pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
mag_flg[MAXSTR], /*magic-angle coherence transfer gradients */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
C13refoc[MAXSTR], /* C13 sech/tanh pulse in middle of t1*/
NH2only[MAXSTR]; /* spectrum of only NH2 groups */
int icosel, /* used to get n and p type */
t1_counter, /* used for states tppi in t1 */
t2_counter, /* used for states tppi in t2 */
PRexp, /* projection-reconstruction flag */
ni2 = getval("ni2");
double tau1, /* t1 delay */
mix = getval("mix"), /* NOESY mix time */
tau2, /* t2 delay */
lambda = 0.94/(4.0*getval("JNH")), /* 1/4J H1 evolution delay */
tNH = 1.0/(4.0*getval("JNH")), /* 1/4J N15 evolution delay */
csa, sna,
pra = M_PI*getval("pra")/180.0,
/* temporary Pbox parameters */
bw, pws, ofs, ppm, nst, /* bandwidth, pulsewidth, offset, ppm, # steps */
/* the sech/tanh pulse is automatically calculated by the macro "biocal", */
/* and is called directly from your shapelib. */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rf0, /* maximum fine power when using pwC pulses */
rfst, /* fine power for the stCall pulse */
compH = getval("compH"), /* adjustment for H1 amplifier compression */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
dof100, /* C13 frequency at 100ppm for both aliphatic & aromatic*/
tpwrsf = getval("tpwrsf"), /* fine power adjustment for flipback pulse*/
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs, /* power for the pwHs ("H2Osinc") pulse */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
gzcal=getval("gzcal"),
gt1 = getval("gt1"), /* coherence pathway gradients */
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gstab = getval("gstab"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl6 = getval("gzlvl6"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5");
getstr("f1180",f1180);
getstr("mag_flg",mag_flg);
getstr("f2180",f2180);
getstr("C13refoc",C13refoc);
getstr("NH2only",NH2only);
csa = cos(pra);
sna = sin(pra);
/* LOAD PHASE TABLE */
settable(t1,2,phi1);
settable(t3,4,phi3);
settable(t9,16,phi9);
settable(t10,1,phi10);
settable(t11,8,rec);
/* INITIALIZE VARIABLES */
/* maximum fine power for pwC pulses (and initialize rfst) */
rf0 = 4095.0;
rfst=0.0;
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
/* 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);
}
}
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
if (C13refoc[A]=='y')
{
ppm = getval("dfrq");
ofs = 0.0;
pws = 0.001; /* 1 ms long pulse */
bw = 200.0*ppm;
nst = 1000; /* nst - number of steps */
stC200 = pbox_makeA("stC200", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
}
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
}
if (C13refoc[A]=='y') rfst = stC200.pwrf;
}
/* 180 degree adiabatic C13 pulse from 0 to 200 ppm */
dof100 = dof + 65.0*dfrq;
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/((compH*pw)*1.69)); /* needs 1.69 times more */
tpwrs = (int) (tpwrs); /* power than a square pulse */
/* CHECK VALIDITY OF PARAMETER RANGES */
if ( (mix - gt4 - gt5) < 0.0 )
{ text_error("mix is too small. Make mix equal to %f or more.\n",(gt4 + gt5));
psg_abort(1);
}
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ))
{
text_error("incorrect dec1 decoupler flags! Should be 'nnn' ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{
text_error("incorrect dec2 decoupler flags! Should be 'nny' ");
psg_abort(1);
}
if( dpwr2 > 50 )
{
text_error("don't fry the probe, DPWR2 too large! ");
psg_abort(1);
}
if( pw > 20.0e-6 )
{
text_error("dont fry the probe, pw too high ! ");
psg_abort(1);
}
if( pwN > 100.0e-6 )
{
text_error("dont fry the probe, pwN too high ! ");
psg_abort(1);
}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2)
tsadd(t1,1,4);
if (phase2 == 1)
{
tsadd(t10,2,4);
icosel = 1;
}
else icosel = -1;
/* Set up f1180 */
PRexp = 0;
if((pra > 0.0) && (pra < 90.0)) PRexp = 1;
if(PRexp) /* set up Projection-Reconstruction experiment */
tau1 = d2*csa;
else
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 */
if(PRexp)
tau2 = d2*sna;
else
{
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{
tau2 += ( 1.0 / (2.0*sw2) );
if(tau2 < 0.2e-6) tau2 = 0.0;
}
}
tau2 = tau2/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{
tsadd(t1,2,4);
tsadd(t11,2,4);
}
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{
tsadd(t3,2,4);
tsadd(t11,2,4);
}
/* Correct inverted signals for NH2 only spectra */
if (NH2only[A]=='y')
{
tsadd(t3,2,4);
}
/* BEGIN PULSE SEQUENCE */
status(A);
obspower(tpwr);
decpower(pwClvl);
dec2power(pwNlvl);
decoffset(dof);
decpwrf(rf0);
txphase(zero);
dec2phase(zero);
delay(d1);
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
txphase(t1);
decphase(zero);
dec2phase(zero);
initval(135.0,v1);
obsstepsize(1.0);
xmtrphase(v1);
delay(5.0e-4);
rcvroff();
rgpulse(pw, t1, 50.0e-6, 0.0); /* 1H pulse excitation */
xmtrphase(zero); /* SAPS_DELAY */
txphase(zero);
if (tau1 > (2.0*GRADIENT_DELAY + pwN + 0.64*pw + 5.0*SAPS_DELAY))
{
if (tau1>0.002)
{
zgradpulse(gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) - SAPS_DELAY);
}
else
{
delay(tau1-pwN-0.64*pw);
}
if (C13refoc[A]=='y')
sim3pulse(0.0, 2.0*pwC, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
else
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
if (tau1>0.002)
{
zgradpulse(-1.0*gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) - SAPS_DELAY);
}
else
{
delay(tau1-pwN-0.64*pw);
}
}
else if (tau1 > (0.64*pw + 0.5*SAPS_DELAY))
delay(2.0*tau1 - 2.0*0.64*pw - SAPS_DELAY );
rgpulse(pw, zero, 0.0, 0.0);
