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 satmode[MAXSTR],
fscuba[MAXSTR],
fc180[MAXSTR], /* Flag for checking sequence */
ddseq[MAXSTR], /* 2H decoupling seqfile */
fCTCa[MAXSTR], /* Flag for CT or non_CT on Ca dimension */
sel_flg[MAXSTR],
cbdecseq[MAXSTR];
int icosel,
ni = getval("ni"),
t1_counter; /* used for states tppi in t1 */
double tau1, /* t1 delay */
tau2, /* t2 delay */
tau3, /* t2 delay */
taua, /* ~ 1/4JNH = 2.25 ms */
taub, /* ~ 1/4JNH = 2.25 ms */
tauc, /* ~ 1/4JCaC' = 4 ms */
taud, /* ~ 1/4JCaC' = 4.5 ms if bigTCo can be set to be
less than 4.5ms and then taud can be smaller*/
zeta, /* time for C'-N to refocuss set to 0.5*24.0 ms */
bigTCa, /* Ca T period */
bigTCo, /* Co T period */
bigTN, /* nitrogen T period */
BigT1, /* delay to compensate for gradient gt5 */
sw1, /* sweep width in f1 */
sw2, /* sweep width in f2 */
sphase, /* small angle phase shift */
sphase1,
sphase2, /* used only for constant t2 period */
pwS4, /* selective CO 180 */
pwS3, /* selective Ca 180 */
pwS1, /* selecive Ca 90 */
pwS2, /* selective CO 90 */
cbpwr, /* power level for selective CB decoupling */
cbdmf, /* pulse width for selective CB decoupling */
cbres, /* decoupling resolution of CB decoupling */
gt1,
gt2,
gt3,
gt4,
gt5,
gt6,
gt7,
gt8,
gt9,
gt10,
gt11,
gt12,
gstab,
gzlvl1,
gzlvl2,
gzlvl3,
gzlvl4,
gzlvl5,
gzlvl6,
gzlvl7,
gzlvl8,
gzlvl9,
gzlvl10,
gzlvl11,
gzlvl12,
compH = getval("compH"), /* adjustment for amplifier compression */
pwHs = getval ("pwHs"), /* H1 90 degree pulse at tpwrs */
tpwrs, /* power for pwHs ("H2osinc") pulse */
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 */
swCa = getval("swCa"),
swCO = getval("swCO"),
swN = getval("swN"),
swTilt, /* This is the sweep width of the tilt vector */
cos_N, cos_CO, cos_Ca,
angle_N, angle_CO, angle_Ca;
angle_N=0.0; /*initialize variable*/
/* LOAD VARIABLES */
getstr("satmode",satmode);
getstr("fc180",fc180);
getstr("fscuba",fscuba);
getstr("ddseq",ddseq);
getstr("fCTCa",fCTCa);
getstr("sel_flg",sel_flg);
taua = getval("taua");
taub = getval("taub");
tauc = getval("tauc");
taud = getval("taud");
zeta = getval("zeta");
bigTCa = getval("bigTCa");
bigTCo = getval("bigTCo");
bigTN = getval("bigTN");
BigT1 = getval("BigT1");
tpwr = getval("tpwr");
dpwr = getval("dpwr");
dpwr3 = getval("dpwr3");
sw1 = getval("sw1");
sw2 = getval("sw2");
sphase = getval("sphase");
sphase1 = getval("sphase1");
sphase2 = getval("sphase2");
gt1 = getval("gt1");
gt2 = getval("gt2");
gt3 = getval("gt3");
gt4 = getval("gt4");
gt5 = getval("gt5");
gt6 = getval("gt6");
gt7 = getval("gt7");
gt8 = getval("gt8");
gt9 = getval("gt9");
gt10 = getval("gt10");
gt11 = getval("gt11");
gt12 = getval("gt12");
gstab = getval("gstab");
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");
gzlvl10 = getval("gzlvl10");
gzlvl11 = getval("gzlvl11");
gzlvl12 = getval("gzlvl12");
/* Load variable */
cbpwr = getval("cbpwr");
cbdmf = getval("cbdmf");
cbres = getval("cbres");
tau1 = 0;
tau2 = 0;
tau3 = 0;
cos_N = 0;
cos_CO = 0;
cos_Ca = 0;
getstr("cbdecseq", cbdecseq);
/* LOAD PHASE TABLE */
settable(t1,1,phi1);
settable(t2,1,phi2);
settable(t3,4,phi3);
settable(t4,1,phi4);
settable(t5,1,phi5);
settable(t7,4,phi7);
settable(t8,4,phi8);
settable(t6,4,rec);
pwS1=c13pulsepw("ca", "co", "square", 90.0);
pwS2=c13pulsepw("co", "ca", "sinc", 90.0);
pwS3=c13pulsepw("ca", "co", "square", 180.0);
pwS4=c13pulsepw("co", "ca", "sinc", 180.0);
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' ))
{
printf("incorrect dec1 decoupler flags! ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'y'))
{
printf("incorrect dec2 decoupler flags! Should be 'nnn' ");
psg_abort(1);
}
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( pwClvl > 62 )
{
printf("don't fry the probe, pwClvl 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( gt3 > 2.5e-3 )
{
printf("gt3 is too long\n");
psg_abort(1);
}
if( gt1 > 10.0e-3 || gt2 > 10.0e-3 || gt4 > 10.0e-3 || gt5 > 10.0e-3
|| gt6 > 10.0e-3 || gt7 > 10.0e-3 || gt8 > 10.0e-3
|| gt9 > 10.0e-3 || gt10 > 10.0e-3 || gt11 > 50.0e-6)
{
printf("gt values are too long. Must be < 10.0e-3 or gt11=50us\n");
psg_abort(1);
}
/* PHASES AND INCREMENTED TIMES */
/* Set up angles and phases */
angle_CO=getval("angle_CO"); cos_CO=cos(PI*angle_CO/180.0);
angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0);
if ( (angle_CO < 0) || (angle_CO > 90) )
{ printf ("angle_CO must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( (angle_Ca < 0) || (angle_Ca > 90) )
{ printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( 1.0 < (cos_CO*cos_CO + cos_Ca*cos_Ca) )
{
printf ("Impossible angles.\n"); psg_abort(1);
}
else
{
cos_N=sqrt(1.0- (cos_CO*cos_CO + cos_Ca*cos_Ca));
angle_N = 180.0*acos(cos_N)/PI;
}
swTilt=swCO*cos_CO + swCa*cos_Ca + swN*cos_N;
if (ix ==1)
{
printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n");
printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt);
printf ("Anlge_CO:\t%6.2f\n", angle_CO);
printf ("Anlge_Ca:\t%6.2f\n", angle_Ca);
printf ("Anlge_N :\t%6.2f\n", angle_N );
}
/* Set up hyper complex */
/* sw1 is used as symbolic index */
if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); }
if (ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if (t1_counter % 2) { tsadd(t2,2,4); tsadd(t6,2,4); }
if (phase1 == 1) { ;} /* CC */
else if (phase1 == 2) { tsadd(t5,1,4);} /* SC */
else if (phase1 == 3) { tsadd(t1,1,4); } /* CS */
else if (phase1 == 4) { tsadd(t5,1,4); tsadd(t1,1,4); } /* SS */
else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); }
if (phase2 == 2) { tsadd(t4,2,4); icosel = 1; } /* N */
else icosel = -1;
tau1 = 1.0*t1_counter*cos_Ca/swTilt;
tau2 = 1.0*t1_counter*cos_CO/swTilt;
tau3 = 1.0*t1_counter*cos_N/swTilt;
tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0;
/* CHECK VALIDITY OF PARAMETER RANGES */
if (bigTN - 0.5*ni*(cos_N/swTilt) + pwS4 < 0.2e-6)
{ printf(" ni is too big. Make ni equal to %d or less.\n",
((int)((bigTN + pwS4)*2.0*swTilt/cos_N))); psg_abort(1);}
if ((fCTCa[A]=='y') && (bigTCa - 0.5*ni*(cos_Ca/swTilt) - WFG_STOP_DELAY
- POWER_DELAY - gt11 - 50.2e-6 < 0.2e-6))
{
printf(" ni is too big for Ca. Make ni equal to %d or less.\n",
(int) ((bigTCa -WFG_STOP_DELAY
- POWER_DELAY - gt11 - 50.2e-6)/(0.5*cos_Ca/swTilt)) );
psg_abort(1);
}
if (bigTCo - 0.5*ni*(cos_CO/swTilt) - 4.0e-6 - POWER_DELAY < 0.2e-6)
{
printf(" ni is too big for CO. Make ni equal to %d or less.\n",
(int) ((bigTCo - 4.0e-6 - POWER_DELAY) / (0.5*cos_CO/swTilt)) );
psg_abort(1);
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obsoffset(tof);
obspower(satpwr); /* Set transmitter power for 1H presaturation */
obspwrf(4095.0);
decpower(pwClvl); /* Set Dec1 power for hard 13C pulses */
decpwrf(4095.0);
dec2power(pwNlvl); /* Set Dec2 power for 15N hard pulses */
dec2pwrf(4095.0);
set_c13offset("ca"); /* set Dec1 carrier at Ca */
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 0.0,
zero, zero, zero, 2.0e-6, 0.0);
set_c13offset("co"); /* set Dec1 carrier at Co */
/* Presaturation Period */
if (satmode[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(one);
dec2phase(zero);
delay(1.0e-5);
/* Begin Pulses */
status(B);
rcvroff();
lk_hold();
shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 0.0);
txphase(zero);
delay(2.0e-6);
/* xxxxxxxxxxxxxxxxxxxxxx 1HN to 15N TRANSFER xxxxxxxxxxxxxxxxxx */
rgpulse(pw,zero,0.0,0.0); /* 90 deg 1H pulse */
delay(0.2e-6);
zgradpulse(gzlvl1, gt1);
delay(2.0e-6);
delay(taua - gt1 - 2.2e-6); /* taua <= 1/4JNH */
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
txphase(three); dec2phase(zero); decphase(zero);
delay(taua - gt1 - gstab -0.2e-6 - 2.0e-6);
delay(0.2e-6);
zgradpulse(gzlvl1, gt1);
delay(gstab);
/* xxxxxxxxxxxxxxxxxxxxxx 15N to 13CO TRANSFER xxxxxxxxxxxxxxxxxx */
if(sel_flg[A] == 'n') {
rgpulse(pw,three,2.0e-6,0.0);
delay(0.2e-6);
zgradpulse(gzlvl2, gt2);
delay(gstab);
dec2rgpulse(pwN,zero,0.0,0.0);
delay( zeta + pwS4 );
dec2rgpulse(2*pwN,zero,0.0,0.0);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
dec2phase(one);
delay(zeta - 2.0e-6);
dec2rgpulse(pwN,one,2.0e-6,0.0);
}
else {
rgpulse(pw,one,2.0e-6,0.0);
initval(1.0,v6);
dec2stepsize(45.0);
dcplr2phase(v6);
delay(0.2e-6);
zgradpulse(gzlvl2, gt2);
delay(gstab);
dec2rgpulse(pwN,zero,0.0,0.0);
dcplr2phase(zero); dec2phase(zero);
delay(1.34e-3 - SAPS_DELAY - 2.0*pw);
rgpulse(pw,one,0.0,0.0);
rgpulse(2.0*pw,zero,0.0,0.0);
rgpulse(pw,one,0.0,0.0);
delay( zeta - 1.34e-3 - 2.0*pw + pwS4 );
dec2rgpulse(2*pwN,zero,0.0,0.0);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
dec2phase(one);
delay(zeta - 2.0e-6);
dec2rgpulse(pwN,one,2.0e-6,0.0);
}
dec2phase(zero); decphase(zero);
delay(0.2e-6);
zgradpulse(gzlvl3, gt3);
delay(gstab);
/* xxxxxxxxxxxxxxxxxxxxx 13CO to 13CA TRANSFER xxxxxxxxxxxxxxxxxxxxxxx */
c13pulse("co", "ca", "sinc", 90.0, zero, 2.0e-6, 0.0);
delay(2.0e-7);
zgradpulse(gzlvl10, gt10);
delay(100.0e-6);
delay(tauc - POWER_DELAY - gt10 - 100.2e-6 - (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);
delay(2.0e-7);
zgradpulse(gzlvl10, gt10);
delay(100.0e-6);
delay(tauc - POWER_DELAY - 4.0e-6 - gt10 - 100.2e-6 - (0.5*10.933*pwC));
c13pulse("co", "ca", "sinc", 90.0, one, 4.0e-6, 0.0);
set_c13offset("ca"); /* change Dec1 carrier to Ca (55 ppm) */
delay(0.2e-6);
zgradpulse(gzlvl9, gt9);
delay(gstab);
/* xxxxxxxxxxxxxxxxxx 13CA EVOLUTION xxxxxxxxxxxxxxxxxxxxxx */
/* Turn on D decoupling using the third decoupler */
dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
/* Turn on D decoupling */
c13pulse("ca", "co", "square", 90.0, t5, 2.0e-6, 0.0);
if (fCTCa[A]=='y')
{
/* Constant t2 */
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(tau1);
decoff();
decprgoff();
decpower(pwClvl);
dec2rgpulse(pwN,one,0.0,0.0);
dec2rgpulse(2*pwN,zero,0.0,0.0);
dec2rgpulse(pwN,one,0.0,0.0);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(bigTCa - 4.0*pwN - WFG_START_DELAY - pwS4
- WFG_STOP_DELAY - POWER_DELAY - WFG_START_DELAY - gt11 - gstab -0.2e-6);
decoff();
decprgoff();
decpower(pwClvl);
delay(0.2e-6);
zgradpulse(gzlvl11, gt11);
delay(gstab);
initval(1.0,v3);
decstepsize(140);
