval("pw"), /* H1 90 degree pulse length at tpwr */
rfH, /* maximum fine power when using pw pulses */
compH = getval("compH"), /* adjustment for H1 amplifier compression */
tof_75, /* tof shifted to 7.5 ppm for H4-N4 transfer */
tof_65, /* tof shifted to 6.0 ppm for H4-N4 transfer */
tof_125, /* tof shifted to 12 ppm for H3-N3 transfer */
dof_169, /* dof shifted to 169 ppm for N3-C4 transfer */
dof_140, /* dof shifted to 140 ppm for C4-C5-C6 transfer and DEC1 */
dof_104, /* dof shifted to 104 ppm for C4-C5-C6 transfer and DEC1 */
dof_153, /* dof shifted to 153 ppm for C4-C5-C6 transfer and DEC1 */
dof_135, /* dof shifted to 135 ppm for C4-C5-C6 transfer and DEC1 */
dof_120, /* dof shifted to 120 ppm for C4-C5-C6 transfer and DEC1 */
dof_130, /* dof shifted to 130 ppm for C4-C5-C6 transfer and DEC1 */
dof_141, /* dof shifted to 141 ppm for C4-C5-C6 transfer and DEC1 */
dof_133, /* dof shifted to 132.5 ppm for C4-C5-C6 transfer and DEC1 */
dof_123, /* dof shifted to 122.5 ppm for C4-C5-C6 transfer and DEC1 */
dof_98, /* dof shifted to 98.0 ppm for C4-C5-C6 transfer and DEC1 */
dof_175, /* dof shifted to 175 ppm for C4-C5-C6 transfer and DEC1 */
dof2_98, /* dof2 shifted to 98.5 ppm for H4-N4 and N4-C4 transfer */
dof2_160, /* dof2 shifted to 160 ppm for H3-N3 and N3-C4 transfer */
/* p_d is used to calculate the isotropic mixing */
p_d, /* 50 degree pulse for DIPSI-3 at rfdC-rfdN-rfdH */
pwZa, /* the largest of 2.0*pw and 2.0*pwN */
rfdC, /* fine C13 power for 1.9 kHz rf for 500MHz magnet */
p_d2, /* 50 degree pulse for DIPSI-3 at rfdC3 */
rfdC3, /* fine C13 power for 10 kHz rf for 500MHz magnet */
rfdN, /* fine N15 power for 1.9 kHz rf for 500MHz magnet */
rfdH, /* fine H1 power for 1.9 kHz rf for 500MHz magnet */
ncyc_hn = getval("ncyc_hn"), /* number of pulsed cycles in HN half-DIPSI-3 */
ncyc_nc = getval("ncyc_nc"), /* number of pulsed cycles in NC DIPSI-3 */
ncyc_cc = getval("ncyc_cc"), /* number of pulsed cycles in CC DIPSI-3 */
CTdelay = getval("CTdelay"), /* total constant time evolution */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
gstab = getval("gstab"),
finepwrf = getval("finepwrf"), /* fine power adjustment */
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs, /* power for the pwHs ("rna_H2Osinc") pulse */
pwHs2 = getval("pwHs2"), /* H1 90 degree pulse length at tpwrs2 */
tpwrs2, /* power for the pwHs2 square pulse */
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gt3 = getval("gt3"),
gzlvl4 = getval("gzlvl4"),
gt4 = getval("gt4"),
gzlvl5 = getval("gzlvl5"),
gt5 = getval("gt5"),
gzlvlr = getval("gzlvlr");
getstr("URA",URA);
getstr("flipback",flipback);
getstr("CYT",CYT);
getstr("C5",C5);
getstr("C6",C6);
getstr("CT",CT);
getstr("N15refoc",N15refoc);
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("CCdseq",CCdseq);
getstr("CChomodec",CChomodec);
/* LOAD PHASE TABLE */
/*
static int phi1[2] = {0,2},