delay(mix - gt4 - gt5 -gstab -200.0e-6);
dec2rgpulse(pwN, zero, 0.0, 0.0);
zgradpulse(gzlvl4, gt4);
delay(gstab);
rgpulse(pw, zero, 200.0e-6,0.0); /* HSQC begins */
dec2phase(zero);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
txphase(one);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
rgpulse(pw, one, 0.0, 0.0);
txphase(two);
if (tpwrsf<4095.0)
{
obspower(tpwrs+6.0);
obspwrf(tpwrsf);
shaped_pulse("H2Osinc", pwHs, two, 5.0e-4, 0.0);
obspower(tpwr);
obspwrf(4095.0);
}
else
{
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, two, 5.0e-4, 0.0);
obspower(tpwr);
}
zgradpulse(gzlvl3, gt3);
dec2phase(t3);
decpwrf(rfst);
decoffset(dof100);
delay(2.0e-4);
dec2rgpulse(pwN, t3, 0.0, 0.0);
decphase(zero);
/* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */
txphase(zero);
dec2phase(t9);
if (NH2only[A]=='y')
{
delay(tau2);
/* optional sech/tanh pulse in middle of t2 */
if (C13refoc[A]=='y') /* WFG_START_DELAY */
{ decshaped_pulse("stC200", 1.0e-3, zero, 0.0, 0.0);
delay(tNH - 1.0e-3 - WFG_START_DELAY - 2.0*pw);
}
else
{
delay(tNH - 2.0*pw);
}
rgpulse(2.0*pw, zero, 0.0, 0.0);
if (tNH < gt1 + 1.99e-4) delay(gt1 + 1.99e-4 - tNH);
delay(tau2);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if (mag_flg[A] == 'y')
{
magradpulse(gzcal*gzlvl1, gt1);
}
else
{
zgradpulse(gzlvl1, gt1);
}
dec2phase(t10);
if (tNH > gt1 + 1.99e-4) delay(tNH - gt1 - 2.0*GRADIENT_DELAY);
else delay(1.99e-4 - 2.0*GRADIENT_DELAY);
}
else
{
if ( (C13refoc[A]=='y') && (tau2 > 0.5e-3 + WFG2_START_DELAY) )
{ delay(tau2 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */
simshaped_pulse("", "stC200", 2.0*pw, 1.0e-3, zero, zero, 0.0, 0.0);
delay(tau2 - 0.5e-3);
delay(gt1 + 2.0e-4);
}
else
{ delay(tau2);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(gt1 + 2.0e-4 - 2.0*pw);
delay(tau2);
}
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if (mag_flg[A] == 'y')
{
magradpulse(gzcal*gzlvl1, gt1);
}
else
{
zgradpulse(gzlvl1, gt1);
}
dec2phase(t10);
delay(2.0e-4 - 2.0*GRADIENT_DELAY);
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
sim3pulse(pw, 0.0, pwN, zero, zero, t10, 0.0, 0.0);
dec2phase(zero);
zgradpulse(gzlvl5, gt5);
delay(lambda - 1.5*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
txphase(one);
dec2phase(one);
delay(lambda - 1.5*pwN - gt5);
sim3pulse(pw, 0.0, pwN, one, zero, one, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(1.5*gzlvl5, gt5);
delay(lambda - 1.5*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(1.5*gzlvl5, gt5);
delay(lambda - pwN - 0.5*pw - gt5);
rgpulse(pw, zero, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4+ gstab - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, rof1);
dec2power(dpwr2); /* POWER_DELAY */
if (mag_flg[A] == 'y')
{
magradpulse(icosel*gzcal*gzlvl2, gt1/10.0);
}
else
{
zgradpulse(icosel*gzlvl2, gt1/10.0);
}
delay(gstab);
rcvron();
statusdelay(C,1.0e-4-rof1);
setreceiver(t11);
}
pulsesequence()
{
void makeHHdec(), makeCdec(); /* utility functions */
int ihh=1, /* used in HH decoupling to improve water suppression */
t1_counter;
char C13refoc[MAXSTR], /* C13 sech/tanh pulse in middle of t1 */
Hdecflg[MAXSTR], /* HH-h**o decoupling flag */
Cdecflg[MAXSTR], /* low power C-13 decoupling flag */
TROSY[MAXSTR],
wtg3919[MAXSTR];
double tauxh, tau1,
pwNt = 0.0, /* pulse only active in the TROSY option */
gsign = 1.0,
/* temporary Pbox parameters */
bw, pws, ofs, ppm, nst, /* bandwidth, pulsewidth, offset, ppm, # steps */
gzlvl3=getval("gzlvl3"),
gt3=getval("gt3"),
JNH = getval("JNH"),
pwN = getval("pwN"),
pwNlvl = getval("pwNlvl"),
pwHs, tpwrs=0.0, compH=1.0, /* H1 90 degree pulse length at tpwrs */
sw1 = getval("sw1"),
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfst = 4095.0, /* fine power for the stCall pulse */
compC = getval("compC"), /* adjustment for C13 amplifier compr-n */
tpwrsf = getval("tpwrsf"); /* adjustment for soft pulse power*/
/* INITIALIZE VARIABLES */
getstr("C13refoc",C13refoc);
getstr("TROSY",TROSY);
getstr("wtg3919",wtg3919);
getstr("Hdecflg", Hdecflg);
getstr("Cdecflg", Cdecflg);
if(wtg3919[0] != 'y') /* selective H20 one-lobe sinc pulse needs 1.69 */
{ /* times more power than a square pulse */
pwHs = getval("pwHs");
compH = getval("compH");
}
else
pwHs = pw*2.385+7.0*rof1+d3*2.5;
tauxh = ((JNH != 0.0) ? 1/(4*(JNH)) : 2.25e-3);
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
if (C13refoc[A]=='y')
{
/* 180 degree adiabatic C13 pulse from 0 to 200 ppm */
rfst = (compC*4095.0*pwC*4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35));
rfst = (int) (rfst + 0.5);
if ( 1.0/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35)) < pwC )
{ text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35))) ); psg_abort(1); }
}
if(wtg3919[0] != 'y') /* selective H20 one-lobe sinc pulse needs 1.69 */
{ /* times more power than a square pulse */
if (pwHs > 1e-6) tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69));
else tpwrs = 0.0;
tpwrs = (int) (tpwrs);
}
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
if (C13refoc[A]=='y')
{
ppm = getval("dfrq"); ofs = 0.0; pws = 0.001; /* 1 ms long pulse */
bw = 200.0*ppm; nst = 1000; /* nst - number of steps */
stC200 = pbox_makeA("stC200", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
C13ofs = 100.0;
}
if(wtg3919[0] != 'y')
H2Osinc = pbox_Rsh("H2Osinc", "sinc90", pwHs, 0.0, compH*pw, tpwr);
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
}
if (C13refoc[A]=='y') rfst = stC200.pwrf;
if (wtg3919[0] != 'y')
{