dcplrphase(v3);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
delay(0.2e-6);
zgradpulse(gzlvl11, gt11);
delay(gstab);
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(bigTCa - tau1 - WFG_STOP_DELAY - POWER_DELAY - gt11 - gstab -0.2e-6);
decoff();
decprgoff();
}
/* non_constant t2 */
else
{
if (fc180[A]=='n')
{
if ((ni>1.0) && (tau1>0.0))
{
if (tau1 - 2.0*pwS1/PI - PRG_START_DELAY - 2*POWER_DELAY -
PRG_STOP_DELAY - pwN > 0.0)
{
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(tau1 - 2.0*pwS1/PI - PRG_START_DELAY - 2*POWER_DELAY -
PRG_STOP_DELAY - pwN);
decoff();
decprgoff();
decphase(zero); dec2phase(zero);
decpower(pwClvl);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 0.0, 0.0);
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(tau1 - 2.0*pwS1/PI - PRG_START_DELAY - 2*POWER_DELAY -
PRG_STOP_DELAY - pwN);
decoff();
decprgoff();
decstepsize(1.0);
initval(sphase1, v3);
dcplrphase(v3);
}
else
{
tsadd(t6,2,4);
delay(2.0*tau1);
delay(10.0e-6);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
delay(10.0e-6);
}
}
else
{
tsadd(t6,2,4);
delay(10.0e-6);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
delay(10.0e-6);
}
}
else
{
/* for checking sequence */
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0);
}
}
decpower(pwClvl);
decphase(t7);
c13pulse("ca", "co", "square", 90.0, t7, 4.0e-6, 0.0);
dcplrphase(zero);
/* Turn off D decoupling */
dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank();
/* Turn off D decoupling */
set_c13offset("co"); /* set carrier back to Co */
delay(0.2e-6);
zgradpulse(gzlvl12, gt12);
delay(gstab);
/* xxxxxxxxxxxxxxx 13CA to 13CO TRANSFER and CT 13CO EVOLUTION xxxxxxxxxxxxxxxxx */
c13pulse("co", "ca", "sinc", 90.0, t1, 2.0e-6, 0.0);
delay(tau2);
dec2rgpulse(pwN,one,0.0,0.0);
dec2rgpulse(2*pwN,zero,0.0,0.0);
dec2rgpulse(pwN,one,0.0,0.0);
delay(taud - 4.0*pwN - POWER_DELAY
- 0.5*(WFG_START_DELAY + pwS3 + WFG_STOP_DELAY));
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
decphase(t8);
initval(1.0,v4);
decstepsize(sphase);
dcplrphase(v4);
delay(bigTCo - taud
- 0.5*(WFG_START_DELAY + pwS3 + WFG_STOP_DELAY) );
c13pulse("co", "ca", "sinc", 180.0, t8, 0.0, 0.0);
dcplrphase(zero); decphase(one);
delay(bigTCo - tau2 - POWER_DELAY - 4.0e-6);
c13pulse("co", "ca", "sinc", 90.0, one, 4.0e-6, 0.0);
delay(0.2e-6);
zgradpulse(gzlvl4, gt4);
delay(gstab);
/* t3 period */
dec2rgpulse(pwN,t2,2.0e-6,0.0);
dec2phase(t3);
delay(bigTN - tau3 + pwS4);
dec2rgpulse(2*pwN,t3,0.0,0.0);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
txphase(zero);
dec2phase(t4);
delay(bigTN - gt5 - gstab -0.2e-6 - 2.0*GRADIENT_DELAY
- 4.0e-6 - WFG_START_DELAY - pwS3 - WFG_STOP_DELAY);
delay(0.2e-6);
zgradpulse(icosel*gzlvl5, gt5);
delay(gstab);
c13pulse("ca", "co", "square", 180.0, zero, 4.0e-6, 0.0);
delay(tau3);
sim3pulse(pw,0.0,pwN,zero,zero,t4,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl6, gt6);
delay(2.0e-6);
dec2phase(zero);
delay(taub - gt6 - 2.2e-6);
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl6, gt6);
delay(200.0e-6);
txphase(one);
dec2phase(one);
delay(taub - gt6 - 200.2e-6);
sim3pulse(pw,0.0,pwN,one,zero,one,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl7, gt7);
delay(2.0e-6);
txphase(zero);
dec2phase(zero);
delay(taub - gt7 - 2.2e-6);
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl7, gt7);
delay(200.0e-6);
delay(taub - gt7 - 200.2e-6);
sim3pulse(pw,0.0,pwN,zero,zero,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(-gzlvl8, gt8/2.0);
delay(50.0e-6);
delay(BigT1 - gt8/2.0 - 50.2e-6 - 0.5*(pwN - pw) - 2.0*pw/PI);
rgpulse(2*pw,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl8, gt8/2.0);
delay(50.0e-6);
dec2power(dpwr2);
decpower(dpwr);
delay(BigT1 - gt8/2.0 - 50.2e-6 - 2.0*POWER_DELAY);
lk_sample();
/* rcvron(); */ /* Turn on receiver to warm up before acq */
/* BEGIN ACQUISITION */
status(C);
setreceiver(t6);
}
pulsesequence()
{
/* DECLARE VARIABLES */
char satmode[MAXSTR],
fscuba[MAXSTR],
cbdecseq[MAXSTR];
int icosel,
ni = getval("ni"),
t1_counter; /* used for states tppi in t1 */
double tau1, /* t1 delay */
tau2, /* t2 delay */
tau3, /* t3 delay */
taua, /* ~ 1/4JNH = 2.25 ms */
taub, /* ~ 1/4JNH = 2.25 ms */
tauc, /* ~ 1/4JNCa = ~13 ms */
taud, /* ~ 1/4JCaC' = 3~4.5 ms ms */
d2_init=0.0, /* used for states tppi in t1 */
bigTN, /* nitrogen T period */
bigTC, /* carbon T period */
BigT1, /* delay about 200 us */
satpwr, /* low level 1H trans.power for presat */
sw1, /* sweep width in f1 */
sw2, /* sweep width in f2 */
at,
sphase,
cbpwr, /* power level for selective CB decoupling */
cbdmf, /* pulse width for selective CB decoupling */
cbres, /* decoupling resolution of CB decoupling */
pwS1, /* length of 90 on Ca */
pwS2, /* length of 90 on CO */
pwS3, /* length of 180 on Ca */
pwS4, /* length of 180 on CO */
gt1,
gt2,
gt3,
gt4,
gt5,
gt6,
gt7,
gt8,
gt9,
gt10,
gt11,
gzlvl1,
gzlvl2,
gzlvl3,
gzlvl4,
gzlvl5,
gzlvl6,
gzlvl7,
gzlvl8,
gzlvl9,
gzlvl10,
gzlvl11,
compH = getval("compH"), /* adjustment for amplifier compression */
pwHs = getval ("pwHs"), /* H1 90 degree pulse at tpwrs */
tpwrs, /* power for pwHs ("H2osinc") pulse */
waltzB1 = getval("waltzB1"),
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 */
swCa = getval("swCa"),
swCO = getval("swCO"),
swN = getval("swN"),
swTilt, /* This is the sweep width of the tilt vector */
cos_N, cos_CO, cos_Ca,
angle_N, angle_CO, angle_Ca;
angle_N=0.0;
/* LOAD VARIABLES */
getstr("satmode",satmode);
getstr("fscuba",fscuba);
taua = getval("taua");
taub = getval("taub");
tauc = getval("tauc");
taud = getval("taud");
bigTN = getval("bigTN");
bigTC = getval("bigTC");
BigT1 = getval("BigT1");
tpwr = getval("tpwr");
satpwr = getval("satpwr");
dpwr = getval("dpwr");
sw1 = getval("sw1");
sw2 = getval("sw2");
at = getval("at");
sphase = getval("sphase");
gt1 = getval("gt1");
gt2 = getval("gt2");
gt3 = getval("gt3");
gt4 = getval("gt4");
gt5 = getval("gt5");
gt6 = getval("gt6");
gt7 = getval("gt7");
gt8 = getval("gt8");
gt9 = getval("gt9");
gt10 = getval("gt10");
gt11 = getval("gt11");
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");
gzlvl10 = getval("gzlvl10");
gzlvl11 = getval("gzlvl11");
/* Load variable */
cbpwr = getval("cbpwr");
cbdmf = getval("cbdmf");
cbres = getval("cbres");
tau1 = 0;
tau2 = 0;
tau3 = 0;
cos_N = 0;
cos_CO = 0;
cos_Ca = 0;
kappa = 5.4e-3;
getstr("cbdecseq", cbdecseq);
/* LOAD PHASE TABLE */
settable(t1,1,phi1);
settable(t2,4,phi2);
settable(t3,1,phi3);
settable(t4,1,phi4);
settable(t5,4,phi5);
settable(t7,4,phi7);
settable(t6,4,rec);
/* get calculated pulse lengths of shaped C13 pulses */
pwS1 = c13pulsepw("ca", "co", "square", 90.0);
pwS2 = c13pulsepw("co", "ca", "sinc", 90.0);
pwS3 = c13pulsepw("ca","co","square",180.0);
pwS4 = c13pulsepw("co","ca","sinc",180.0);
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/
tpwrs = (int) (tpwrs); /*power than a square pulse */
widthHd = 2.681*waltzB1/sfrq; /* bandwidth of H1 WALTZ16 decoupling */
pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */
/* CHECK VALIDITY OF PARAMETER RANGES */
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] == 'n'))
{
printf("incorrect dec2 decoupler flags! Should be 'nny' ");
psg_abort(1);
}
if( satpwr > 6 )
{
printf("SATPWR too large !!! ");
psg_abort(1);
}
if( dpwr > 46 )
{
printf("don't fry the probe, DPWR too large! ");
psg_abort(1);
}
if( dpwr2 > 47 )
{
printf("don't fry the probe, DPWR2 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( gt1 > 15e-3 || gt2 > 15e-3 || gt3 > 15e-3
|| gt4 > 15e-3 || gt5 > 15e-3 || gt6 > 15e-3
|| gt7 > 15e-3 || gt8 > 15e-3 || gt9 > 15e-3 || gt10 > 15.0e-3
|| gt11>15.0e-3)
{
printf("gti values must be < 15e-3\n");
psg_abort(1);
}
if( dpwr3 > 56) {
printf("dpwr3 too high\n");
psg_abort(1);
}
/* PHASES AND INCREMENTED TIMES */
/* Set up angles and phases */
angle_CO=getval("angle_CO"); cos_CO=cos(PI*angle_CO/180.0);
angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0);
if ( (angle_CO < 0) || (angle_CO > 90) )
{ printf ("angle_CO must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( (angle_Ca < 0) || (angle_Ca > 90) )
{ printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( 1.0 < (cos_CO*cos_CO + cos_Ca*cos_Ca) )
{
printf ("Impossible angles.\n"); psg_abort(1);
}
else
{
cos_N=sqrt(1.0- (cos_CO*cos_CO + cos_Ca*cos_Ca));
angle_N = 180.0*acos(cos_N)/PI;
}
swTilt=swCO*cos_CO + swCa*cos_Ca + swN*cos_N;
if (ix ==1)
{
printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n");
printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt);
printf ("Angle_CO:\t%6.2f\n", angle_CO);
printf ("Angle_Ca:\t%6.2f\n", angle_Ca);
printf ("Angle_N :\t%6.2f\n", angle_N );
}
/* Set up hyper complex */
/* sw1 is used as symbolic index */
if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); }
if (ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if (t1_counter % 2) { tsadd(t1,2,4); tsadd(t6,2,4); }
if (phase1 == 1) { ;} /* CC */
else if (phase1 == 2) { tsadd(t7,1,4);} /* SC */
else if (phase1 == 3) { tsadd(t4,3,4); } /* CS */
else if (phase1 == 4) { tsadd(t7,1,4); tsadd(t4,3,4); } /* SS */
else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); }
if (phase2 == 2) { tsadd(t3,2,4); icosel = +1; } /* N */
else icosel = -1;
tau1 = 1.0*t1_counter*cos_CO/swTilt;
tau2 = 1.0*t1_counter*cos_Ca/swTilt;
tau3 = 1.0*t1_counter*cos_N/swTilt;
tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0;
/* CHECK VALIDITY OF PARAMETER RANGES */
if (bigTN - 0.5*ni*(cos_N/swTilt) + pwS3 < 0.2e-6)
{ printf(" ni is too big. Make ni equal to %d or less.\n",
((int)((bigTN + pwS3)*2.0*swTilt/cos_N))); psg_abort(1);}
if (bigTC - 0.5*ni*(cos_Ca/swTilt) - pwS4
- pwS3/2 - WFG3_START_DELAY - WFG3_STOP_DELAY
-3*POWER_DELAY - PRG_START_DELAY - PRG_STOP_DELAY -
4.0e-6 < 0.2e-6)
{
printf(" ni is too big for Ca. Make ni equal to %d or less.\n",
(int) ((bigTC - pwS4 - pwS3/2 - WFG3_START_DELAY -
WFG3_STOP_DELAY - 3*POWER_DELAY - PRG_START_DELAY -
PRG_STOP_DELAY -4.0e-6 )/(0.5*cos_Ca/swTilt)) );
psg_abort(1);
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obspower(satpwr); /* Set transmitter power for 1H presaturation */