phi3[8] = {0,0,0,0, 2,2,2,2},
phi4[16]= {0,0,0,0, 0,0,0,0, 2,2,2,2, 2,2,2,2},
phi5[4] = {0,0,2,2},
rec2[8] = {0,2,2,0, 2,0,0,2};
*/
settable(t1,2,phi1);
settable(t3,8,phi3);
settable(t4,16,phi4);
settable(t5,4,phi5);
settable(t10,8,rec2);
/* INITIALIZE VARIABLES */
if (2.0*pw > 2.0*pwN) pwZa = 2.0*pw;
else pwZa = 2.0*pwN;
/* maximum fine power for pwC pulses */
rfC = 4095.0;
/* maximum fine power for pwN pulses */
rfN = 4095.0;
/* maximum fine power for pw pulses */
rfH = 4095.0;
/* different offset values tof=H2O, dof=110ppm, dof2=200ppm */
/* For U 10-15 ppm in Imino region during acquisition (ie 12.5 +/- 2.5 ppm)
and 4.5 -9 ppm during indirect dimensional acquisition (ie 6.75 +/- 2.25 ppm)
For C 4.5 -9ppm (6.75 +/- 2.25ppm) during indirect acqusisition and 6-9ppm during direct (7.5 +/- 1.5ppm)
*/
tof_65 = tof + 2.05*sfrq; /* tof shifted to nH2/nH */
tof_75 = tof + 2.5*sfrq; /* tof shifted to nH2 */
tof_125 = tof + 7.8*sfrq; /* tof shifted to nH */
dof_175 = dof + 65*dfrq; /* dof shifted to C4 */
dof_169 = dof + 59*dfrq; /* dof shifted to C4 */
dof_140 = dof + 30*dfrq; /* dof shifted to C6 */
dof_104 = dof - 6.0*dfrq; /* dof shifted to C6 */
dof_141 = dof + 31*dfrq; /* dof shifted to C6 */
dof_153 = dof + 43*dfrq; /* dof shifted to C6 */
dof_135 = dof + 25*dfrq; /* dof shifted to C6 */
dof_133 = dof + 22.5*dfrq; /* dof shifted to C6 */
dof_120 = dof + 10*dfrq; /* dof shifted to C6 */
dof_130 = dof + 20*dfrq; /* dof shifted to C6 */
dof_98 = dof - 12*dfrq; /* dof shifted to C6 */
dof_123 = dof + 12.5*dfrq; /* dof shifted to C6 */
dof2_160 = dof2 - 40*dfrq2; /* dof2 shifted to Nh */
dof2_98 = dof2 - 101.5*dfrq2; /* dof2 shifted to Nh2 */
/* 1.9 kHz field strength DIPSI-3 at 500MHz adjusted for this sfrq*/
p_d = (5.0)/(9.0*4.0*1900.0*(sfrq/500.0));
/* fine C13 power for dipsi-3 isotropic mixing on C4 region */
rfdC = (compC*4095.0*pwC*5.0)/(p_d*9.0);
rfdC = (int) (rfdC + 0.5);
/* 10 kHz field strength DIPSI-3 at 500MHz adjusted for this sfrq*/
p_d2 = (5.0)/(9.0*4.0*10000.0*(sfrq/500.0));
/* fine C13 power for dipsi-3 isotropic mixing on C2/C6 region */
rfdC3 = (compC*4095.0*pwC*5.0)/(p_d2*9.0);
rfdC3 = (int) (rfdC3 + 0.5);
/* fine N15 power for dipsi-3 isotropic mixing on Nh region */
rfdN = (compN*4095.0*pwN*5.0)/(p_d*9.0);
rfdN = (int) (rfdN + 0.5);
/* fine H1 power for half dipsi-3 isotropic mixing on nH2 region */
rfdH = (compH*4095.0*pw*5.0)/(p_d*9.0);
rfdH = (int) (rfdH + 0.5);
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /* needs 1.69 times more */
tpwrs = (int) (tpwrs); /* power than a square pulse */
/* selective H20 square pulse */
tpwrs2 = tpwr - 20.0*log10(pwHs2/(compH*pw));
tpwrs2 = (int) (tpwrs2);
/* number of cycles and mixing time */
ncyc_nc = (int) (ncyc_nc + 0.5);
ncyc_hn = (int) (ncyc_hn + 0.5);
ncyc_cc = (int) (ncyc_cc + 0.5);
if (ncyc_nc > 0 )
{
printf("NC-mixing time is %f ms.\n",(ncyc_nc*51.8*4*p_d));