pwHs = H2Osinc.pw; tpwrs = H2Osinc.pwr-1.0; /* 1dB correction applied */
}
}
if (tpwrsf<4095.0) tpwrs = tpwrs + 6.0;
tauxh = ((JNH != 0.0) ? 1/(4*(JNH)) : 2.25e-3);
if(Cdecflg[0] == 'y') makeCdec(); /* make shapes for HH h**o-decoupling */
if(Hdecflg[0] == 'y') makeHHdec();
if(Hdecflg[0] != 'n') ihh = -3;
/* check validity of parameter range */
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ))
{ text_error("incorrect Dec1 decoupler flags! "); psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y') )
{ text_error("incorrect Dec2 decoupler flags! "); psg_abort(1); }
if( dpwr > 0 )
{ text_error("don't fry the probe, dpwr too large! "); psg_abort(1); }
if( dpwr2 > 50 )
{ text_error("don't fry the probe, dpwr2 too large! "); psg_abort(1); }
if ((TROSY[A]=='y') && (dm2[C] == 'y'))
{ text_error("Choose either TROSY='n' or dm2='n' ! "); psg_abort(1); }
/* LOAD VARIABLES */
if(ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5);
tau1 = d2/2.0 - pw;
if(tau1 < 0.0) tau1 = 0.0;
/* LOAD PHASE TABLES */
settable(t6, 4, recT);
if (TROSY[A] == 'y')
{ gsign = -1.0;
pwNt = pwN;
assign(zero,v7);
assign(two,v8);
settable(t1, 1, phT1);
settable(t2, 4, phT2);
settable(t3, 1, phT4);
settable(t4, 1, phT4);
settable(t5, 4, recT); }
else
{ assign(one,v7);
assign(three,v8);
settable(t1, 4, phi1);
settable(t2, 2, phi2);
settable(t3, 8, phi3);
settable(t4, 1, phi4);
settable(t5, 8, rec); }
if ( phase1 == 2 ) /* Hypercomplex in t1 */
{ if (TROSY[A] == 'y')
{ tsadd(t3, 2, 4); tsadd(t5, 2, 4); }
else tsadd(t2, 1, 4); }
if(t1_counter %2) /* calculate modification to phases based on */
{ tsadd(t2,2,4); tsadd(t5,2,4); tsadd(t6,2,4); } /* current t1 values */
if(wtg3919[0] != 'y')
{ add(one,v7,v7); add(one,v8,v8); }
/* sequence starts!! */
status(A);
obspower(tpwr);
dec2power(pwNlvl);
decpower(pwClvl);
decpwrf(rfst);
if(Hdecflg[0] != 'n')
{
delay(5.0e-5);
rgpulse(pw,zero,rof1,0.0);
rgpulse(pw,one,0.0,rof1);
zgradpulse(1.5*gzlvl3, 0.5e-3);
delay(5.0e-4);
rgpulse(pw,zero,rof1,0.0);
rgpulse(pw,one,0.0,rof1);
zgradpulse(-gzlvl3, 0.5e-3);
}
delay(d1);
rcvroff();
status(B);
rgpulse(pw, zero, rof1, rof1);
zgradpulse(0.3*gzlvl3,gt3);
txphase(zero);
dec2phase(zero);
delay(tauxh-gt3); /* delay=1/4J(XH) */
sim3pulse(2*pw,0.0,2*pwN,t4,zero,zero,rof1,rof1);
zgradpulse(0.3*gzlvl3,gt3);
dec2phase(t2);
delay(tauxh-gt3 ); /* delay=1/4J(XH) */
rgpulse(pw, t1, rof1, rof1);
zgradpulse(0.5*gsign*ihh*gzlvl3,gt3);
delay(200.0e-6);
decphase(zero);
if (TROSY[A] == 'y')
{
txphase(t3);
if ( phase1 == 2 )
dec2rgpulse(pwN, t6, rof1, 0.0);
else
dec2rgpulse(pwN, t2, rof1, 0.0);
if ( (C13refoc[A]=='y') && (d2 > 1.0e-3 + 2.0*WFG2_START_DELAY) )
{
delay(d2/2.0 - 0.5e-3 - WFG2_START_DELAY);
decshaped_pulse("stC200", 1.0e-3, zero, 0.0, 0.0);
delay(d2/2.0 - 0.5e-3 - WFG2_STOP_DELAY);
}
else
delay(d2);
rgpulse(pw, t3, 0.0, rof1);
zgradpulse(0.65*gzlvl3,gt3);
delay(tauxh-gt3 );
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,rof1,rof1);
zgradpulse(0.65*gzlvl3,gt3);
delay(tauxh-gt3 );
sim3pulse(pw,0.0,pwN,zero,zero,t3,rof1,rof1);
}
else
{
txphase(t4);
dec2rgpulse(pwN, t2, rof1, 0.0);
if ( (C13refoc[A]=='y') && (tau1 > 0.5e-3 + WFG2_START_DELAY) )
{
delay(tau1 - 0.5e-3 - WFG2_START_DELAY);
simshaped_pulse("", "stC200", 2.0*pw, 1.0e-3, t4, zero, 0.0, 0.0);
dec2phase(t3);
delay(tau1 - 0.5e-3 - WFG2_STOP_DELAY);
}
else
{
delay(tau1);
rgpulse(2.0*pw, t4, 0.0, 0.0);
dec2phase(t3);
delay(tau1);
}
dec2rgpulse(pwN, t3, 0.0, 0.0);
zgradpulse(0.5*gzlvl3,gt3);
delay(200.0e-6);
rgpulse(pw, two, rof1, rof1);
}
zgradpulse(gzlvl3,gt3);
txphase(v7); dec2phase(zero);
delay(tauxh-gt3-pwHs-rof1+5.0e-5);
if(wtg3919[0] == 'y')
{
rgpulse(pw*0.231,v7,rof1,rof1);
delay(d3);
rgpulse(pw*0.692,v7,rof1,rof1);
delay(d3);
rgpulse(pw*1.462,v7,rof1,rof1);
delay(d3/2-pwN);
dec2rgpulse(2*pwN, zero, rof1, rof1);
txphase(v8);
delay(d3/2-pwN);
rgpulse(pw*1.462,v8,rof1,rof1);
delay(d3);
rgpulse(pw*0.692,v8,rof1,rof1);
delay(d3);
rgpulse(pw*0.231,v8,rof1,rof1);
}
else
{
obspower(tpwrs); if (tpwrsf<4095.0) obspwrf(tpwrsf);
shaped_pulse("H2Osinc", pwHs, v7, rof1, 0.0);
obspower(tpwr); if (tpwrsf<4095.0) obspwrf(4095.0);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, v8, zero, zero, 0.0, 0.0);
obspower(tpwrs); if (tpwrsf<4095.0)obspwrf(tpwrsf);
shaped_pulse("H2Osinc", pwHs, v7, rof1, 0.0);
obspower(tpwr); if (tpwrsf<4095.0)obspwrf(4095.0);
}
zgradpulse(gzlvl3,gt3);
if(Cdecflg[0] == 'y')
{
delay(tauxh-gt3-pwHs-rof1-pwNt-3.0*POWER_DELAY-PRG_START_DELAY);
dec2rgpulse(pwNt, zero, rof1, rof1);
dec2power(dpwr2);
rcvron();
statusdelay(C,5.0e-5);
setreceiver(t5);
pbox_decon(&Cdseq);
if(Hdecflg[0] == 'y')
homodec(&HHdseq);
}
else
{
delay(tauxh-gt3-pwHs-rof1-pwNt-POWER_DELAY);
dec2rgpulse(pwNt, zero, rof1, rof1);
dec2power(dpwr2);
rcvron();
statusdelay(C,5.0e-5);
setreceiver(t5);
if(Hdecflg[0] == 'y')
homodec(&HHdseq);
}
}
void pulsesequence()
{
char codec[MAXSTR], codecseq[MAXSTR];
int icosel, t1_counter;
double d2_init = 0.0,
rf0 = 4095, rf200, pw200,
copwr, codmf, cores, copwrf,
tpwrs,
pwHs = getval("pwHs"),
compH = getval("compH"),
pwClvl = getval("pwClvl"),
pwC = getval("pwC"),
compC = getval("compC"),
pwNlvl = getval("pwNlvl"),
pwN = getval("pwN"),
sw1 = getval("sw1"),
swH = getval("swH"),
swC = getval("swC"),
swN = getval("swN"),
swTilt,
angle_H = getval("angle_H"),
angle_C = getval("angle_C"),
angle_N,
cos_H,
cos_C,
cos_N,
mix = getval("mix"),
tauCH = getval("tauCH"), /* 1/4JCH */
tauNH = getval("tauNH"), /* 1/4JNH */
tau1, tau2, tau3,
tofali =getval("tofali"), /* aliphatic protons offset */