obspwrf(4095.0);
decpower(pwClvl); /* Set Dec1 power for hard 13C pulses */
decpwrf(4095.0);
dec2power(pwNlvl); /* Set Dec2 power for hard 15N pulses */
dec2pwrf(4095.0);
set_c13offset("ca");
/* Presaturation Period */
if (satmode[0] == 'y')
{
delay(2.0e-5);
rgpulse(d1,zero,2.0e-6,2.0e-6);
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(three);
dec2phase(zero);
delay(1.0e-5);
/* Begin Pulses */
status(B);
rcvroff();
shiftedpulse("sinc", pwHs, 90.0, 0.0, three, 2.0e-6, 2.0e-6);
txphase(zero);
/* xxxxxxxxxxxxxxxxxxxxxx 1HN to 15N TRANSFER xxxxxxxxxxxxxxxxxx */
rgpulse(pw,zero,0.0,0.0); /* 90 deg 1H pulse */
delay(0.2e-6);
zgradpulse(gzlvl1, gt1);
delay(2.0e-6);
delay(taua - gt1 - 2.2e-6); /* taua <= 1/4JNH */
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
txphase(one); dec2phase(zero); decphase(zero);
delay(taua - gt1 - 200.2e-6 - 2.0e-6);
delay(0.2e-6);
zgradpulse(gzlvl1, gt1);
delay(200.0e-6);
/* xxxxxxxxxxxxxxxxxxxxxx 15N to 13CA TRANSFER xxxxxxxxxxxxxxxxxx */
rgpulse(pw,one,2.0e-6,0.0);
delay(0.2e-6);
zgradpulse(gzlvl2, gt2);
delay(200.0e-6);
dec2rgpulse(pwN,zero,0.0,0.0);
delay(kappa - POWER_DELAY - PWRF_DELAY - pwHd - 4.0e-6 - PRG_START_DELAY);
/* delays for h1waltzon subtracted */
h1waltzon("WALTZ16", widthHd, 0.0);
decphase(zero);
dec2phase(zero);
delay(tauc - kappa - WFG3_START_DELAY );
dec2rgpulse(2*pwN,zero,0.0,0.0);
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
dec2phase(zero);
delay(tauc - pwS3);
dec2rgpulse(pwN,zero,0.0,0.0);
h1waltzoff("WALTZ16", widthHd, 0.0);
decphase(zero);
delay(0.2e-6);
zgradpulse(gzlvl3, gt3);
delay(200.0e-6);
/* xxxxxxxxxxxxxxxxxxxxx 13CA to 13CO TRANSFER xxxxxxxxxxxxxxxxxxxxxxx */
c13pulse("ca", "co", "square", 90.0, zero, 0.0, 0.0);
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(taud - 2*POWER_DELAY - PRG_START_DELAY - PRG_STOP_DELAY
- 0.5*10.933*pwC);
decoff();
decprgoff();
decpower(pwClvl);
/* CHECK if this freq jump is needed */
set_c13offset("co"); /* change Dec1 carrier to Co */
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);
set_c13offset("ca"); /* change Dec1 carrier to Co */
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(taud - 2*POWER_DELAY
- PRG_STOP_DELAY - PRG_START_DELAY - 0.5*10.933*pwC);
decoff();
decprgoff();
decpower(pwClvl);
c13pulse("ca", "co", "square", 90.0, one, 0.0, 0.0);
set_c13offset("co"); /* change Dec1 carrier to Co */
delay(2.0e-7);
zgradpulse(gzlvl4, gt4);
delay(100.0e-6);
/* xxxxxxxxxxxxxxxx 13CO CHEMICAL SHIFT EVOLUTION xxxxxxxxxxxxxx */
c13pulse("co", "ca", "sinc", 90.0, t7, 0.0, 0.0);
if ((ni>1.0) && (tau1>0.0))
{
if (tau1-2.0*pwS2/PI-pwN-WFG3_START_DELAY-POWER_DELAY-2.0e-6 > 0.0)
{
delay(tau1-2.0*pwS2/PI-pwN-WFG3_START_DELAY-POWER_DELAY-2.0e-6);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
initval(1.0,v3);
decstepsize(sphase);
dcplrphase(v3);
delay(tau1-2.0*pwS2/PI-SAPS_DELAY-pwN-WFG3_STOP_DELAY-POWER_DELAY-2.0e-6);
}
else
{
delay(2.0*tau1);
delay(10.0e-6);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay (10.0e-6);
}
}
else
{
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
}
c13pulse("co", "ca", "sinc", 90.0, zero, 4.0e-6, 0.0);
dcplrphase(zero);
set_c13offset("ca"); /* set carrier to Ca */
decphase(t4);
delay(2.0e-7);
zgradpulse(gzlvl9, gt9);
delay(100.0e-6);
/* xxxxxxxxxxxxxx 13CO to 13CA TRANSFER and 13CA EVOLUTION xxxxxxxxxxxxxxxx */
c13pulse("ca", "co", "square", 90.0, t4, 2.0e-6, 0.0);
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(bigTC - tau2 - 3*POWER_DELAY - 4.0e-6 - WFG3_START_DELAY
- pwS4 - WFG3_STOP_DELAY - PRG_START_DELAY - PRG_STOP_DELAY
- pwS3/2 - 4.0e-6);
decoff();
decprgoff();
decpower(pwClvl);
c13pulse("co", "ca", "sinc", 180.0, zero, 4.0e-6, 0.0);
decphase(t5);
c13pulse("ca", "co", "square", 180.0, t5, 4.0e-6, 0.0);
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(bigTC -3*POWER_DELAY - 6.0e-6 -pwS3/2 - 2*pwN
- WFG_START_DELAY- pwS4- WFG_STOP_DELAY - PRG_START_DELAY
- PRG_STOP_DELAY - pwS1/2);
dec2rgpulse(2*pwN,zero,0.0,0.0);
delay(tau2);
decoff();
decprgoff();
decpower(pwClvl);
c13pulse("co", "ca", "sinc", 180.0, zero, 4.0e-6, 0.0);
decphase(one);
c13pulse("ca", "co", "square", 90.0, one, 2.0e-6, 0.0);
txphase(zero);
delay(2.0e-7);
zgradpulse(gzlvl11, gt11);
delay(100.0e-6);
/* Constant 15N period */
h1waltzon("WALTZ16", widthHd, 0.0);
dec2rgpulse(pwN,t1,2.0e-6,0.0);
dec2phase(t2);
delay(bigTN - tau3 + pwS3);
dec2rgpulse(2*pwN,t2,0.0,0.0);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0);
dec2phase(t3);
txphase(zero);
if (tau3 > (kappa + PRG_STOP_DELAY + pwHd + 2.0e-6))
{
delay(bigTN - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY
- 2.0*PWRF_DELAY - 2.0e-6);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay(tau3 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6 - POWER_DELAY
- PWRF_DELAY);
h1waltzoff("WALTZ16", widthHd, 0.0);
delay(kappa - gt5 - 2.0*GRADIENT_DELAY - 1.0e-4);
zgradpulse(gzlvl5, gt5);
delay(1.0e-4);
}
else if (tau3 > (kappa - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY
- 2.0*PWRF_DELAY - 2.0e-6))
{
delay(bigTN + tau3 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6
- POWER_DELAY - PWRF_DELAY);
h1waltzoff("WALTZ16", widthHd, 0.0);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay(kappa - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY
- 2.0*PWRF_DELAY - 2.0e-6 - gt5 - 2.0*GRADIENT_DELAY - 1.0e-4);
zgradpulse(gzlvl5, gt5);
delay(1.0e-4);
}
else if (tau3 > gt5 + 2.0*GRADIENT_DELAY + 1.0e-4)
{
delay(bigTN + tau3 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6
- POWER_DELAY - PWRF_DELAY);
h1waltzoff("WALTZ16", widthHd, 0.0);
delay(kappa - tau3 - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY
- 2.0*PWRF_DELAY - 2.0e-6);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay(tau3 - gt5 - 2.0*GRADIENT_DELAY - 1.0e-4);
zgradpulse(gzlvl5, gt5);
delay(1.0e-4);
}
else
{
delay(bigTN + tau3 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6
- POWER_DELAY - PWRF_DELAY);
h1waltzoff("WALTZ16", widthHd, 0.0);
delay(kappa - tau3 - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY
- 2.0*PWRF_DELAY - 2.0e-6 - gt5 - 2.0*GRADIENT_DELAY - 1.0e-4);
zgradpulse(gzlvl5, gt5); /* 2.0*GRADIENT_DELAY */
delay(1.0e-4);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay(tau3);
}
sim3pulse(pw,0.0,pwN,zero,zero,t3,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl6, gt6);
delay(2.0e-6);
dec2phase(zero);
delay(taub - gt6 - 2.2e-6);
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl6, gt6);
delay(200.0e-6);
delay(taub - gt6 - 200.2e-6);
txphase(one);
dec2phase(one);
sim3pulse(pw,0.0,pwN,one,zero,one,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl7, gt7);
delay(2.0e-6);
txphase(zero);
dec2phase(zero);
delay(taub - gt7 - 2.2e-6);
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl7, gt7);
delay(200.0e-6);
delay(taub - gt7 - 200.2e-6);
rgpulse(pw, zero, 0.0, 0.0);
delay(gt8 + 1.0e-4 + 50.2e-6 - 0.3*pw + 2.0*GRADIENT_DELAY
+ POWER_DELAY);
rgpulse(2*pw,zero,0.0,0.0);
dec2power(dpwr2);
decpower(dpwr);
zgradpulse(icosel*gzlvl8, gt8);
delay(50.2e-6);
/* rcvron(); */ /* Turn on receiver to warm up before acq */
/* BEGIN ACQUISITION */
status(C);
setreceiver(t6);
}
void pulsesequence()
{
char satflg[MAXSTR], stCshape[MAXSTR]; /* sech/tanh pulses from shapelib */
int icosel, t1_counter;
double
tau1, tau2, tau3, swTilt,
cos_hm1, cos_cm1, cos_cm2,
sw1 = getval("sw1"),
sw_hm1 = getval("sw_hm1"),
sw_cm1 = getval("sw_cm1"),
sw_cm2 = getval("sw_cm2"),
angle_hm1 = getval("angle_hm1"),
angle_cm1 = getval("angle_cm1"),
angle_cm2,
pwHs = getval("pwHs"),
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
rf0, /* maximum fine power when using pwC pulses */
rfst = 0.0, /* fine power for the stCshape pulse, initialised */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
lambda = getval("lambda"), /* J delay optimized for CH3 */
tauCH = 1/(4.0*getval("jch")), /* 1/4J J delay */
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");
getstr("satflg",satflg);
pwN=pwN*1.0; cos_cm2=0.0; angle_cm2=0.0;
/* LOAD PHASE TABLE */
settable(t1,1,phi1); settable(t3,2,phi3); settable(t9,8,phi9);
settable(t10,1,phi10); settable(t11,4,rec);
/* INITIALIZE VARIABLES */
/* 30 ppm sech pulse */
rf0 = 4095.0;
rfst = (compC*4095.0*pwC*4000.0*sqrt((4.5*sfrq/600.0+3.85)/0.41));
rfst = (int) (rfst + 0.5);
strcpy(stCshape, "stC30");
/* CHECK VALIDITY OF PARAMETER RANGES */
if((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'y' ))
{ text_error("incorrect dec2 decoupler flags! Should be 'nnn' "); psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y'))
{ text_error("incorrect dec decoupler flags! Should be 'nny' "); psg_abort(1); }
if( (dpwr > 52) && (dm[C]=='y'))
{ text_error("don't fry the probe, DPWR 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;
if (phase1 == 1) {; } /* C+/- */
else if (phase1 == 2) { tsadd (t1, 1, 4); } /* S+/- */
icosel=1;
if ( (phase2 == 1) || (phase2 == 3) ) { tsadd(t10,2,4); icosel = 1; }
else { icosel = -1; }
if (t1_counter % 2) { tsadd(t1,2,4); tsadd(t11,2,4); } /* PZ TPPI */
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 PULSE SEQUENCE */
status(A);
delay(d1);
rcvroff();
txphase(zero); obspower(tpwr);
decphase(zero); decpower(pwClvl); decpwrf(rf0);
dec2phase(zero); dec2power(pwNlvl);
decoffset(dof);
obsoffset(satfrq);
if (satflg[A] == 'y')
{
obspower(satpwr);
rgpulse(satdly, zero, 0.0, 0.0);
obspower(tpwr);
}
if (satflg[A] == 'y')
{
shiftedpulse("sinc", pwHs, 90.0, 0.0, zero, 2.0e-6, 2.0e-6);
}
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, one, 2.0e-6, 2.0e-6);
}
decrgpulse(pwC, one, 2.0e-6, 2.0e-6);
zgradpulse(0.7*gzlvl0, gt0);
txphase(t1);
obsoffset(tof);
delay(gstab);
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);
}
zgradpulse(gzlvl3, gt3);
delay(tauCH - gt3 - 4.0e-6);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6);
delay(tauCH - gt3 - gstab -4.0e-6);
zgradpulse(gzlvl3, gt3);
txphase(one);
delay(gstab);
rgpulse(pw, one, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl4, gt4);
obsoffset(satfrq);
decphase(t3);
delay(gstab);
decrgpulse(pwC, t3, 4.0e-6, 2.0e-6);