}
if (ncyc_cc > 0 )
{
printf("CC-mixing time is %f s.\n",(ncyc_cc*51.8*4*p_d2));
}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2)
tsadd(t5,1,4);
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t5,2,4); tsadd(t10,2,4); }
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1/2.0;
if (phase2 == 2)
{
tsadd(t3,1,4);
}
/* Set up f2180 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{
tau2 += ( 1.0 / (2.0*sw2) );
if(tau2 < 0.2e-6) tau2 = 0.0;
}
tau2 = tau2/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{
tsadd(t3,2,4);
tsadd(t10,2,4);
}
/* CHECK VALIDITY OF PARAMETER RANGE */
if ((CT[A]=='y') && (ni/sw1 > CTdelay))
{ text_error( " ni is too big. Make ni equal to %d or less.\n",
((int)(CTdelay*sw1)) ); psg_abort(1); }
if( sfrq > 610 )
{ printf("Power Levels at 750/800 MHz may be too high for probe");
psg_abort(1); }
if( dpwrf < 4095 )
{ printf("reset dpwrf=4095 and recalibrate C13 90 degree pulse");
psg_abort(1); }
if( dpwrf2 < 4095 )
{ printf("reset dpwrf2=4095 and recalibrate N15 90 degree pulse");
psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y'))
{
printf("incorrect dec1 decoupler flag! Should be 'nny' or 'nnn' ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{
printf("incorrect dec2 decoupler flags! Should be 'nnn' or 'nny' ");
psg_abort(1);
}
if( ((dm[C] == 'y') && (dm2[C] == 'y') && (at > 0.18)) )
{
text_error("check at time! Don't fry probe !! ");
psg_abort(1);
}
if( dpwr > 50 )
{
printf("don't fry the probe, DPWR too large! ");
psg_abort(1);
}
if( dpwr2 > 50 )
{
printf("don't fry the probe, DPWR2 too large! ");
psg_abort(1);
}
if( pw > 20.0e-6 )
{
printf("dont fry the probe, pw too high ! ");
psg_abort(1);
}
if( pwC > 40.0e-6 )
{
printf("dont fry the probe, pwC too high ! ");
psg_abort(1);
}
if( pwN > 100.0e-6 )
{
printf("dont fry the probe, pwN too high ! ");
psg_abort(1);
}
if (gzlvlr > 500 || gzlvlr < -500)
{
text_error(" RDt1-gzlvlr must be -500 to 500 (0.5G/cm) \n");
psg_abort(1);
}
if( ncyc_hn > 2 )
{
text_error("check H->N half-dipsi-3 time !! ");
psg_abort(1);
}
if( ncyc_nc > 7 )
{
text_error("check N->C dipsi-3 time !! ");
psg_abort(1);
}
if( ncyc_cc > 7 )
{
text_error("check C->C dipsi-3 time !! ");
psg_abort(1);
}
if((C5[A] == 'y') && ( ncyc_cc > 4) )
{
text_error("check C->C dipsi-3 time equal to 6.5 ms !! ");
psg_abort(1);
}
if((C6[A] == 'y') && (( ncyc_cc > 6) || ( ncyc_cc < 3)))
{
text_error("check C->C dipsi-3 time equal to 13 ms !! ");
psg_abort(1);
}
if( (URA[A] == 'y') && (CYT[A] == 'y') )
{
text_error("Choose either URA or CYT !! ");
psg_abort(1);
}
if( (URA[A] == 'n') && (CYT[A] == 'n') )
{
text_error("Do you really want to run this experiment ?? ");
psg_abort(1);
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obspower(tpwr);
obspwrf(rfH);
obsstepsize(0.5);
decpower(pwClvl);
decpwrf(rfC);
decstepsize(0.5);
dec2power(pwNlvl);
dec2pwrf(rfN);
dec2stepsize(0.5);