dofcaco =getval("dofcaco"), /* offset for caco decoupling, ~120 ppm */
dof = getval("dof"),
gstab = getval("gstab"),
gt0 = getval("gt0"), gzlvl0 = getval("gzlvl0"),
gt1 = getval("gt1"), gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt3 = getval("gt3"), gzlvl3 = getval("gzlvl3"),
gt4 = getval("gt4"), gzlvl4 = getval("gzlvl4"),
gt5 = getval("gt5"), gzlvl5 = getval("gzlvl5"),
gt6 = getval("gt6"), gzlvl6 = getval("gzlvl6"),
gt7 = getval("gt7"), gzlvl7 = getval("gzlvl7"),
gt8 = getval("gt8"), gzlvl8 = getval("gzlvl8"),
gt9 = getval("gt9"), gzlvl9 = getval("gzlvl9");
/* LOAD VARIABLES */
copwr = getval("copwr"); copwrf = getval("copwrf");
codmf = getval("codmf"); cores = getval("cores");
getstr("codecseq", codecseq); getstr("codec", codec);
/* Load phase cycling variables */
settable(t1, 4, phi1); settable(t2, 2, phi2); settable(t3, 1, phi3);
settable(t4, 8, phi4); settable(t5, 1, phi5); settable(t14, 2, phi14);
settable(t11, 8, rec);
angle_N=0.0; cos_N=0.0;
/* activate auto-calibration flags */
setautocal();
if (autocal[0] == 'n')
{
/* 180 degree adiabatic C13 pulse from 0 to 200 ppm */
pw200 = getval("pw200");
rf200 = (compC*4095.0*pwC*4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35));
rf200 = (int) (rf200 + 0.5);
if (1.0/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35)) < pwC )
{ text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35))) );
psg_abort(1); }
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
strcpy(codecseq,"Pdec_154p");
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq");
bw = 200.0*ppm; pws = 0.001; ofs = 0.0; nst = 1000;
/* 1 ms long pulse, nst: number of steps */
stC200 = pbox_makeA("stC200", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
bw=20.0*ppm; ofs=154*ppm;
Pdec_154p = pbox_Dsh("Pdec_154p", "WURST2", bw, ofs, compC*pwC, pwClvl);
}
rf200 = stC200.pwrf; pw200 = stC200.pw;
}
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69));
tpwrs = (int)(tpwrs+0.5);
/* check validity of parameter range */
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y'))
{ printf("incorrect Dec1 decoupler flags! "); psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y'))
{ printf("incorrect Dec2 decoupler flags! "); psg_abort(1); }
if ((dpwr > 48) || (dpwr2 > 48))
{ printf("don't fry the probe, dpwr too high! "); psg_abort(1); }
/* set up angles for PR42 experiments */
/* sw1 is used as symbolic index */
if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); }
if (angle_H < 0 || angle_C < 0 || angle_H > 90 || angle_C > 90 )
{ printf("angles must be set between 0 and 90 degree.\n"); psg_abort(1); }
cos_H = cos (PI*angle_H/180); cos_C = cos (PI*angle_C/180);
if ( (cos_H*cos_H + cos_C*cos_C) > 1.0) { printf ("Impossible angle combinations.\n"); psg_abort(1); }
else { cos_N = sqrt(1 - (cos_H*cos_H + cos_C*cos_C) ); angle_N = acos(cos_N)*180/PI; }
if (ix == 1) d2_init = d2;
t1_counter = (int)((d2-d2_init)*sw1 + 0.5);
if(t1_counter % 2) { tsadd(t3,2,4); tsadd(t11,2,4); }
swTilt = swH*cos_H + swC*cos_C + swN*cos_N;
if (phase1 == 1) {;} /* CC */
else if (phase1 == 2) { tsadd(t1, 1, 4); } /* SC */
else if (phase1 == 3) { tsadd(t2, 1, 4); tsadd(t14,1,4); } /* CS */
else if (phase1 == 4) { tsadd(t1, 1, 4); tsadd(t2,1,4); tsadd(t14,1,4); } /* SS */
if ( phase2 == 1 ) { tsadd(t5,2,4); icosel = 1; }
else icosel = -1;
tau1 = 1.0 * t1_counter * cos_H / swTilt;
tau2 = 1.0 * t1_counter * cos_C / swTilt;
tau3 = 1.0 * t1_counter * cos_N / swTilt;
tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 =tau3/2.0;
if (ix ==1 )
{
printf ("Current Spectral Width:\t\t%5.2f\n", swTilt);
printf ("Angle_H: %5.2f \n", angle_H);
printf ("Angle_C: %5.2f \n", angle_C);
printf ("Angle_N: %5.2f \n", angle_N);
printf ("\n\n\n\n\n");
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
delay(d1);
rcvroff();
obsoffset(tofali); obspower(tpwr); obspwrf(4095.0);
decoffset(dof); decpower(pwClvl); decpwrf(rf0);
dec2offset(dof2); dec2power(pwNlvl); dec2pwrf(4095.0);
if (gt0 > 0.2e-6)
{
decrgpulse(pwC,zero,10.0e-6,0.0);
dec2rgpulse(pwN,zero,2.0e-6,2.0e-6);
zgradpulse(gzlvl0,gt0);
delay(gstab);
}
txphase(t1); decphase(t2); dec2phase(zero);
status(B);
rgpulse(pw,t1,4.0e-6,2.0e-6);
zgradpulse(gzlvl3,gt3);
delay(2.0*tauCH - gt3 - 2.0*GRADIENT_DELAY -4.0e-6);
decrgpulse(pwC,t2,2.0e-6,2.0e-6);
decphase(zero);
/*======= Start of c13 evolution ==========*/
if ( ((tau2 -PRG_START_DELAY - POWER_DELAY -pwN - 2.0*pwC/PI -2.0e-6)> 0)
&& ((tau2 -PRG_STOP_DELAY - POWER_DELAY - pwN - 2.0*pwC/PI -2.0e-6)>0)
&& (codec[A] == 'y') )
{
decpower(copwr); decpwrf(copwrf);
decprgon(codecseq,1/codmf,cores);
decon();
delay(tau2 -PRG_START_DELAY - POWER_DELAY -pwN - 2.0*pwC/PI -2.0e-6);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, t1, zero, zero, 0.0, 0.0);
delay(tau2 -PRG_STOP_DELAY - POWER_DELAY - pwN - 2.0*pwC/PI -2.0e-6);
decoff();
decprgoff();
}
else if ( (tau2 -pwN - 2.0*pwC/PI -2.0e-6) > 0)
{
delay(tau2 -pwN - 2.0*pwC/PI -2.0e-6);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, t1, zero, zero, 0.0, 0.0);
delay(tau2 -pwN - 2.0*pwC/PI -2.0e-6);
}
else
{
delay(2.0*tau2);
decphase(t14);
delay(4.0e-6);
sim3pulse(2.0*pw, 2.0*pwC, 2.0*pwN, t1, t14, zero, 0.0, 0.0);
delay(4.0e-6);
}
decpower(pwClvl);
decpwrf(rf0);
decphase(zero);
/*======= End of c13 evolution ==========*/
decrgpulse(pwC,zero, 2.0e-6,2.0e-6);
txphase(zero);
delay(2.0*tauCH + tau1 - gt3 - 4.0*pwC
- gstab -4.0e-6 - 2.0*GRADIENT_DELAY);
zgradpulse(gzlvl3,gt3);
delay(gstab);
decrgpulse(pwC,zero,0.0, 0.0);
decphase(one);