/*================== Carbon evolution ===============*/
txphase(zero); decphase(zero);
if ((phase2 ==1) || (phase2 ==2)) { delay(tau2 + tau3); }
else { delay(tau3); }
rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6);
if ((phase2 == 1) || (phase2 ==2)) { delay(tau2 + tau3); }
else { delay(tau3); }
zgradpulse(-1.0*gzlvl1, gt1/2);
decphase(t9);
delay(gstab - 2.0*GRADIENT_DELAY);
decrgpulse(2.0*pwC, t9, 2.0e-6, 2.0e-6);
if ((phase2 == 3) || (phase2 ==4)) { delay(tau2); }
rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6);
if ((phase2 == 3) || (phase2 ==4)) { delay(tau2); }
zgradpulse(gzlvl1, gt1/2);
decphase(t10);
delay(gstab -2.0*GRADIENT_DELAY );
/*================== End of Carbon evolution ===============*/
simpulse(pw, pwC, zero, t10, 2.0e-6, 2.0e-6);
decphase(zero);
zgradpulse(gzlvl5, gt5);
delay(lambda - 1.5*pwC - gt5 - 4.0e-6);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6);
delay(lambda - 1.5*pwC - gt5 - gstab -4.0e-6);
zgradpulse(gzlvl5, gt5);
txphase(one); decphase(one);
delay(gstab);
simpulse(pw, pwC, one, one, 2.0e-6, 2.0e-6);
txphase(zero);
decphase(zero);
zgradpulse(gzlvl6, gt6);
delay(tauCH - 1.5*pwC - gt6 -4.0e-6);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6);
delay(tauCH - pwC - 0.5*pw - gt6 -gstab -4.0e-6);
zgradpulse(gzlvl6, gt6);
delay(gstab);
rgpulse(pw, zero, 2.0e-6, 2.0e-6);
delay((gt1/4.0) + gstab -2.0e-6 - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6);
decpower(dpwr); /* POWER_DELAY */
zgradpulse(icosel*gzlvl2, gt1/4.0); /* 2.0*GRADIENT_DELAY */
delay(gstab);
status(C);
setreceiver(t11);
}
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 f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
COrefoc[MAXSTR],
TROSY[MAXSTR]; /* do TROSY on N15 and H1 */
int t1_counter, /* used for states tppi in t1 */
t2_counter, /* used for states tppi in t2 */
ni2 = getval("ni2");
double d2_init=0.0, /* used for states tppi in t1 */
d3_init=0.0, /* used for states tppi in t2 */
tau1, /* t1 delay */
timeTN = getval("timeTN"), /* constant time for 15N evolution */
timeNCA = getval("timeNCA"),
timeC = getval("timeC"),
lambda = 1.0/(4.0*getval("JNH")),
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
pwS1, /* length of square 90 on Ca */
phshift, /* phase shift induced on Ca by 180 on CO in middle of t1 */
pwS2, /* length of 180 on CO */
pwS = getval("pwS"), /* used to change 180 on CO in t1 for 1D calibrations */
pwZ, /* the largest of pwS2 and 2.0*pwN */
pwZ1, /* the largest of pwS2 and 2.0*pwN for 1D experiments */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3");
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("COrefoc",COrefoc);
getstr("TROSY",TROSY);
/* LOAD PHASE TABLE */
settable(t3,2,phi3);
settable(t4,1,phx);
settable(t5,4,phi5);
if (TROSY[A]=='y')
{settable(t8,1,phy);
settable(t9,1,phx);
settable(t10,1,phy);
settable(t11,1,phx);
settable(t12,4,recT);}
else
{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;
pwHs = 1.7e-3*500.0/sfrq; /* length of H2O flipback, 1.7ms at 500 MHz*/
widthHd = 34.0; /* bandwidth of H1 WALTZ16 decoupling, 7.3 kHz at 600 MHz */
pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */
/* get calculated pulse lengths of shaped C13 pulses */
pwS1 = c13pulsepw("co", "ca", "sinc", 90.0);
pwS2 = c13pulsepw("ca", "co", "square", 180.0);
/* get calculated pulse lengths of shaped C13 pulses
pwS1 = c13pulsepw("ca", "co", "square", 90.0);
pwS2 = c13pulsepw("co", "ca", "sinc", 180.0); */
/* the 180 pulse on CO at the middle of t1 */
if ((ni2 > 0.0) && (ni == 1.0)) ni = 0.0;
if (pwS2 > 2.0*pwN) pwZ = pwS2; else pwZ = 2.0*pwN;
if ((pwS==0.0) && (pwS2>2.0*pwN)) pwZ1=pwS2-2.0*pwN; else pwZ1=0.0;
if ( ni > 1 ) pwS = 180.0;
if ( pwS > 0 ) phshift = 130.0;
else phshift = 130.0;
/* 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[C] == 'y' )
{ printf("incorrect dec3 decoupler flags! Should be 'nyn' or '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 ( TROSY[A]=='y' && dm2[C] == 'y')
{ text_error("Choose either TROSY='n' or dm2='n' ! "); psg_abort(1);}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2) tsadd(t3,1,4);
if (TROSY[A]=='y')
{ if (phase2 == 2) icosel = +1;
else {tsadd(t4,2,4); tsadd(t10,2,4); icosel = -1;}
}
else { if (phase2 == 2) {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(t3,2,4); tsadd(t12,2,4); }
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); }
/* BEGIN PULSE SEQUENCE */
status(A);
delay(d1);
if (dm3[B]=='y') lk_hold();
rcvroff();
set_c13offset("co");
obsoffset(tof);
obspower(tpwr);
obspwrf(4095.0);
decpower(pwClvl);
decpwrf(4095.0);
dec2power(pwNlvl);
txphase(zero);
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, 0.5e-3);
delay(1.0e-4);
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
delay(5.0e-4);
rgpulse(pw,zero,0.0,0.0); /* 1H pulse excitation */
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);
if (TROSY[A]=='y')
{txphase(two);
shiftedpulse("sinc", pwHs, 90.0, 0.0, two, 2.0e-6, 0.0);
zgradpulse(gzlvl3, gt3);
delay(2.0e-4);
dec2rgpulse(pwN, zero, 0.0, 0.0);
delay(0.5*kappa - 2.0*pw);
rgpulse(2.0*pw, two, 0.0, 0.0);
decphase(zero);
dec2phase(zero);
delay(timeTN - 0.5*kappa - WFG3_START_DELAY);
}
else
{txphase(zero);
shiftedpulse("sinc", pwHs, 90.0, 0.0, zero, 2.0e-6, 0.0);
zgradpulse(gzlvl3, gt3);
delay(2.0e-4);
dec2rgpulse(pwN, zero, 0.0, 0.0);
delay(kappa - POWER_DELAY - PWRF_DELAY - pwHd - 4.0e-6 - PRG_START_DELAY);
/* delays for h1waltzon subtracted */
h1waltzon("WALTZ16", widthHd, 0.0);
decphase(zero);
dec2phase(zero);
delay(timeTN - kappa - WFG3_START_DELAY);
}
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); /* pwS2 */
delay(timeNCA - timeTN - timeC);
dec2rgpulse(2.0*pwN,zero,0.0,0.0);
c13pulse("ca", "co", "sinc", 180.0, zero, 0.0, 0.0);
decphase(zero);
delay(timeNCA - timeC + 1.3*pwN);
c13pulse("co", "ca", "sinc", 90.0, zero, 0.0, 0.0); /* pwS1 */
delay(timeC);
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, 0.0, 0.0); /* pwS2 */
delay(timeC);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
c13pulse("co", "ca", "sinc", 90.0, one, 0.0, 0.0); /* pwS1 */
dec2rgpulse(pwN, zero, 0.0, 0.0);
if (TROSY[A]=='n') h1waltzoff("WALTZ16", widthHd, 0.0);
zgradpulse(gzlvl3, gt3);
delay(2.0e-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);}
h1waltzon("WALTZ16", widthHd, 0.0);
/* xxxxxxxxxxxxxxxxxxxxxx 13Ca EVOLUTION xxxxxxxxxxxxxxxxxx */
set_c13offset("ca");
c13pulse("ca", "co", "square", 90.0, t3, 2.0e-6, 0.0); /* pwS1 */
decphase(zero);
if ((ni>1.0) && (tau1>0.0)) /* total 13C evolution equals d2 exactly */
{
/* 2.0*pwS1/PI compensates for evolution at 64% rate during 90 */
if (tau1 - 2.0*pwS1/PI - WFG3_START_DELAY - 0.5*pwZ - 2.0e-6
- 2.0*PWRF_DELAY - 2.0*POWER_DELAY > 0.0)
{
delay(tau1 - 2.0*pwS1/PI - WFG3_START_DELAY - 0.5*pwZ - 2.0e-6 - 2.0*PWRF_DELAY - 2.0*POWER_DELAY);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0);
initval(phshift, v3);
decstepsize(1.0);
dcplrphase(v3);
delay(tau1 - 2.0*pwS1/PI - SAPS_DELAY - 0.5*pwZ - WFG_START_DELAY - 2.0e-6 - 2.0*PWRF_DELAY - 2.0*POWER_DELAY);
}
else
{
initval(180.0, v3);
decstepsize(1.0);
dcplrphase(v3);
delay(2.0*tau1 - 4.0*pwS1/PI - SAPS_DELAY - WFG_START_DELAY - 2.0e-6 - PWRF_DELAY - POWER_DELAY);
}
/* delay(tau1);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0);
delay(tau1);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0);*/
}
else if (ni==1.0)
{
delay(10.0e-6 + SAPS_DELAY + 0.5*pwZ1 + WFG_START_DELAY);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, pwS, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0);
initval(phshift, v3);
decstepsize(1.0);
dcplrphase(v3);
delay(10.0e-6 + WFG3_START_DELAY + 0.5*pwZ1);
}
else
{
delay(10.0e-6);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0);
delay(10.0e-6);
/* delay(tau1);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0);
delay(tau1);
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0); */
}
decphase(t5);
c13pulse("ca", "co", "square", 90.0, t5, 2.0e-6, 0.0); /* pwS1 */
h1waltzoff("WALTZ16", widthHd, 0.0);
if(dm3[B] == 'y') /*optional 2H decoupling off */
{dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank();}
set_c13offset("co");
/* xxxxxxxxxxxxxxxxxxxx N15 EVOLUTION & SE TRAIN xxxxxxxxxxxxxxxxxxxxxxx */
ihn_evol_se_train("co", "ca"); /* common part of sequence in bionmr.h */
if (dm3[B] == 'y') lk_sample();
}
pulsesequence()
{
char sel_flg[MAXSTR],
autocal[MAXSTR],
glyshp[MAXSTR];
int icosel, t1_counter, ni = getval("ni");
double
d2_init=0.0,
tau1, tau2,
tau3,
glypwr,glypwrf, /* Power levels for Cgly selective 90 */
pwgly, /* Pulse width for Cgly selective 90 */
waltzB1 = getval("waltzB1"), /* 1H decoupling strength (in Hz) */
timeTN = getval("timeTN"), /* constant time for 15N evolution */
tauCaCb = getval("tauCaCb"),
tauNCa = getval("tauNCa"),
tauNCo = getval("tauNCo"),
tauCaCo = getval("tauCaCo"),
compH = getval("compH"), /* adjustment for H1 amplifier compression */
tpwrs, /* power for the pwHs ("H2Osinc") pulse */
bw,ppm,
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
compC = getval("compC"), /* amplifier compression 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 */
dpwr2 = getval("dpwr2"), /* power for N15 decoupling */
pwCa90, /* length of square 90 on Ca */
pwCa180,
pwCab90,
pwCab180,
phshift, /* phase shift induced on Ca by 180 on CO in middle of t1 */
pwCO180, /* length of 180 on CO */
pwS = getval("pwS"), /* used to change 180 on CO in t1 for 1D calibrations */
pwZ, /* the largest of pwCO180 and 2.0*pwN */
pwZ1, /* the largest of pwCO180 and 2.0*pwN for 1D experiments */
sw1 = getval("sw1"),
swCb = getval("swCb"),
swCa = getval("swCa"),
swN = getval("swN"),
swTilt, /* This is the sweep width of the tilt vector */
cos_N, cos_Ca, cos_Cb,
angle_N, angle_Ca, angle_Cb, /* angle_N is calculated automatically */
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"),
gt10= getval("gt10"), gzlvl10= getval("gzlvl10"),
gt11= getval("gt11"), gzlvl11= getval("gzlvl11"),
gt12= getval("gt12"), gzlvl12= getval("gzlvl12");
angle_N = 0;
glypwr = getval("glypwr");
pwgly = getval("pwgly");
tau1 = 0;
tau2 = 0;
tau3 = 0;