if (C6[A]=='y') decoffset(dof_141); /* frequency for the NC-tocsy */
if (URA[A] == 'y')
{
obsoffset(tof_65); /* Set the proton frequency to U-nH */
dec2offset(dof2_160); /* Set the nitrogen frequency to U-Nh */
if (C5[A]=='y') decoffset(dof_104);
}
else if (CYT[A] == 'y')
{
obsoffset(tof_65); /* Set the proton frequency to C-nH2 */
dec2offset(dof2_98); /* Set the nitrogen frequency to C-Nh2 */
if (C5[A]=='y') decoffset(dof_98);
}
else
{
}
txphase(zero);
decphase(zero);
dec2phase(zero);
delay(d1);
rcvroff();
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
delay(5.0e-4);
initval(ncyc_nc,v11);
initval(ncyc_cc,v2);
txphase(t1);
decphase(zero);
dec2phase(zero);
delay(5.0e-4);
rcvroff();
rgpulse(pw, t1, 50.0e-6, 0.0); /* x,-x */
txphase(zero);
delay(lambda);
simpulse(2*pw, 2*pwC, zero, zero, 0.0, 0.0);
decphase(t5);
delay(lambda);
simpulse(pw, pwC, one, t5, 0.0, 0.0); /* x, -x */
decphase(zero);
zgradpulse(gzlvl5,gt5);
delay(lambda - gt5);
simpulse(2*pw, 2*pwC, one, zero, 0.0, 0.0);
zgradpulse(gzlvl5,gt5);
delay(lambda - gt5 - 2*POWER_DELAY);
if (CChomodec[A]=='y')
{
decpower(CCdpwr); decphase(zero);
decprgon(CCdseq,1.0/CCdmf,CCdres);
decon(); /* CC decoupling on */
if (N15refoc[A]=='y')
{
if (tau1 > (pwN + 0.64*pw))
{
delay(tau1 - pwN - 0.64*pw);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
delay(tau1 - pwN - 0.64*pw);
}
else if (tau1 > 0.64*pw)
delay(2.0*tau1 - 2.0*0.64*pw);
}
else
{
if (tau1 > pw)
{
delay(tau1 - 0.64*pw);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(tau1 - 0.64*pw);
}
else
delay(2.0*tau1);
}
decoff(); decprgoff(); /* CC decoupling off */
decpower(pwClvl);
} /* END CC H**O DEC */
else
{
/***************** CONSTANT TIME EVOLUTION *****************/
if (CT[A]=='y') {
/***************/
delay(CTdelay/2.0 - tau1);
decrgpulse(2.0*pwC, zero, 2.0e-6, 0.0);
{delay(CTdelay/2.0 - pwZa);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);}
delay(tau1);
/***************/
}
else if (N15refoc[A]=='y')
{
if (tau1 > (2.0*GRADIENT_DELAY + pwN + 0.64*pw + 5.0*SAPS_DELAY))
{
zgradpulse(gzlvlr, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) - SAPS_DELAY);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(-1.0*gzlvlr, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
}
else if (tau1 > (0.64*pw + 0.5*SAPS_DELAY))
delay(2.0*tau1 - 2.0*0.64*pw - SAPS_DELAY );
}
else
{
if (tau1 > (2.0*GRADIENT_DELAY + pw + 5.0*SAPS_DELAY))
{
zgradpulse(gzlvlr, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) - SAPS_DELAY);
rgpulse(2.0*pw, zero, 0.0, 0.0);
zgradpulse(-1.0*gzlvlr, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
}
else if (tau1 > (pw + 0.5*SAPS_DELAY))
delay(2.0*tau1 - 2.0*pw - SAPS_DELAY );
}
} /* End No CC homodec */
decrgpulse(pwC,one,0.0,0.0); /* flip transferred 13C-magnetization to x */
decoffset(dof_135); /* frequency for the NC-tocsy */
decrgpulse(pwC,three,0.0,0.0); /* flip transferred 13C-magnetization to x */