decrgpulse(2.0*pwC, one, 0.2e-6, 0.0);
decphase(zero);
decrgpulse(pwC, zero, 0.2e-6, 0.0);
delay(tau1);
rgpulse(pw,zero,2.0e-6,0.0);
/* ===========Beginning of NOE transfer ======= */
delay(mix - gt4 - gt5 - pwN -pwC - 2.0*gstab);
obsoffset(tof);
zgradpulse(gzlvl4,gt4);
delay(gstab);
decrgpulse(pwC, zero, 2.0e-6, 2.0e-6);
dec2rgpulse(pwN, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl5,gt5);
delay(gstab);
/* H2O relaxes back to +z */
/* =========== End of NOE transfer ======= */
rgpulse(pw, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl6,gt6);
delay(tauNH - gt6 - 4.0e-6 - 2.0*GRADIENT_DELAY);
sim3pulse(2.0*pw, 0.0, 2*pwN, zero, zero, zero, 2.0e-6, 2.0e-6);
delay(tauNH - gt6 - gstab -4.0e-6 - 2.0*GRADIENT_DELAY);
zgradpulse(gzlvl6,gt6);
txphase(one);
delay(gstab);
rgpulse(pw,one,2.0e-6,2.0e-6);
txphase(two);
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, two, 2.0e-6, 2.0e-6);
obspower(tpwr);
zgradpulse(gzlvl7,gt7);
dec2phase(t3);
decoffset(dofcaco); /* offset on 120ppm for CaCO decoupling */
decpwrf(rf200); /* fine power for stC200 */
delay(gstab);
dec2rgpulse(pwN,t3,2.0e-6,2.0e-6);
dec2phase(t4);
delay(tau3);
rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6);
decshaped_pulse("stC200", 1.0e-3, zero, 2.0e-6, 2.0e-6);
delay(tau3);
delay(gt1 +gstab +8.0e-6 - 1.0e-3 - 2.0*pw);
dec2rgpulse(2.0*pwN, t4, 2.0e-6, 2.0e-6);
dec2phase(t5);
zgradpulse(gzlvl1, gt1);
delay(gstab + WFG_START_DELAY + WFG_STOP_DELAY - 2.0*GRADIENT_DELAY);
sim3pulse(pw, 0.0, pwN, zero, zero, t5, 2.0e-6, 2.0e-6);
dec2phase(zero);
zgradpulse(gzlvl8, gt8);
delay(tauNH - gt8 - 2.0*GRADIENT_DELAY -4.0e-6);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6);
delay(tauNH - gt8 - gstab -4.0e-6 - 2.0*GRADIENT_DELAY);
zgradpulse(gzlvl8, gt8);
txphase(one); dec2phase(one);
delay(gstab);
sim3pulse(pw, 0.0, pwN, one, zero, one, 2.0e-6, 2.0e-6);
txphase(zero); dec2phase(zero);
zgradpulse(gzlvl9, gt9);
delay(tauNH - gt9 - 2.0*GRADIENT_DELAY -4.0e-6);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6);
delay(tauNH - gt9 - 2.0*GRADIENT_DELAY -gstab -4.0e-6);
zgradpulse(gzlvl9, gt9);
delay(gstab);
rgpulse(pw, zero, 2.0e-6, 2.0e-6);
delay((gt1/10.0) +gstab -2.0e-6 - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6);
zgradpulse(icosel*gzlvl2, gt1/10.0);
dec2power(dpwr2);
delay(gstab);
status(C);
setreceiver(t11);
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
RELAY[MAXSTR], /* Insert HCCH-relay delay */
ribose[MAXSTR], /* ribose CHn groups only */
aromatic[MAXSTR], /* aromatic CHn groups only */
rna_stCshape[MAXSTR], /* calls sech/tanh pulses from shapelib */
rna_stCdec[MAXSTR], /* calls STUD+ waveforms from shapelib */
mag_flg[MAXSTR], /* Flag to use magic-angle gradients */
H2O_flg[MAXSTR],
sspul[MAXSTR],
SHAPE[MAXSTR],
STUD[MAXSTR]; /* apply automatically calculated STUD decoupling */
int t1_counter, /* used for states tppi in t1 */
t2_counter, /* used for states tppi in t2 */
ni2 = getval("ni2");
double tau1, /* t1 delay */
tau2, /* t2 delay */
delta1,delta2,
ni = getval("ni"),
lambda = 0.94/(4*getval("JCH")), /* 1/4J H1 evolution delay */
tCH = 1/(6.0*getval("JCH")), /* 1/4J C13 evolution delay */
tCC = 1/(8*getval("JCC")),
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfC, /* maximum fine power when using pwC pulses */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
/* temporary Pbox parameters */
bw, pws, ofs, ppm, nst, /* bandwidth, pulsewidth, offset, ppm, # steps */
/* Sech/tanh inversion pulses automatically calculated by macro "rna_cal" */
/* and string parameter rna_stCshape calls them from your shapelib. */
rfst = 0.0, /* fine power for the rna_stCshape pulse, initialised */
dofa, /* dof shifted to 80 or 120ppm for ribose or aromatic spectra */
/* string parameter stCdec calls stud decoupling waveform from your shapelib.*/
studlvl, /* coarse power for STUD+ decoupling */
stdmf = getval("dmf80"), /* dmf for 80 ppm of STUD decoupling */
rf80 = getval("rf80"), /* rf in Hz for 80ppm STUD+ */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gt7 = getval("gt7"),
gt8 = getval("gt8"),
gt9 = getval("gt9"),
gzcal = getval("gzcal"),
grecov = getval("grecov"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl7 = getval("gzlvl7"), /* triax option */
gzlvl8 = getval("gzlvl8"),
gzlvl9 = getval("gzlvl9");
getstr("f1180",f1180);
getstr("mag_flg",mag_flg);
getstr("f2180",f2180);
getstr("RELAY",RELAY);
getstr("ribose",ribose);
getstr("aromatic",aromatic);
getstr("H2O_flg",H2O_flg);
getstr("sspul",sspul);
getstr("SHAPE",SHAPE);
getstr("STUD",STUD);
/* INITIALIZE VARIABLES */
/* maximum fine power for pwC pulses */
rfC = 4095.0;
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
/* 50ppm sech/tanh inversion */
rfst = (compC*4095.0*pwC*4000.0*sqrt((7.5*sfrq/600+3.85)/0.41));
rfst = (int) (rfst + 0.5);
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq");
bw = 50.0*ppm; pws = 0.001; ofs = 0.0; nst = 500.0;
stC50 = pbox_makeA("rna_stC50", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
if (dm3[B] == 'y') H2ofs = 3.2;
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
}
rfst = stC50.pwrf;
}
strcpy(rna_stCshape, "rna_stC50");
strcpy(rna_stCdec, "wurst80");
studlvl = pwClvl + 20.0*log10(compC*pwC*4.0*rf80);
studlvl = (int) (studlvl + 0.5);
/* RIBOSE spectrum only, centered on 80ppm. */
if (ribose[A]=='y')
dofa = dof - 30.0*dfrq;
/* AROMATIC spectrum only, centered on 120ppm */
else
dofa = dof + 10*dfrq;
/* CHECK VALIDITY OF PARAMETER RANGES */
if( dpwrf < 4095 )