cos_N = 0;
cos_Cb = 0;
cos_Ca = 0;
getstr("autocal", autocal);
getstr("glyshp", glyshp);
getstr("sel_flg",sel_flg);
pwHs = getval("pwHs"); /* H1 90 degree pulse length at tpwrs */
/* LOAD PHASE TABLE */
settable(t2,1,phy);
settable(t3,2,phi3); settable(t4,1,phx); settable(t5,4,phi5);
settable(t8,1,phy); 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;
/* 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 */
pwHs = 1.7e-3*500.0/sfrq;
widthHd = 2.861*(waltzB1/sfrq); /* bandwidth of H1 WALTZ16 decoupling in ppm */
pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */
/* get calculated pulse lengths of shaped C13 pulses */
pwCa90 = c13pulsepw("ca", "co", "square", 90.0);
pwCa180 = c13pulsepw("ca", "co", "square", 180.0);
pwCO180 = c13pulsepw("co", "cab", "sinc", 180.0);
pwCab90 = c13pulsepw("cab","co", "square", 90.0);
pwCab180= c13pulsepw("cab","co", "square", 180.0);
/* the 180 pulse on CO at the middle of t1 */
if (pwCO180 > 2.0*pwN) pwZ = pwCO180; else pwZ = 2.0*pwN;
if ((pwS==0.0) && (pwCO180>2.0*pwN)) pwZ1=pwCO180-2.0*pwN; else pwZ1=0.0;
if ( ni > 1 ) pwS = 180.0;
if ( pwS > 0 ) phshift = 320.0;
else phshift = 0.0;
/* CHECK VALIDITY OF PARAMETER RANGES */
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[C] == 'y' )
{ printf("incorrect dec3 decoupler flags! Should be 'nyn' or '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);}
/* PHASES AND INCREMENTED TIMES */
/* Set up angles and phases */
angle_Cb=getval("angle_Cb"); cos_Cb=cos(PI*angle_Cb/180.0);
angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0);
if ( (angle_Cb < 0) || (angle_Cb > 90) )
{ printf ("angle_Cb must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( (angle_Ca < 0) || (angle_Ca > 90) )
{ printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( 1.0 < (cos_Cb*cos_Cb + cos_Ca*cos_Ca) )
{
printf ("Impossible angles.\n"); psg_abort(1);
}
else
{
cos_N=sqrt(1.0- (cos_Cb*cos_Cb + cos_Ca*cos_Ca));
angle_N = 180.0*acos(cos_N)/PI;
}
swTilt=swCb*cos_Cb + swCa*cos_Ca + swN*cos_N;
if (ix ==1)
{
printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n");
printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt);
printf ("Angle_Cb:\t%6.2f\n", angle_Cb);
printf ("Angle_Ca:\t%6.2f\n", angle_Ca);
printf ("Angle_N :\t%6.2f\n", angle_N );
}
/* Set up hyper complex */
/* sw1 is used as symbolic index */
if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); }
if (ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if (t1_counter % 2) { tsadd(t8,2,4); tsadd(t12,2,4); }
if (phase1 == 1) { ;} /* CC */
else if (phase1 == 2) { tsadd(t3,3,4); tsadd(t2,3,4);} /* SC */
else if (phase1 == 3) { tsadd(t5,1,4); } /* CS */
else if (phase1 == 4) { tsadd(t3,3,4); tsadd(t2,3,4); tsadd(t5,1,4);} /* SS */
else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); }
if (phase2 == 2) { tsadd(t10,2,4); icosel = +1; } /* N */
else icosel = -1;
tau1 = 1.0*t1_counter*cos_Cb/swTilt;
tau2 = 1.0*t1_counter*cos_Ca/swTilt;
tau3 = 1.0*t1_counter*cos_N/swTilt;
tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0;
/* CHECK VALIDITY OF PARAMETER RANGES */
if (0.5*ni*(cos_N/swTilt) > timeTN - WFG3_START_DELAY)
{ printf(" ni is too big. Make ni equal to %d or less.\n",
((int)((timeTN - WFG3_START_DELAY)*2.0*swTilt/cos_N))); psg_abort(1);}
/* BEGIN PULSE SEQUENCE */
status(A);
delay(d1);
if ( dm3[B] == 'y' ) lk_hold();
rcvroff();
obsoffset(tof); obspower(tpwr); obspwrf(4095.0);
set_c13offset("cab"); decpower(pwClvl); decpwrf(4095.0);
dec2power(pwNlvl);
txphase(zero); delay(1.0e-5);
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, gt0);
delay(gstab);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, gt0);
delay(gstab);
txphase(one); delay(1.0e-5);
shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 0.0);
txphase(zero); decphase(zero); dec2phase(zero);
delay(2.0e-6);
/* pulse sequence starts */
rgpulse(pw,zero,0.0,0.0); /* 1H pulse excitation */
dec2phase(zero);
zgradpulse(gzlvl3, gt3);
delay(lambda - gt3);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
if (sel_flg[A] == 'n') txphase(three);
else txphase(one);
zgradpulse(gzlvl3, gt3);
delay(lambda - gt3);
if (sel_flg[A] == 'n')
{
rgpulse(pw, three, 0.0, 0.0);
txphase(zero);
zgradpulse(gzlvl4, gt4); /* Crush gradient G4 */
delay(gstab);
/* Begin of N to Ca transfer */
dec2rgpulse(pwN, one, 0.0, 0.0);
decphase(zero); dec2phase(zero);
delay(tauNCo - pwCO180/2 - 2.0e-6 - WFG3_START_DELAY);
}
else /* active suppresion */
{
rgpulse(pw,one,2.0e-6,0.0);
initval(1.0,v6); dec2stepsize(45.0); dcplr2phase(v6);
zgradpulse(gzlvl4, gt4); /* Crush gradient G4 */
delay(gstab);
/* Begin of N to Ca transfer */
dec2rgpulse(pwN,one,0.0,0.0);
dcplr2phase(zero); /* SAPS_DELAY */
delay(1.34e-3 - SAPS_DELAY - 2.0*pw);
rgpulse(pw,one,0.0,0.0);
rgpulse(2.0*pw,zero,0.0,0.0);
rgpulse(pw,one,0.0,0.0);
delay(tauNCo - pwCO180/2 - 1.34e-3 - 2.0*pw - WFG3_START_DELAY);
}
/* Begin transfer from HzNz to N(i)zC'(i-1)zCa(i)zCa(i-1)z */
c13pulse("co", "cab", "sinc", 180.0, zero, 2.0e-6, 0.0);
delay(tauNCa - tauNCo - pwCO180/2 - WFG3_START_DELAY -
WFG3_STOP_DELAY - 2.0e-6);
/* WFG3_START_DELAY */
sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
delay(tauNCa - 2.0e-6 - WFG3_STOP_DELAY);
dec2rgpulse(pwN, zero, 0.0, 0.0);
/* End transfer from HzNz to N(i)zC'(i-1)zCa(i)zCa(i-1)z */
zgradpulse(gzlvl5, gt5);
delay(gstab);
/* Begin removal of Ca(i-1) */
c13pulse("co", "cab", "sinc", 90.0, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl6, gt6);
delay(tauCaCo - gt6 - pwCab180 - pwCO180/2 - 6.0e-6);
c13pulse("cab","co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
c13pulse("co","cab", "sinc", 180.0, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl6, gt6);
delay(tauCaCo - gt6 - pwCab180 - pwCO180/2 - 6.0e-6);
c13pulse("cab","co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
c13pulse("co", "cab", "sinc", 90.0, one, 2.0e-6, 2.0e-6);
/* End removal of Ca(i-1) */
/* xx Selective glycine pulse xx */
set_c13offset("gly");
setautocal();
if (autocal[A] == 'y')
{
if(FIRST_FID)
{
ppm = getval("dfrq"); bw=9*ppm;
gly90 = pbox_make("gly90","eburp1",bw,0.0,compC*pwC,pwClvl);
/* Gly selective 90 with null at 50ppm */
}
pwgly=gly90.pw; glypwr=gly90.pwr; glypwrf=gly90.pwrf;
decpwrf(glypwrf);
decpower(glypwr);
decshaped_pulse("gly90",pwgly,zero,2.0e-6,0.0);
}
else
{
decpwrf(4095.0);
decpower(glypwr);
decshaped_pulse(glyshp,pwgly,zero,2.0e-6,0.0);
}
/* xx End of glycine selecton xx */
zgradpulse(gzlvl7, gt7);
set_c13offset("cab");
delay(gstab);
decphase(t3);
if ( dm3[B] == 'y' ) /* begins optional 2H decoupling */
{
dec3unblank();
dec3rgpulse(1/dmf3,one,10.0e-6,2.0e-6);
dec3unblank();
dec3phase(zero);
delay(2.0e-6);
setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
}
/* ========== Ca to Cb transfer =========== */
c13pulse("cab", "co", "square", 90.0, t3, 2.0e-6, 2.0e-6);
decphase(zero);
delay(tauCaCb - 4.0e-6);
c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6);
decphase(t2);
delay(tauCaCb - 4.0e-6 );
/* xxxxxxxxxxxxxxxxxxxxxx 13Cb EVOLUTION xxxxxxxxxxxxxxxxxx */
c13pulse("cab", "co", "square", 90.0, t2, 2.0e-6, 0.0); /* pwCa90 */
decphase(zero);
if ((ni>1.0) && (tau1>0.0))
{
if (tau1 - 2.0*pwCab90/PI - WFG_START_DELAY - pwN - 2.0e-6
- PWRF_DELAY - POWER_DELAY > 0.0)
{
delay(tau1 - 2.0*pwCab90/PI - pwN - 2.0e-6 );
dec2rgpulse(2.0*pwN, zero, 2.0e-6, 0.0);
delay(tau1 - 2.0*pwCab90/PI - pwN - WFG_START_DELAY
- 2.0e-6 - PWRF_DELAY - POWER_DELAY);
}
else
{
tsadd(t12,2,4);
delay(2.0*tau1);
delay(10.0e-6); /* WFG_START_DELAY */
sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
delay(10.0e-6);
}
}
else
{
tsadd(t12,2,4);
delay(10.0e-6); /* WFG_START_DELAY */
sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
delay(10.0e-6);
}
decphase(one);
c13pulse("cab", "co", "square", 90.0, one, 2.0e-6, 0.0); /* pwCa90 */
/* xxxxxxxxxxx End of 13Cb EVOLUTION - Start 13Ca EVOLUTION xxxxxxxxxxxx */
decphase(zero);
delay(tau2);
sim3_c13pulse("", "co", "cab", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
decphase(zero);
delay(tauCaCb - 2*pwN - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY -
2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6 );
c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 0.0);
delay(tauCaCb- tau2 - pwCO180 - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY
-2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6);
c13pulse("co", "cab", "sinc", 180.0, zero, 2.0e-6, 0.0);
decphase(t5);
c13pulse("cab", "co", "square", 90.0, t5, 2.0e-6, 0.0);
/* xxxxxxxxxxxxxxxxxxx End of 13Ca EVOLUTION xxxxxxxxxxxxxxxxxx */
if ( dm3[B] == 'y' ) /* turns off 2H decoupling */
{
dec3rgpulse(1/dmf3,three,2.0e-6,2.0e-6);
dec3blank();
setstatus(DEC3ch, FALSE, 'c', FALSE, dmf3);
dec3blank();
}
/* xxxxxxxxxxxxxxxxxxxx N15 EVOLUTION & SE TRAIN xxxxxxxxxxxxxxxxxxxxxxx */
dcplrphase(zero); dec2phase(t8);
zgradpulse(gzlvl10, gt10);
delay(gstab);
dec2rgpulse(pwN, t8, 2.0e-6, 0.0);
c13pulse("co", "cab", "sinc", 180.0, zero, 2.0e-6, 0.0); /*pwCO180*/
decphase(zero); dec2phase(t9);
delay(timeTN - pwCO180 - WFG3_START_DELAY - tau3 - 4.0e-6);
/* WFG3_START_DELAY */
sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, t9, 2.0e-6, 2.0e-6);
c13pulse("co", "cab", "sinc", 180.0, zero, 2.0e-6, 0.0); /*pwCO180*/
dec2phase(t10);
txphase(t4);
delay(timeTN - pwCO180 + tau3 - 500.0e-6 - gt1 - 2.0*GRADIENT_DELAY-
WFG_START_DELAY - WFG_STOP_DELAY );
delay(0.2e-6);
zgradpulse(gzlvl1, gt1);
delay(gstab);
sim3pulse(pw, 0.0, pwN, t4, zero, t10, 0.0, 0.0);
txphase(zero); dec2phase(zero);
zgradpulse(gzlvl11, gt11);
delay(lambda - 1.3*pwN - gt11);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl11, gt11); txphase(one);
dec2phase(t11);
delay(lambda - 1.3*pwN - gt11);
sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0);
txphase(zero); dec2phase(zero);
zgradpulse(gzlvl12, gt12);
delay(lambda - 1.3*pwN - gt12);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
dec2phase(zero);
zgradpulse(gzlvl12, gt12);
delay(lambda - 1.3*pwN - gt12);
sim3pulse(pw, 0.0, pwN, zero, zero, zero, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4 + 2.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, 0.0);