decphase(zero);
decpwrf(rfdC3);
starthardloop(v2);
decrgpulse(6.4*p_d2,zero,0.0,0.0);
decrgpulse(8.2*p_d2,two,0.0,0.0);
decrgpulse(5.8*p_d2,zero,0.0,0.0);
decrgpulse(5.7*p_d2,two,0.0,0.0);
decrgpulse(0.6*p_d2,zero,0.0,0.0);
decrgpulse(4.9*p_d2,two,0.0,0.0);
decrgpulse(7.5*p_d2,zero,0.0,0.0);
decrgpulse(5.3*p_d2,two,0.0,0.0);
decrgpulse(7.4*p_d2,zero,0.0,0.0);
decrgpulse(6.4*p_d2,two,0.0,0.0);
decrgpulse(8.2*p_d2,zero,0.0,0.0);
decrgpulse(5.8*p_d2,two,0.0,0.0);
decrgpulse(5.7*p_d2,zero,0.0,0.0);
decrgpulse(0.6*p_d2,two,0.0,0.0);
decrgpulse(4.9*p_d2,zero,0.0,0.0);
decrgpulse(7.5*p_d2,two,0.0,0.0);
decrgpulse(5.3*p_d2,zero,0.0,0.0);
decrgpulse(7.4*p_d2,two,0.0,0.0);
decrgpulse(6.4*p_d2,two,0.0,0.0);
decrgpulse(8.2*p_d2,zero,0.0,0.0);
decrgpulse(5.8*p_d2,two,0.0,0.0);
decrgpulse(5.7*p_d2,zero,0.0,0.0);
decrgpulse(0.6*p_d2,two,0.0,0.0);
decrgpulse(4.9*p_d2,zero,0.0,0.0);
decrgpulse(7.5*p_d2,two,0.0,0.0);
decrgpulse(5.3*p_d2,zero,0.0,0.0);
decrgpulse(7.4*p_d2,two,0.0,0.0);
decrgpulse(6.4*p_d2,zero,0.0,0.0);
decrgpulse(8.2*p_d2,two,0.0,0.0);
decrgpulse(5.8*p_d2,zero,0.0,0.0);
decrgpulse(5.7*p_d2,two,0.0,0.0);
decrgpulse(0.6*p_d2,zero,0.0,0.0);
decrgpulse(4.9*p_d2,two,0.0,0.0);
decrgpulse(7.5*p_d2,zero,0.0,0.0);
decrgpulse(5.3*p_d2,two,0.0,0.0);
decrgpulse(7.4*p_d2,zero,0.0,0.0);
endhardloop();
decphase(one);
decpwrf(rfC);
decrgpulse(pwC,three,0.0,0.0); /* flip transferred 13C-magnetization to x */
decoffset(dof_175);
decrgpulse(pwC,one,0.0,0.0); /* flip transferred 13C-magnetization to x */
decpwrf(rfdC); /* Set fine power for carbon */
dec2pwrf(rfdN); /* Set fine power for nitrogen */
dec2phase(zero);
decphase(zero);
starthardloop(v11);
sim3pulse(0.0,6.4*p_d,6.4*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,8.2*p_d,8.2*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.8*p_d,5.8*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.7*p_d,5.7*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,0.6*p_d,0.6*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,4.9*p_d,4.9*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,7.5*p_d,7.5*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.3*p_d,5.3*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,7.4*p_d,7.4*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,6.4*p_d,6.4*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,8.2*p_d,8.2*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.8*p_d,5.8*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.7*p_d,5.7*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,0.6*p_d,0.6*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,4.9*p_d,4.9*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,7.5*p_d,7.5*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.3*p_d,5.3*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,7.4*p_d,7.4*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,6.4*p_d,6.4*