{ printf("reset dpwrf=4095 and recalibrate C13 90 degree pulse");
psg_abort(1); }
if( pwC > (24.0e-6*600.0/sfrq) )
{ printf("Increase pwClvl so that pwC < 24*600/sfrq");
psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y' ))
{ printf("incorrect Dec1 decoupler flags! "); psg_abort(1);}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{ printf("incorrect Dec2 decoupler flags! "); psg_abort(1);}
if((dm3[A] == 'y' || dm3[C] == 'y' ))
{printf("incorrect dec1 decoupler flags! Should be 'nyn' or 'nnn' ");
psg_abort(1); }
if ((dm3[B] == 'y' && dpwr3 > 44 ))
{ printf("Deuterium decoupling power too high ! "); psg_abort(1);}
if( dpwr > 50 )
{ printf("don't fry the probe, dpwr too large! "); psg_abort(1);}
if( dpwr2 > 50 )
{ printf("don't fry the probe, dpwr2 too large! "); psg_abort(1); }
/* CHOICE OF PULSE SEQUENCE */
if ( ((ribose[A]=='y') && (aromatic[A]=='y')) )
{ text_error("Choose ONE of ribose='y' OR aromatic='y' ! ");
psg_abort(1); }
if ( ((aromatic[A]=='y') && (RELAY[A]=='y')) )
{ text_error("No RELAY with aromatic='y' ! ");
psg_abort(1); }
/* LOAD VARIABLES */
settable(t1, 2, phi1);
settable(t2, 4, phi2);
settable(t3, 16, phi3);
settable(t4, 2, phi4);
settable(t11,8, rec);
/* INITIALIZE VARIABLES */
/* Phase incrementation for hypercomplex data */
if ( phase1 == 2 ) /* Hypercomplex in t1 */
tsadd(t1,1,4);
if ( phase2 == 2 )
tsadd(t2,1,4);
/* calculate modification to phases based on current t1 values
to achieve States-TPPI acquisition */
if(ix == 1) d2_init = d2;
t1_counter = (int)((d2-d2_init)*sw1 + 0.5);
if(t1_counter % 2)
{
tsadd(t1,2,4);
tsadd(t11,2,4);
}
/* calculate modification to phases based on current t2 values
to achieve States-TPPI acquisition */
if(ix == 1) d3_init = d3;
t2_counter = (int)((d3-d3_init)*sw2 + 0.5);
if(t2_counter % 2)
{
tsadd(t2,2,4);
tsadd(t11,2,4);
}
/* set up so that get (90, -180) phase corrects in F1 if f1180 flag is y */
tau1 = d2;
if(f1180[A] == 'y')
{
tau1 += (1.0/(2.0*sw1));
}
if (tau1 < 1.0e-6) tau1 = 0.0;
tau1 = tau1/2.0;
/* set up so that get (90, -180) phase corrects in F2 if f2180 flag is y */
tau2 = d3;
if(f2180[A] == 'y')
{
tau2 += (1.0/(2.0*sw2));
}
if (tau2 < 1.0e-6) tau2 = 0.0;
tau2 = tau2/2.0;
if (ni > 1)
delta1 = (double)(t1_counter*(lambda - gt5 - 0.2e-3))/((double)(ni-1));
else delta1 = 0.0;
if (ni2 > 1)
delta2 = (double)(t2_counter*(tCC - 0.6e-3))/((double)(ni2-1));
else delta2 = 0.0;
initval(7.0, v1);
obsstepsize (45.0);
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obsoffset(tof);
decoffset(dofa);
dec2offset(dof2);
obspower(tpwr-12);
decpower(pwClvl);
decpwrf(rfC);
dec2power(pwNlvl);
decphase(zero);
dec2phase(zero);
if (sspul[0] == 'y')
{
rgpulse(200*pw, one, 10.0e-6, 0.0e-6);
rgpulse(200*pw, zero, 0.0e-6, 1.0e-6);
}
obspower(tpwr);
xmtrphase(v1);
txphase(t1);
if (dm3[B] == 'y') lk_sample();
delay(d1);
if (dm3[B] == 'y') lk_hold();
rcvroff();
decrgpulse(pwC, zero, rof1, rof1);
delay(rof1);
zgradpulse(gzlvl0,0.5e-3);
delay(grecov);
if(dm3[B] == 'y') /*optional 2H decoupling on */
{
dec3unblank();
dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank();
setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
}
status(B);
rgpulse(pw, t1, 1.0e-4, rof1);
xmtrphase(zero);
txphase(zero);
zgradpulse(gzlvl5,gt5);
/*
decpwrf(rfst);
delay(lambda - gt5 - rof1 - SAPS_DELAY - GRADIENT_DELAY - POWER_DELAY -
WFG2_START_DELAY - 0.5e-3 + 70.0e-6 + tau1);
decshaped_pulse(rna_stCshape, 1.0e-3, zero, 0.0, 0.0);
delay(tau1 - delta1);
rgpulse(2.0*pw, zero, 0.0, rof1);
txphase(one);
decpwrf(rfC);
zgradpulse(gzlvl5,gt5);
delay(lambda - delta1 - gt5 - rof1 - GRADIENT_DELAY - POWER_DELAY - 0.5e-3 + 70.0e-6);
*/
delay(lambda - gt5 - rof1 - SAPS_DELAY - GRADIENT_DELAY + tau1);
decrgpulse(2*pwC, zero, 0.0, 0.0);
delay(tau1 - delta1);
rgpulse(2.0*pw, zero, 0.0, rof1);
txphase(one);
zgradpulse(gzlvl5,gt5);
delay(lambda - delta1 - gt5 - rof1 - GRADIENT_DELAY);
rgpulse(pw, one, 0.0, rof1);
decphase(t2);
txphase(zero);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl3,gt3);
else
zgradpulse(gzlvl3,gt3);
delay(grecov);
decrgpulse(pwC, t2, rof1, 0.0);
decphase(zero);
delay(tau2);
dec2rgpulse(2.0*pwN,zero,0.0,0.0);
delay(tCH - 2*pwN);
rgpulse(2.0*pw, zero, 0.0, 0.0);
decphase(t3);
delay(tCC - tCH + tau2 - delta2 - 2.0*pw);
decrgpulse(2.0*pwC, t3, 0.0, 0.0);
decphase(t4);
delay(tCC - delta2);
decrgpulse(pwC, t4, 0.0, rof1);
txphase(zero);
decphase(zero);
if(RELAY[A] == 'y')
{
zgradpulse(gzlvl4, gt4);
delay(tCC - gt4 - GRADIENT_DELAY - pwC);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl4, gt4);
delay(tCC - gt4 - GRADIENT_DELAY - pwC);
decrgpulse(pwC, zero, 0.0, 0.0);
}
zgradpulse(gzlvl4,gt4);
delay(tCC - gt4);
decrgpulse(2.0*pwC, zero, 0.0, rof1);
if (H2O_flg[A] == 'y')
{
delay(tCC - gt4 - grecov - POWER_DELAY);
zgradpulse(gzlvl4,gt4);
txphase(one);
decphase(one);
delay(grecov);
decrgpulse(pwC, one, 0.0, rof1);
rgpulse(900*pw, one, 0.0, rof1);
txphase(zero);
rgpulse(500*pw, zero, rof1, rof1);
decphase(one);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl7,gt7);
else
zgradpulse(gzlvl7,gt7);
delay(200.0e-6);
simpulse(pw, pwC, zero, one, 0.0, rof1);
decphase(zero);
zgradpulse(gzlvl4,gt4);
delay(tCH - gt4);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, rof1);
zgradpulse(gzlvl4,gt4);
delay(tCH - gt4);
}
else
{
delay(tCC - tCH - 2.0*pw - POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, rof1);
zgradpulse(gzlvl4,gt4);
delay(tCH - gt4 - rof1);
}
decrgpulse(pwC, zero, 0.0, rof1);
txphase(zero);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl8,gt8);