dec2power(dpwr2); /* POWER_DELAY */
zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */
statusdelay(C, 1.0e-4 );
setreceiver(t12);
if (dm3[B]=='y') lk_sample();
}
pulsesequence()
{
/* DECLARE VARIABLES */
char satmode[MAXSTR],
fscuba[MAXSTR],
cbdecseq[MAXSTR],
chirp_shp[MAXSTR], /* name of variable containing name of Pbox shape */
fco180[MAXSTR], /* Flag for checking sequence */
fca180[MAXSTR], /* Flag for checking sequence */
sel_flg[MAXSTR];
int icosel,
ni = getval("ni"),
t1_counter; /* used for states tppi in t1 */
double d2_init=0.0, /* used for states tppi in t1 */
tau1, /* t1 delay */
tau2, /* t2 delay */
tau3, /* t2 delay */
taua, /* ~ 1/4JNH = 2.25 ms */
taub, /* ~ 1/4JNH = 2.25 ms */
zeta, /* time for C'-N to refocuss set to 0.5*24.0 ms */
bigTN, /* nitrogen T period */
BigT1, /* delay to compensate for gradient gt5 */
satpwr, /* low level 1H trans.power for presat */
sw1, /* sweep width in f1 */
sw2, /* sweep width in f2 */
cophase, /* phase correction for CO evolution */
caphase, /* phase correction for Ca evolution */
cbpwr, /* power level for selective CB decoupling */
cbdmf, /* pulse width for selective CB decoupling */
cbres, /* decoupling resolution of CB decoupling */
pwS1, /* length of 90 on Ca */
pwS2, /* length of 90 on CO */
pwS3, /* length of 180 on Ca */
pwS4, /* length of 180 on CO */
pwS5, /* CHIRP inversion pulse on CO and CA */
pwrS5=0.0, /* power of CHIRP pulse */
gt1,
gt2,
gt3,
gt4,
gt5,
gt6,
gt7,
gt8,
gt9,
gstab,
gzlvl1,
gzlvl2,
gzlvl3,
gzlvl4,
gzlvl5,
gzlvl6,
gzlvl7,
gzlvl8,
gzlvl9,
compH = getval("compH"), /* adjustment for amplifier compression */
pwHs = getval ("pwHs"), /* H1 90 degree pulse at tpwrs */
tpwrs, /* power for pwHs ("H2osinc") pulse */
waltzB1 = getval("waltzB1"),
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
compC = getval("compC"), /* ampl. compression */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
swCa = getval("swCa"),
swCO = getval("swCO"),
swN = getval("swN"),
swTilt, /* This is the sweep width of the tilt vector */
cos_N, cos_CO, cos_Ca,
angle_N, angle_CO, angle_Ca;
angle_N=0.0;
/* LOAD VARIABLES */
getstr("satmode",satmode);
getstr("fco180",fco180);
getstr("fca180",fca180);
getstr("fscuba",fscuba);
getstr("sel_flg",sel_flg);
taua = getval("taua");
taub = getval("taub");
zeta = getval("zeta");
bigTN = getval("bigTN");
BigT1 = getval("BigT1");
tpwr = getval("tpwr");
satpwr = getval("tsatpwr");
dpwr = getval("dpwr");
sw1 = getval("sw1");
sw2 = getval("sw2");
cophase = getval("cophase");
caphase = getval("caphase");
gt1 = getval("gt1");
gt2 = getval("gt2");
gt3 = getval("gt3");
gt4 = getval("gt4");
gt5 = getval("gt5");
gt6 = getval("gt6");
gt7 = getval("gt7");
gt8 = getval("gt8");
gt9 = getval("gt9");
gstab = getval("gstab");
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");
/* Load variable */
cbpwr = getval("cbpwr");
cbdmf = getval("cbdmf");
cbres = getval("cbres");
tau1 = 0;
tau2 = 0;
tau3 = 0;
cos_N = 0;
cos_CO = 0;
cos_Ca = 0;
getstr("cbdecseq", cbdecseq);
/* LOAD PHASE TABLE */
settable(t1,2,phi1);
settable(t2,2,phi2);
settable(t3,1,phi3);
settable(t4,8,phi4);
settable(t5,4,phi5);
settable(t6,8,rec);
/* get calculated pulse lengths of shaped C13 pulses */
pwS1 = c13pulsepw("ca", "co", "square", 90.0);
pwS2 = c13pulsepw("co", "ca", "sinc", 90.0);
pwS3 = c13pulsepw("ca","co","square",180.0);
pwS4 = c13pulsepw("co","ca","sinc",180.0);
/*this section creates the chirp pulse inverting both co and ca*/
/*Pcoca180 is the name of the shapelib file created */
/*chirp180 is a file produced by Pbox psg containing parameter values from shape*/
strcpy(chirp_shp,"Pcoca180");
if (FIRST_FID) /* make shape once */
chirp180 = pbox(chirp_shp, CHIRP180, CHIRP180ps, dfrq, compC*pwC, pwClvl);
pwrS5 = chirp180.pwr; /* get pulse power from file */
pwS5 = chirp180.pw; /* get pulse width from file */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/
tpwrs = (int) (tpwrs); /*power than a square pulse */
widthHd = 2.681*waltzB1/sfrq; /* bandwidth of H1 WALTZ16 decoupling */
pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */
/* CHECK VALIDITY OF PARAMETER RANGES */
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! Should be 'nnn' ");
psg_abort(1);
}
if( satpwr > 6 )
{
printf("SATPWR 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( pwClvl > 62 )
{
printf("don't fry the probe, pwClvl 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( gt3 > 2.5e-3 )
{
printf("gt3 is too long\n");
psg_abort(1);
}
if( gt1 > 10.0e-3 || gt2 > 10.0e-3 || gt4 > 10.0e-3 || gt5 > 10.0e-3
|| gt6 > 10.0e-3 || gt7 > 10.0e-3 || gt8 > 10.0e-3
|| gt9 > 10.0e-3)
{
printf("gt values are too long. Must be < 10.0e-3 or gt11=50us\n");
psg_abort(1);
}
/* PHASES AND INCREMENTED TIMES */
/* Set up angles and phases */
angle_CO=getval("angle_CO"); cos_CO=cos(PI*angle_CO/180.0);
angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0);
if ( (angle_CO < 0) || (angle_CO > 90) )
{ printf ("angle_CO must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( (angle_Ca < 0) || (angle_Ca > 90) )
{ printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( 1.0 < (cos_CO*cos_CO + cos_Ca*cos_Ca) )
{
printf ("Impossible angles.\n"); psg_abort(1);
}
else
{
cos_N=sqrt(1.0- (cos_CO*cos_CO + cos_Ca*cos_Ca));
angle_N = 180.0*acos(cos_N)/PI;
}
swTilt=swCO*cos_CO + swCa*cos_Ca + swN*cos_N;
if (ix ==1)
{
printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n");
printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt);
printf ("Anlge_CO:\t%6.2f\n", angle_CO);
printf ("Anlge_Ca:\t%6.2f\n", angle_Ca);
printf ("Anlge_N :\t%6.2f\n", angle_N );
}
/* Set up hyper complex */
/* sw1 is used as symbolic index */
if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); }
if (ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if (t1_counter % 2) { tsadd(t2,2,4); tsadd(t6,2,4); }
if (phase1 == 1) { ;} /* CC */
else if (phase1 == 2) { tsadd(t1,1,4);} /* SC */
else if (phase1 == 3) { tsadd(t5,1,4); } /* CS */
else if (phase1 == 4) { tsadd(t1,1,4); tsadd(t5,1,4); } /* SS */
else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); }
if (phase2 == 2) { tsadd(t4,2,4); icosel = +1; } /* N */
else icosel = -1;
tau1 = 1.0*t1_counter*cos_CO/swTilt;
tau2 = 1.0*t1_counter*cos_Ca/swTilt;
tau3 = 1.0*t1_counter*cos_N/swTilt;
tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0;
/* CHECK VALIDITY OF PARAMETER RANGES */
if (bigTN - 0.5*ni*(cos_N/swTilt) < 0.2e-6)
{ printf(" ni is too big. Make ni equal to %d or less.\n",
((int)((bigTN )*2.0*swTilt/cos_N))); psg_abort(1);}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
set_c13offset("co"); /* set Dec1 carrier at Co */
obspower(satpwr); /* Set transmitter power for 1H presaturation */
obspwrf(4095.0);
decpower(pwClvl); /* Set Dec1 power for hard 13C pulses */
decpwrf(4095.0);
dec2power(pwNlvl); /* Set Dec2 power for 15N hard pulses */
dec2pwrf(4095.0);
/* Presaturation Period */
if (satmode[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(one);
dec2phase(zero);
delay(1.0e-5);
/* Begin Pulses */
status(B);
rcvroff();
lk_hold();
delay(20.0e-6);
shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 2.0e-6);
txphase(zero);
rgpulse(pw,zero,0.0,0.0); /* 90 deg 1H pulse */
delay(0.2e-6);
zgradpulse(gzlvl1, gt1);
delay(2.0e-6);
delay(taua - gt1 - 2.2e-6); /* taua <= 1/4JNH */
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
txphase(three); dec2phase(zero); decphase(zero);
delay(0.2e-6);
zgradpulse(gzlvl1, gt1);
delay(gstab);
delay(taua - gt1 - gstab - 2.0e-6);
if(sel_flg[A] == 'n') {
rgpulse(pw,three,2.0e-6,0.0);
delay(0.2e-6);
zgradpulse(gzlvl2, gt2);
delay(gstab);
dec2rgpulse(pwN,zero,0.0,0.0);
decpower(pwrS5);
delay( zeta -POWER_DELAY);
dec2rgpulse(2.0*pwN,zero,0.0,0.0);
decshapedpulse(chirp_shp, pwS5, zero, 0.0, 0.0);
decpower(pwClvl);
delay(zeta - pwS5 - POWER_DELAY - 2.0e-6);
dec2rgpulse(pwN,zero,2.0e-6,0.0);
}
else {
rgpulse(pw,one,2.0e-6,0.0);
initval(1.0,v3);
dec2stepsize(45.0);
dcplr2phase(v3);
delay(0.2e-6);
zgradpulse(gzlvl2, gt2);
delay(gstab);
dec2rgpulse(pwN,zero,0.0,0.0);
dcplr2phase(zero);
delay(1.34e-3 - SAPS_DELAY - 2.0*pw);
rgpulse(pw,one,0.0,0.0);
rgpulse(2.0*pw,zero,0.0,0.0);
rgpulse(pw,one,0.0,0.0);
decpower(pwrS5);
delay( zeta - 1.34e-3 - 2.0*pw -POWER_DELAY);
dec2rgpulse(2.0*pwN,zero,0.0,0.0);
decshapedpulse(chirp_shp, pwS5, zero, 0.0, 0.0);
decpower(pwClvl);
delay(zeta - pwS5 - POWER_DELAY - 2.0e-6);
dec2rgpulse(pwN,zero,2.0e-6,0.0);
}
dec2phase(zero); decphase(t1);
delay(0.2e-6);
zgradpulse(gzlvl3, gt3);
delay(gstab);
/* t1 period for CO evolution */
c13pulse("co", "ca", "sinc", 90.0, t1, 0.0, 0.0);
if (!strcmp(fco180, "y"))
{
delay(10.0e-6);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
decstepsize(1.0);
initval(cophase,v4);
dcplrphase(v4);
delay(10.0e-6);
}
else
{
if (tau1-2.0*pwS2/PI-pwN-WFG3_START_DELAY-POWER_DELAY-2.0e-6 > 0.0)
{
delay(tau1-2.0*pwS2/PI-pwN-WFG3_START_DELAY-POWER_DELAY-2.0e-6);
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
decstepsize(1.0);
initval(cophase,v4);
dcplrphase(v4);
delay(tau1-2.0*pwS2/PI-pwN-SAPS_DELAY-WFG3_STOP_DELAY-POWER_DELAY-2.0e-6);
}
else
{
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
}
}
c13pulse("co", "ca", "sinc", 90.0, zero, 4.0e-6, 0.0);
dcplrphase(zero);
set_c13offset("ca"); /* change Dec1 carrier to Ca (55 ppm) */
delay(0.2e-6);
zgradpulse(gzlvl4, gt4);
delay(gstab);
/* t2 period for Ca evolution*/
/* Turn on D decoupling using the third decoupler */
dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
/* Turn on D decoupling */
c13pulse("ca", "co", "square", 90.0, t5, 0.0, 0.0);
if (!strcmp(fca180, "y"))
{
delay(10.0e-6);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
decstepsize(1.0);
initval(caphase,v5);
dcplrphase(v5);
delay(10.0e-6);
}
else
{
if (tau2-pwN-2.0*pwS1/PI-WFG3_START_DELAY-2*POWER_DELAY-
-WFG_STOP_DELAY-WFG_START_DELAY-2.0e-6 > 0.0)
{
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(tau2-pwN-2.0*pwS1/PI-WFG3_START_DELAY-2*POWER_DELAY-
WFG_STOP_DELAY-WFG_START_DELAY-2.0e-6);
decoff();
decprgoff();
decphase(zero); dec2phase(zero);