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,8.2*p_d,8.2*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.8*p_d,5.8*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.7*p_d,5.7*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,0.6*p_d,0.6*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,4.9*p_d,4.9*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,7.5*p_d,7.5*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.3*p_d,5.3*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,7.4*p_d,7.4*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,6.4*p_d,6.4*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,8.2*p_d,8.2*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,5.8*p_d,5.8*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.7*p_d,5.7*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,0.6*p_d,0.6*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,4.9*p_d,4.9*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,7.5*p_d,7.5*p_d,zero,zero,zero,0.0,0.0);
sim3pulse(0.0,5.3*p_d,5.3*p_d,two,two,two,0.0,0.0);
sim3pulse(0.0,7.4*p_d,7.4*p_d,zero,zero,zero,0.0,0.0);
endhardloop();
obspwrf(rfH);
decpwrf(rfC);
dec2pwrf(rfN);
obsoffset(tof);
txphase(zero);
decphase(one);
if (tau2 > 0.0)
{
if (tau2 > (2.0*GRADIENT_DELAY + pwC + 0.64*pw + 5.0*SAPS_DELAY))
{
zgradpulse(gzlvlr, 0.8*(tau2 - 2.0*GRADIENT_DELAY - pwC - 0.64*pw));
delay(0.2*(tau2 - 2.0*GRADIENT_DELAY - pwC - 0.64*pw) - SAPS_DELAY);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(-1.0*gzlvlr, 0.8*(tau2 - 2.0*GRADIENT_DELAY - pwC - 0.64*pw));
delay(0.2*(tau2 - 2.0*GRADIENT_DELAY - pwC - 0.64*pw));
}
else if (tau2 > (0.64*pw + 0.5*SAPS_DELAY))
delay(2.0*tau2 - 2.0*0.64*pw - SAPS_DELAY );
}
else
{;}
if( CYT[A] == 'y' )
{
zgradpulse(gzlvl5,gt5);
delay(lambdaN/2.0 - gt5);
sim3pulse(2*pw, 0.0, 2*pwN,zero, zero,zero,0.0,0.0);
zgradpulse(gzlvl5,gt5);
delay(lambdaN/2.0 - gt5);
}
else if( URA[A] == 'y' )
{
zgradpulse(gzlvl5,gt5);
delay(lambdaN - gt5);
sim3pulse(2*pw, 0.0, 2*pwN,zero, zero,zero,0.0,0.0);
zgradpulse(gzlvl5,gt5);
delay(lambdaN - gt5);
}
dec2rgpulse(pwN,t3,0.0,0.0);
if (flipback[A]=='y')
{
zgradpulse(gzlvl3,gt3);
delay(gstab);
txphase(zero);
obspower(tpwrs);
shaped_pulse("rna_H2Osinc", pwHs, zero, 5.0e-4, 0.0);
obspower(tpwr);
}
rgpulse(pw, zero, 2*rof1, 0.0);
txphase(two);
obspower(tpwrs2);
obspwrf(finepwrf);
zgradpulse(gzlvl4,gt4);
delay(lambdaN - 2.0*POWER_DELAY - gt4 -rof1 -2.0*GRADIENT_DELAY - pwHs2);
rgpulse(pwHs2, two, rof1, rof1);
obspower(tpwr);
obspwrf(4095.0);
sim3pulse(2*pw, 0.0, 2*pwN, zero, zero, zero, rof1, rof1);
obspwrf(finepwrf);
obspower(tpwrs2);
rgpulse(pwHs2, two, rof1, rof1);
zgradpulse(gzlvl4,gt4);
delay(lambdaN - 3*POWER_DELAY - gt4 - 2.0*GRADIENT_DELAY - pwHs2);
dec2rgpulse(pwN,t4,0.0,0.0);
dec2rgpulse(pwN,zero,0.0,0.0);
dec2power(dpwr2); /* 2*POWER_DELAY */
decpower(dpwr);
status(C);
rcvron();
setreceiver(t10);
}