else
zgradpulse(gzlvl8,gt8);
delay(grecov);
if(dm3[B] == 'y') /*optional 2H decoupling off */
{
dec3rgpulse(1/dmf3, three, 0.0, 0.0);
dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3);
dec3blank();
}
rgpulse(pw, zero, 0.0, rof1);
if (SHAPE[A] =='y')
{
decpwrf(rfst);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl9,gt9);
else
zgradpulse(gzlvl9,gt9);
delay(lambda - gt9 - GRADIENT_DELAY - POWER_DELAY - WFG2_START_DELAY - 0.5e-3 + 70.0e-6);
simshaped_pulse("",rna_stCshape,2*pw, 1.0e-3, zero, zero, 0.0, rof1);
decphase(zero);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl9,gt9);
else
zgradpulse(gzlvl9,gt9);
decpwrf(rfC);
if (STUD[A]=='y') decpower(studlvl); else decpower(dpwr);
delay(lambda - gt9 -rof1 -0.5*pw - 2*POWER_DELAY - GRADIENT_DELAY - 0.5e-3 + 70.0e-6);
}
else
{
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl9,gt9);
else
zgradpulse(gzlvl9,gt9);
delay(lambda - gt9 - GRADIENT_DELAY);
simpulse(2*pw, 2*pwC, zero, zero, 0.0, rof1);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl9,gt9);
else
zgradpulse(gzlvl9,gt9);
if (STUD[A]=='y') decpower(studlvl); else decpower(dpwr);
delay(lambda - gt9 -rof1 -0.5*pw - POWER_DELAY - GRADIENT_DELAY);
}
rgpulse(pw, zero, rof1, rof2);
rcvron();
if (dm3[B] == 'y') lk_sample();
setreceiver(t11);
if ((STUD[A]=='y') && (dm[C] == 'y'))
{
decunblank();
decon();
decprgon(rna_stCdec,1/stdmf, 1.0);
startacq(alfa);
acquire(np, 1.0/sw);
decprgoff();
decoff();
decblank();
}
else
status(C);
setreceiver(t11);
}
pulsesequence()
{
char f1180[MAXSTR],
f2180[MAXSTR],
f3180[MAXSTR],
mag_flg[MAXSTR];
int phase, icosel,
t1_counter,
t2_counter,
t3_counter;
double pwClvl,
pwC,
rf0 = 4095,
rfst,
compC = getval("compC"),
tpwrs,
pwHs = getval("pwHs"),
compH = getval("compH"),
pwNlvl,
pwN,
tau1,
tau2,
tau3,
tauch, /* 3.4 ms */
taunh, /* 2.4 ms */
mix,
tofh,
dofcaco, /* ~120 ppm */
gt0, gzlvl0,
gt1,gzlvl1,
gzlvl2,
gzcal = getval("gzcal"),
gstab = getval("gstab"),
gt3,gzlvl3,
gt4,gzlvl4,
gt5,gzlvl5,
gt6,gzlvl6,
gt7,gzlvl7,
gt8, gzlvl8,
gt9, gzlvl9;
/* LOAD VARIABLES */
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("f3180",f3180);
getstr("mag_flg", mag_flg);
pwClvl = getval("pwClvl");
pwC = getval("pwC");
pwNlvl = getval("pwNlvl");
pwN = getval("pwN");
mix = getval("mix");
tauch = getval("tauch");
taunh = getval("taunh");
sw1 = getval("sw1");
sw2 = getval("sw2");
sw3 = getval("sw3");
phase = (int) (getval("phase") + 0.5);
phase2 = (int) (getval("phase2") + 0.5);
phase3 = (int) (getval("phase3") + 0.5);
gt0 = getval("gt0");
gt1 = getval("gt1");
gt3 = getval("gt3");
gt4 = getval("gt4");
gt5 = getval("gt5");
gt6 = getval("gt6");
gt7 = getval("gt7");
gt8 = getval("gt8");
gt9 = getval("gt9");
gzlvl0 = getval("gzlvl0");
gzlvl1 = getval("gzlvl1");
gzlvl2 = getval("gzlvl2");
gzlvl3 = getval("gzlvl3");
gzlvl4 = getval("gzlvl4");
gzlvl5 = getval("gzlvl5");
gzlvl6 = getval("gzlvl6");
gzlvl7 = getval("gzlvl7");
gzlvl8 = getval("gzlvl8");
gzlvl9 = getval("gzlvl9");
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
tofh = getval("tofh");
dofcaco = getval("dofcaco"); /* ~120 ppm */
/* 180 degree adiabatic C13 pulse from 0 to 200 ppm */
rfst = (compC*4095.0*pwC*4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35));
rfst = (int) (rfst + 0.5);
if (1.0/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35)) < pwC )
{
text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35))) );
psg_abort(1);
}
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq"); ofs = 0.0; pws = 0.001; /* 1 ms long pulse */
bw = 200.0*ppm; nst = 1000; /* nst - number of steps */
stC200 = pbox_makeA("stC200", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
ofs = getval("tof") - 1.75*getval("sfrq");
pws = getval("dof") + 85.0*ppm;
}
rfst = stC200.pwrf;
tofh = ofs;
dofcaco = pws;
}
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69));
tpwrs = (int)(tpwrs+0.5);
/* check validity of parameter range */
if((dm[A] == 'y' || dm[C] == 'y'))
{
printf("incorrect Dec1 decoupler flags! ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{
printf("incorrect Dec2 decoupler flags! ");
psg_abort(1);
}
if ((dpwr > 50) || (dpwr2 > 50))
{
printf("don't fry the probe, dpwr too high! ");
psg_abort(1);
}
/* Load phase cycling variables */
settable(t1, 4, phi1);
settable(t2, 2, phi2);
settable(t3, 1, phi3);
settable(t4, 8, phi4);
settable(t5, 1, phi5);
settable(t11, 8, rec_1);
/* Phase incrementation for hypercomplex data */
if ( phase == 2 )
{
tsadd(t1,1,4);
}
if ( phase2 == 2 )
{
tsadd(t2,1,4);
}
if ( phase3 == 1 )
{
tsadd(t5,2,4);
icosel = 1;
}
else icosel = -1;
/* calculate modification to phases based on current t2 values
to achieve STATES-TPPI acquisition */
if(ix == 1) d2_init = d2;
t1_counter = (int)((d2-d2_init)*sw1 + 0.5);
if(t1_counter % 2)
{
tsadd(t1,2,4);
tsadd(t11,2,4);
}
if(ix == 1) d3_init = d3;
t2_counter = (int)((d3-d3_init)*sw2 + 0.5);
if(t2_counter % 2)
{
tsadd(t2,2,4);
tsadd(t11,2,4);
}
if(ix == 1) d4_init = d4;
t3_counter = (int)((d4-d4_init)*sw3 + 0.5);
if(t3_counter % 2)
{
tsadd(t3,2,4);
tsadd(t11,2,4);
}
/* set up so that get (90, -180) phase corrects in F1 if f1180 flag is 'y' */
tau1 = d2;
if(f1180[A] == 'y')
{
tau1 += (1.0/(2.0*sw1));
}
if (tau1 < 0.2e-6) tau1 = 0.0;
tau1 = tau1/2.0;
/* set up so that get (90, -180) phase corrects in F2 if f2180 flag is 'y' */
tau2 = d3 - (4.0*pwC/PI + 2.0*pw + 2.0e-6);
if (dm[B] == 'y')
{
tau2 = tau2 - (2.0*POWER_DELAY + PRG_START_DELAY + PRG_STOP_DELAY);
}
if(f2180[A] == 'y')
{
tau2 += (1.0/(2.0*sw2));
}