decpower(pwClvl);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
decpower(cbpwr);
decphase(zero);
decprgon(cbdecseq,1/cbdmf,cbres);
decon();
delay(tau2-pwN-2.0*pwS1/PI-SAPS_DELAY-WFG3_STOP_DELAY-2*POWER_DELAY-
WFG_STOP_DELAY-WFG_START_DELAY-2.0e-6);
decoff();
decprgoff();
decstepsize(1.0);
initval(caphase,v5);
dcplrphase(v5);
decpower(pwClvl);
}
else
{
c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0);
}
}
c13pulse("ca", "co", "square", 90.0, zero, 4.0e-6, 0.0);
dcplrphase(zero);
/* Turn off D decoupling */
dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank();
/* Turn off D decoupling */
set_c13offset("co"); /* set carrier back to Co */
delay(0.2e-6);
zgradpulse(gzlvl9, gt9);
delay(gstab);
/* t3 period */
dec2rgpulse(pwN,t2,2.0e-6,0.0);
dec2phase(t3);
decpower(pwrS5);
delay(bigTN - tau3 -POWER_DELAY);
dec2rgpulse(2.0*pwN,t3,0.0,0.0);
decshapedpulse(chirp_shp, pwS5, zero, 0.0, 0.0);
decpower(pwClvl);
txphase(zero);
dec2phase(t4);
delay(0.2e-6);
zgradpulse(icosel*gzlvl5, gt5);
delay(gstab);
delay(bigTN - WFG_START_DELAY - pwS5 - WFG_STOP_DELAY
- gt5 - gstab - 2.0*GRADIENT_DELAY);
delay(tau3);
sim3pulse(pw,0.0,pwN,zero,zero,t4,0.0,0.0);
c13pulse("co", "ca", "sinc", 90.0, zero, 4.0e-6, 0.0);
set_c13offset("ca");
c13pulse("ca", "co", "square", 90.0, zero, 20.0e-6, 0.0);
delay(0.2e-6);
zgradpulse(gzlvl6, gt6);
delay(2.0e-6);
dec2phase(zero);
delay(taub - POWER_DELAY - 4.0e-6 - pwS1 - 20.0e-6 - pwS2 - gt6 - 2.2e-6);
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
set_c13offset("co");
delay(0.2e-6);
zgradpulse(gzlvl6, gt6);
delay(gstab);
txphase(one);
dec2phase(one);
delay(taub - gt6 - gstab);
sim3pulse(pw,0.0,pwN,one,zero,one,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl7, gt7);
delay(2.0e-6);
txphase(zero);
dec2phase(zero);
delay(taub - gt7 - 2.2e-6);
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl7, gt7);
delay(gstab);
delay(taub - gt7 - gstab);
sim3pulse(pw,0.0,pwN,zero,zero,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(-gzlvl8, gt8/2.0);
delay(gstab);
delay(BigT1 - gt8/2.0 - gstab - 0.5*(pwN - pw) - 2.0*pw/PI);
rgpulse(2*pw,zero,0.0,0.0);
delay(0.2e-6);
zgradpulse(gzlvl8, gt8/2.0);
delay(gstab);
dec2power(dpwr2);
decpower(dpwr);
delay(BigT1 - gt8/2.0 - gstab - 2.0*POWER_DELAY);
lk_sample();
status(C);
setreceiver(t6);
}
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 sel_flg[MAXSTR], autocal[MAXSTR],
glyshp[MAXSTR];
int t1_counter, /* used for states tppi in t1 */
ni = getval("ni");
double d2_init=0.0, /* used for states tppi in t1 */
tau1,
tau2,
tau3,
glypwr,glypwrf, /* Power levels for Cgly selective 90 */
pwgly, /* Pulse width for Cgly selective 90 */
bw,ppm, /* Used for autocal Cgly selective 90*/
tauCC = getval("tauCC"), /* delay for Ca to Cb cosy */
timeTN = getval("timeTN"), /* constant time for 15N evolution */
waltzB1 = getval("waltzB1"),
pwC = getval("pwC"), /* C13 pulse at pwClvl */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
compC = getval("compC"), /* correction for amplifier compression*/
pwCa180,
pwCO180,
pwCab90,
pwCab180,
pwS1, /* length of square 90 on Cab */
phshift = getval("phshift"), /* phase shift on Cab by 180 on CO in t1 */
pwS2, /* length of 180 on CO */
pwS3,
pwS = getval("pwS"), /*used to change 180 on CO in t1 for 1D calibration */
pwZ, /* the largest of pwS2 and 2.0*pwN */
pwZ1, /* the largest of pwS2 and 2.0*pwN for 1D experiments */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
swCb = getval("swCb"),
swCa = getval("swCa"),
swN = getval("swN"),
swTilt, /* This is the sweep width of the tilt vector */
cos_N, cos_Ca, cos_Cb,
angle_N, angle_Ca, angle_Cb, /* angle_N is calculated automatically */
gstab = getval("gstab"),
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");
angle_N=0.0;
/* Load variables */
glypwrf = getval("glypwrf");
glypwr = getval("glypwr");
pwgly = getval("pwgly");
tau1 = 0; tau2 = 0; tau3 = 0;
cos_N = 0; cos_Ca = 0; cos_Cb = 0;
getstr("autocal", autocal);
getstr("glyshp", glyshp);
getstr("sel_flg",sel_flg);
/* LOAD PHASE TABLE */
settable(t2,1,phy); settable(t3,2,phi3);
settable(t5,4,phi5); settable(t6,8,phi6);
settable(t8,1,phy); settable(t9,1,phx); settable(t10,1,phx);
settable(t11,1,phx); settable(t12,8,recT);
/* INITIALIZE VARIABLES */
lambda = 2.4e-3;
pwCa180=c13pulsepw("ca", "co", "square", 180.0);
pwCO180=c13pulsepw("co", "ca", "sinc", 180.0);
pwCab90=c13pulsepw("cab","co","square",90.0);
pwCab180=c13pulsepw("cab","co","square",180.0);
pwHs = 1.7e-3*500.0/sfrq; /* length of H2O flipback, 1.7ms at 500 MHz*/
widthHd = 2.861*(waltzB1/sfrq); /* bw of H1 WALTZ16 decoupling */
pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */
/* get calculated pulse lengths of shaped C13 pulses */
pwS1 = c13pulsepw("cab", "co", "square", 90.0);
pwS2 = c13pulsepw("co", "cab", "sinc", 180.0);
pwS3 = c13pulsepw("cab", "co", "square", 180.0);
/* the 180 pulse on CO at the middle of t1 */
if (pwS2 > 2.0*pwN) pwZ = pwS2; else pwZ = 2.0*pwN;
if ((pwS==0.0) && (pwS2>2.0*pwN)) pwZ1=pwS2-2.0*pwN; else pwZ1=0.0;
if ( ni > 1 ) pwS = 180.0;
if ( pwS > 0 ) phshift = 140.0;
else phshift = 0.0;
/* CHECK VALIDITY OF PARAMETER RANGES */
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' || dm3[C] == 'y' )
{ printf("incorrect dec2 decoupler flags! Should be 'nnn' "); psg_abort(1);}
if ( dm3[A] == 'y' || dm3[C] == 'y' )
{ printf("incorrect dec3 decoupler flags! Should be 'nyn' or '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);}
/* PHASES AND INCREMENTED TIMES */
/* Set up angles and phases */
angle_Cb=getval("angle_Cb"); cos_Cb=cos(PI*angle_Cb/180.0);
angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0);
if ( (angle_Cb < 0) || (angle_Cb > 90) )
{ printf ("angle_Cb must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( (angle_Ca < 0) || (angle_Ca > 90) )
{ printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); }
if ( 1.0 < (cos_Cb*cos_Cb + cos_Ca*cos_Ca) )
{
printf ("Impossible angles.\n"); psg_abort(1);
}
else
{
cos_N=sqrt(1.0- (cos_Cb*cos_Cb + cos_Ca*cos_Ca));
angle_N = 180.0*acos(cos_N)/PI;
}
swTilt=swCb*cos_Cb + swCa*cos_Ca + swN*cos_N;
if (ix ==1)
{
if ( 0.5*ni*(cos_N/swTilt) > timeTN - WFG3_START_DELAY)
{ printf(" ni is too big. Make ni equal to %d or less.\n",
((int)((timeTN - WFG3_START_DELAY)*2.0*swTilt/cos_N))); psg_abort(1);}
if ( (0.5*ni*cos_Ca/swTilt) > (tauCC - pwCO180 - pwCab180/2 - WFG2_START_DELAY -
2.0*PWRF_DELAY - 2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6))
{ printf (" ni is too big. Make ni equal to %d or less. \n",
(int) ((tauCC - pwCO180 - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY
-2.0*POWER_DELAY - WFG2_STOP_DELAY -14.0e-6)/(0.5*cos_Ca/swTilt)));
psg_abort(1); }
printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n");
printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt);
printf ("Angle_Cb:\t%6.2f\n", angle_Cb);
printf ("Angle_Ca:\t%6.2f\n", angle_Ca);
printf ("Angle_N :\t%6.2f\n", angle_N );
}
/* Set up hyper complex */
/* sw1 is used as symbolic index */
if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); }
if (ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if (t1_counter % 2) { tsadd(t8,2,4); tsadd(t12,2,4); }
if (phase1 == 1) { ;} /* CC */
else if (phase1 == 2) { tsadd(t3,3,4); tsadd(t2,3,4);} /* SC */
else if (phase1 == 3) { tsadd(t5,1,4); } /* CS */
else if (phase1 == 4) { tsadd(t3,3,4); tsadd(t2,3,4); tsadd(t5,1,4); } /* SS */
else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); }
if (phase2 == 2) { tsadd(t10,2,4); icosel = +1; } /* N */
else icosel = -1;
tau1 = 1.0*t1_counter*cos_Cb/swTilt;
tau2 = 1.0*t1_counter*cos_Ca/swTilt;
tau3 = 1.0*t1_counter*cos_N/swTilt;
tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0;
/* BEGIN PULSE SEQUENCE */
status(A);
delay(d1);
if (dm3[B] == 'y') lk_hold();
rcvroff();
obsoffset(tof); obspower(tpwr); obspwrf(4095.0);
set_c13offset("cab"); decpower(pwClvl); decpwrf(4095.0);
dec2power(pwNlvl);
txphase(one); delay(1.0e-5);
shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 0.0);
txphase(zero); decphase(zero); dec2phase(zero);
delay(2.0e-6);
/* xxxxxxxxxxxxxxxxxxxxxx HN to N to Ca TRANSFER xxxxxxxxxxxxxxxxxx */
rgpulse(pw, zero, 0.0, 0.0); /* 1H pulse excitation */
dec2phase(zero);
zgradpulse(gzlvl3, gt3); /* G3 */
delay(lambda - gt3);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
if (sel_flg[A] == 'n') txphase(three);
else txphase(one);
zgradpulse(gzlvl3, gt3); /* G3 */
delay(lambda - gt3);
if (sel_flg[A] == 'n')
{
rgpulse(pw, three, 0.0, 0.0);
zgradpulse(gzlvl4, gt4); /* Crush gradient G4 */
delay(gstab);
/* Begin of N to Ca transfer */
dec2rgpulse(pwN, zero, 0.0, 0.0);
delay(timeTN - WFG3_START_DELAY);
}
else /* active suppresion */
{
rgpulse(pw,one,2.0e-6,0.0);
initval(1.0,v6); dec2stepsize(45.0); dcplr2phase(v6);
zgradpulse(gzlvl4, gt4); /* Crush gradient G4 */
delay(gstab);
/* Begin of N to Ca transfer */
dec2rgpulse(pwN,zero,0.0,0.0);
dcplr2phase(zero); /* SAPS_DELAY */
delay(1.34e-3 - SAPS_DELAY - 2.0*pw);
rgpulse(pw,one,0.0,0.0);
rgpulse(2.0*pw,zero,0.0,0.0);
rgpulse(pw,one,0.0,0.0);
delay(timeTN -1.34e-3 - 2.0*pw - WFG3_START_DELAY);
}
sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
dec2phase(one);
delay(timeTN);
dec2rgpulse(pwN, one, 0.0, 0.0);
/* xxxxxxxxxxxxxxxxxxxxxxxx END of N to CA TRANSFER xxxxxxxxxxxxxxxxxxxx */
setautocal();
set_c13offset("gly");
if (autocal[A] == 'n')
{
decpower(glypwr);
decpwrf(4095.0);
decphase(zero);
decshaped_pulse(glyshp,pwgly,zero,2.0e-6,0.0);
}
else
{
if(FIRST_FID)
{
ppm = getval("dfrq"); bw=9*ppm;
gly90 = pbox_make("gly90","eburp1",bw,0.0,compC*pwC,pwClvl);
/* Gly selective 90 with null at 50ppm */
}
pwgly=gly90.pw; glypwr=gly90.pwr; glypwrf=gly90.pwrf;
decpwrf(glypwrf);
decpower(glypwr);
decshaped_pulse("gly90",pwgly,zero,2.0e-6,0.0);
}
zgradpulse(gzlvl5, gt5); /* Crush gradient G5 */
set_c13offset("cab");
decphase(t3);
delay(gstab);
if (dm3[B] == 'y') /*optional 2H decoupling on */
{
dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
}
/* xxxxxxxxxxxxxxxxxxxxxx 13CA to 13CB TRANSFER xxxxxxxxxxxxxxxxxx */
c13pulse("cab", "co", "square", 90.0, t3, 2.0e-6, 0.0);
decphase(zero);
delay(tauCC);
c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 0.0);
decphase(t2);
delay(tauCC - POWER_DELAY - PWRF_DELAY - PRG_START_DELAY);
/* xxxxxxxxxxxxxxxxxxxxxx 13CB EVOLUTION xxxxxxxxxxxxxxxxxx */
c13pulse("cab", "co", "square", 90.0, t2, 2.0e-6, 0.0); /* pwS1 */
decphase(zero);
if ((ni>1.0) && (tau1>0.0))
{
if (tau1 - 2.0*pwCab90/PI - WFG_START_DELAY - pwN - 2.0e-6
- PWRF_DELAY - POWER_DELAY > 0.0)
{
delay(tau1 - 2.0*pwCab90/PI - pwN - 2.0e-6 );
dec2rgpulse(2.0*pwN, zero, 2.0e-6, 0.0);
delay(tau1 - 2.0*pwS1/PI - pwN - WFG_START_DELAY
- 2.0e-6 - PWRF_DELAY - POWER_DELAY);
}
else
{
tsadd(t12,2,4);
delay(2.0*tau1);
delay(10.0e-6); /* WFG_START_DELAY */
sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
delay(10.0e-6);
}
}
else
{
tsadd(t12,2,4);
delay(10.0e-6); /* WFG_START_DELAY */
sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
delay(10.0e-6);
}
decphase(t6);
c13pulse("cab", "co", "square", 90.0, t6, 2.0e-6, 0.0); /* pwS1 */
/* xxxxxxxxxxxx 13CB to 13CA BACK TRANSFER - CA EVOLUTION xxxxxxxxxxxxxx */
decphase(zero);
delay(tau2);
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 0.0);
decphase(zero);
delay(tauCC- 2*pwN - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY -
2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6 );
c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 0.0);
delay(tauCC - tau2 - pwCO180 - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY
-2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6 );
c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0);
decphase(t5);
c13pulse("cab", "co", "square", 90.0, t5, 2.0e-6, 0.0); /* pwS1 */
/* xxxxxxxxxxx END of 13CB to 13CA BACK TRANSFER - CA EVOLUTION xxxxxxxxxxxx */
if (dm3[B] == 'y') /*optional 2H decoupling off */
{
dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank();
}
dec2phase(t8);
zgradpulse(gzlvl6, gt6); /* Crush gradient G6 */
delay(gstab);
/* xxxxxxxxxxxxxxxx 13CA to 15N BACK TRANSFER - 15N EVOLUTION xxxxxxxxxxxxxx */
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);
delay (timeTN - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY
- 2.0*PWRF_DELAY - 2.0e-6 - gt1 - 2.0*GRADIENT_DELAY - gstab);
zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
delay(gstab - POWER_DELAY - PWRF_DELAY);
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); /* t4??*/
zgradpulse(gzlvl7, gt7); /* G7 */
txphase(zero);
dec2phase(zero);
delay (lambda - 1.3*pwN - gt7);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl7, gt7); /* G7 */
txphase(one);
dec2phase(one);
delay (lambda - 1.3*pwN - gt7);
sim3pulse(pw, 0.0, pwN, one, zero, one, 0.0, 0.0);
zgradpulse(gzlvl8, gt8); /* G8 */
txphase(zero);
dec2phase(zero);
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); /* G8 */
delay (lambda - 1.3*pwN - gt8);
sim3pulse(pw, 0.0, pwN, zero, zero, zero, 0.0, 0.0);
dec2power(dpwr2); decpower(dpwr);
delay ( (gt1/10.0) + 1.0e-4 + 2.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, 0.0);
zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */
statusdelay(C, 1.0e-4);
setreceiver(t12);
if (dm3[B] == 'y') lk_sample();
}
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*/
NHonly[MAXSTR], /* spectrum of only NH groups */
NH2only[MAXSTR], /* spectrum of only NH2 groups */
T1[MAXSTR], /* insert T1 relaxation delay */
T1rho[MAXSTR], /* insert T1rho relaxation delay */
T2[MAXSTR], /* insert T2 relaxation delay */
NHsat[MAXSTR], /* flag for saturation of NH band */
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 "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 */
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 */
tpwrsf_t = getval("tpwrsf_t"), /* fine power adustment for first soft pulse(TROSY=n)*/
tpwrsf_n = getval("tpwrsf_n"), /* fine power adustment for first soft pulse(TROSY=y)*/
tpwrsf_d = getval("tpwrsf_d"), /* fine power adustment for second soft pulse(TROSY=y)*/
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 */
sw1 = getval("sw1"),
pwNHsel= getval("pwNHsel"),
NHoffset=getval("NHoffset"),
NHsattime=getval("NHsattime"),
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"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gstab = getval("gstab"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5");
getstr("f1180",f1180);
getstr("mag_flg",mag_flg);
getstr("C13refoc",C13refoc);
getstr("NH2only",NH2only);
getstr("NHonly", NHonly);
getstr("NHsat", NHsat);
getstr("T1",T1);
getstr("T1rho",T1rho);
getstr("T2",T2);
getstr("TROSY",TROSY);
/* LOAD PHASE TABLE */
settable(t3,2,phi3);
settable(t4,1,phx);
if (TROSY[A]=='y')
{settable(t1,1,ph_x);
settable(t9,1,phx);
settable(t10,1,phy);
settable(t11,1,phx);
settable(t12,2,recT);}
else
{settable(t1,1,phx);
settable(t9,8,phi9);
settable(t10,1,phx);
settable(t11,1,phy);
settable(t12,4,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 */
/* 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 ((TROSY[A]=='y') && (NHonly[A]=='y'))
{ text_error( "incorrect NHonly flag ! Should be 'n' \n"); psg_abort(1); }
if ((TROSY[A]=='y') && (gt1 < -gstab + pwHs + 1.0e-4 + 2.0*POWER_DELAY))
{ text_error( " gt1 is too small. Make gt1 equal to %f or more.\n",
(-gstab + 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 )
{ 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 will result 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 ( ((T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y'))
&& (NHonly[A]=='y') )
{ text_error("Set NHonly to n for relaxation exps. (automatically NHonly)"); psg_abort(1);}
if ((TROSY[A]=='y') && (dm2[C] == 'y'))
{ text_error("Choose either TROSY='n' or dm2='n' ! "); 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(rf0);
dec2power(pwNlvl);
txphase(zero);
decphase(zero);
dec2phase(zero);
delay(d1);
if (NHsat[A] == 'y')
{
ncyc=NHsattime/(pwNHsel+0.001);
initval(ncyc,v1);
starthardloop(v1);
delay(0.0005);
shiftedpulse("eburp2", pwNHsel, 90.0, NHoffset, two, 2.0e-6, 0.0);
delay(0.0005);
endhardloop();
}
obspower(tpwr);
obsoffset(tof);
delay(0.000001);
/* 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 (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);}
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
rcvroff();
if (TROSY[A]=='n')
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 magnetization*/
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
if (TROSY[A]=='n') dec2rgpulse(pwN, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
decpwrf(rfst);
txphase(t1);
delay(5.0e-4);
if ( dm3[B] == 'y' ) /* begins optional 2H decoupling */
{
lk_hold();
dec3rgpulse(1/dmf3,one,10.0e-6,2.0e-6);
dec3unblank();
dec3phase(zero);
delay(2.0e-6);
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);
if (tpwrsf_t<4095.0)
{
obspower(tpwrs+6.0);
if (TROSY[A] == 'n')
{
obspwrf(tpwrsf_t);
shaped_pulse("H2Osinc_t", pwHs, two, 5.0e-5, 0.0);
}
else
{
obspwrf(tpwrsf_n);
shaped_pulse("H2Osinc_n", pwHs, two, 5.0e-5, 0.0);
}
obspower(tpwr); obspwrf(4095.0);
}
else
{
obspower(tpwrs);
if (TROSY[A] == 'n')
shaped_pulse("H2Osinc_t", pwHs, two, 5.0e-5, 0.0);
else
shaped_pulse("H2Osinc_n", pwHs, two, 5.0e-5, 0.0);
obspower(tpwr);
}
zgradpulse(gzlvl3, gt3);
dec2phase(t3);
delay(gstab);
dec2rgpulse(calN*pwN, t3, 0.0, 0.0);
txphase(zero);
decphase(zero);
/* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 RELAXATION xxxxxxxxxxxxxxxxxxxx */
if ( (T1[A]=='y') || (NHonly[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 (NHonly[A]=='y')
{
dec2rgpulse(pwN, one, 0.0, 0.0);
dec2phase(three);
zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */
delay(1.0e-4);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(1.0e-4 + gt0 + 2.0*GRADIENT_DELAY);
dec2rgpulse(pwN, three, 0.0, 0.0);
}
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);
if (T1[A]=='y')
{
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);
dec2rgpulse(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);
dec2rgpulse(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);
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);
}
/* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */
txphase(zero);
dec2phase(t9);
if ( (NH2only[A]=='y') || (NHonly[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("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(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("stC200", 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(gstab - 2.0*GRADIENT_DELAY);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
txphase(three);
/* now do a "flipdown" pulse (has different phase correction internally)*/
if (tpwrsf_d<4095.0)
{
delay(gt1 + gstab - pwHs - 1.0e-4 - 2.0*POWER_DELAY -2.0*PWRF_DELAY);
obspwrf(tpwrsf_d); obspower(tpwrs+6.0);
shaped_pulse("H2Osinc_d", pwHs, three, 5.0e-5, 0.0);
obspower(tpwr); obspwrf(4095.0);
}
else
{
delay(gt1 + gstab - pwHs - 1.0e-4 - 2.0*POWER_DELAY);
obspower(tpwrs);
shaped_pulse("H2Osinc_d", pwHs, three, 5.0e-5, 0.0);
obspower(tpwr);
}
txphase(t4);
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("", "stC200", 2.0*pw, 1.0e-3, zero, zero, 0.0, 0.0);
delay(tau1 - 0.5e-3);
delay(gt1 + gstab);}
else
{delay(tau1);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(gt1 + gstab - 2.0*pw);
delay(tau1);}
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(gstab - 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(3.7*gzlvl5, gt5); /*modified amp according to Frans Mulder and LEK suggestion */
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(3.7*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(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(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 +gstab - 0.65*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
if ( dm3[B] == 'y' ) /* turns off 2H decoupling */
{
setstatus(DEC3ch, FALSE, 'c', FALSE, dmf3);
dec3rgpulse(1/dmf3,three,2.0e-6,2.0e-6);
dec3blank();
lk_autotrig(); /* resumes lock pulsing */
}
rgpulse(2.0*pw, zero, 0.0, 0.0);
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 */
delay(gstab);
rcvron();
statusdelay(C,1.0e-4);
if (dm3[B] == 'y') {delay(1/dmf3); lk_sample();}
setreceiver(t12);
}