if (tau2 < 0.2e-6) tau2 = 0.0;
tau2 = tau2/2.0;
/* set up so that get (90, -180) phase corrects in F3 if f3180 flag is 'y' */
tau3 = d4;
if(f3180[A] == 'y')
{
tau3 += (1.0/(2.0*sw3));
}
if (tau3 < 0.2e-6) tau3 = 0.0;
tau3 = tau3/2.0;
initval(315.0, v7);
obsstepsize(1.0);
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
delay(10.0e-6);
obspower(tpwr);
decpower(pwClvl);
decpwrf(rf0);
dec2power(pwNlvl);
obsoffset(tofh);
decoffset(dof);
dec2offset(dof2);
txphase(t1);
xmtrphase(v7);
delay(d1);
if (gt0 > 0.2e-6)
{
decrgpulse(pwC,zero,2.0e-6,0.0);
dec2rgpulse(pwN,zero,2.0e-6,0.0);
zgradpulse(gzlvl0,gt0);
delay(1.0e-3);
}
decphase(t2);
rgpulse(pw,t1,2.0e-6,0.0);
xmtrphase(zero);
zgradpulse(gzlvl3,gt3);
delay(tauch - gt3);
decrgpulse(pwC,t2,2.0e-6,0.0);
status(B);
decpower(dpwr);
delay(tau2);
rgpulse(2.0*pw,t1,0.0,0.0);
decphase(zero);
if (tau2 > 2.0*pwN)
{
dec2rgpulse(2.0*pwN,zero,0.0,0.0);
delay(tau2 - 2.0*pwN);
}
else
delay(tau2);
status(A);
decpower(pwClvl);
decrgpulse(pwC,zero, 2.0e-6,2.0e-6);
txphase(zero);
delay(tauch + tau1 + SAPS_DELAY - gt3 - 4.0*pwC - 500.0e-6);
zgradpulse(gzlvl3,gt3);
delay(500.0e-6);
decrgpulse(pwC,zero,0.0, 0.0);
decphase(one);
decrgpulse(2.0*pwC, one, 0.2e-6, 0.0);
decphase(zero);
decrgpulse(pwC, zero, 0.2e-6, 0.0);
delay(tau1);
rgpulse(pw,zero,0.0,0.0);
delay(mix - gt4 - gt5 - pwN - 2.0e-3);
obsoffset(tof);
zgradpulse(gzlvl4,gt4);
delay(1.0e-3);
sim3pulse((double)0.0,pwC,pwN,zero,zero,zero,0.0,2.0e-6);
zgradpulse(gzlvl5,gt5);
delay(1.0e-3);
rgpulse(pw,zero,0.0,2.0e-6);
zgradpulse(gzlvl6,gt6);
delay(taunh - gt6 - 2.0e-6);
sim3pulse(2.0*pw,(double)0.0,2*pwN,zero,zero,zero,0.0,0.0);
delay(taunh - gt6 - 500.0e-6);
zgradpulse(gzlvl6,gt6);
txphase(one);
delay(500.0e-6);
rgpulse(pw,one,0.0,0.0);
txphase(two);
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, two, 2.0e-6, 2.0e-6);
obspower(tpwr);
zgradpulse(gzlvl7,gt7);
dec2phase(t3);
decoffset(dofcaco);
decpwrf(rfst);
delay(200.0e-6);
dec2rgpulse(pwN,t3,0.0,0.0);
dec2phase(t4);
delay(tau3);
rgpulse(2.0*pw, zero, 0.0, 0.0);
decshaped_pulse("stC200", 1.0e-3, zero, 0.0, 0.0);
delay(tau3);
delay(gt1 + 202.0e-6 - 1.0e-3 - 2.0*pw);
dec2rgpulse(2.0*pwN, t4, 0.0, 2.0e-6);
dec2phase(t5);
if(mag_flg[A] == 'y')
{
magradpulse(gzcal*gzlvl1, gt1);
}
else
{
zgradpulse(gzlvl1, gt1);
delay(4.0*GRADIENT_DELAY);
}
delay(200.0e-6 + WFG_START_DELAY + WFG_STOP_DELAY - 6.0*GRADIENT_DELAY);
sim3pulse(pw, 0.0, pwN, zero, zero, t5, 0.0, 2.0e-6);
dec2phase(zero);
zgradpulse(gzlvl8, gt8);
delay(taunh - gt8);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
delay(taunh - gt8 - 400.0e-6);
zgradpulse(gzlvl8, gt8);
txphase(one);
dec2phase(one);
delay(400.0e-6);
sim3pulse(pw, 0.0, pwN, one, zero, one, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(gzlvl9, gt9);
delay(taunh - gt9);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl9, gt9);
delay(taunh - gt9);
rgpulse(pw, zero, 0.0, 0.0);
delay((gt1/10.0) + gstab - 0.5*pw + 6.0*GRADIENT_DELAY + POWER_DELAY);
rgpulse(2.0*pw, zero, 0.0, 0.0);
if(mag_flg[A] == 'y')
{
magradpulse(icosel*gzcal*gzlvl2, gt1/10.0);
}
else
{
zgradpulse(icosel*gzlvl2, gt1/10.0);
delay(4.0*GRADIENT_DELAY);
}
dec2power(dpwr2);
delay(gstab);
status(C);
setreceiver(t11);
}
pulsesequence()
{
/* DECLARE VARIABLES */
char fscuba[MAXSTR],f1180[MAXSTR],f2180[MAXSTR],fsat[MAXSTR],
shape[MAXSTR],sh_ad[MAXSTR],f3180[MAXSTR],
N_flg[MAXSTR],diag_supp[MAXSTR];
int phase,
phase2,
phase3,
t1_counter,
t2_counter,
t3_counter, icosel;
double hscuba, /* length of 1/2 scuba delay */
pwx2, /* PW90 for X-nuc */
tsatpwr, /* low power level for presat*/
dhpwr2, /* power level for X hard pulses */
jxh, /* coupling for XH */
tauxh, /* delay = 1/(2jxh) */
tau1, /* t1/2 H */
tau2, /* t2/2 N */
tau3, /* t3/2 N */
sw1, /* spectral width in 1H dimension */
sw2, /* spectral width in 15N dimension */
sw3, /* spectral width in 15N dimension */
MIX, /* Total Mixing time for noesy portion */
pw_sl, /* selective 2ms pulse on water */
tpwrsl, /* power level for pw_sl */
ppm,nst,pws,bw,ofs, /* used by Pbox */
pwN,pwNlvl,compH,compC,pwC,pwClvl,
d_ad, /* C high power for adiabatic pulses */
pwc_ad, /* C 90 pulse width */
zeta, /* Bax-Logan trick */
zeta1, /* Bax-Logan trick */
BigT,
BigT1,
gzlvl0,
gzlvl1,
gzlvl2,
gzlvl3,
gzlvl4,
gzlvl5,
gzlvl6,
gzlvl7,
gzlvl8,
gzlvl9,
gzlvl10,
gzlvl11,
gzlvl12,
gstab,
gt1,
gt2,
gt3,
gt4,
gt5,
gt6,
gt7,
gt8,
gt9,
gt10,
gt11,
gt12;
/* LOAD VARIABLES */
pwNlvl=getval("pwNlvl");
pwN=getval("pwN");
compC=getval("compC");
pwC=getval("pwC");
pwClvl=getval("pwClvl");
compH=getval("compH");
jxh = getval("jxh");
dhpwr2 = getval("dhpwr2");
pwx2 = getval("pwx2");
tsatpwr = getval("tsatpwr");
hscuba = getval("hscuba");
phase = (int) (getval("phase") + 0.5);
phase2 = (int) (getval("phase2") + 0.5);
phase3 = (int) (getval("phase3") + 0.5);
sw1 = getval("sw1");
sw2 = getval("sw2");
sw3 = getval("sw3");
MIX = getval("MIX");
pw_sl = getval("pw_sl");
tpwrsl = getval("tpwrsl");
pwc_ad = getval("pwc_ad");
d_ad = getval("d_ad");
ni = getval("ni");
BigT = getval("BigT");
BigT1 = getval("BigT1");
gstab = getval("gstab");
gzlvl0 = getval("gzlvl0");
gzlvl1 = getval("gzlvl1");
gzlvl2 = getval("gzlvl2");
gzlvl3 = getval("gzlvl3");
gzlvl4 = getval("gzlvl4");
gzlvl5 = getval("gzlvl5");
gzlvl6 = getval("gzlvl6");
gzlvl7 = getval("gzlvl7");
gzlvl8 = getval("gzlvl8");
gzlvl9 = getval("gzlvl9");
gzlvl10 = getval("gzlvl10");
gzlvl11 = getval("gzlvl11");
gzlvl12 = getval("gzlvl12");
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");
getstr("fscuba",fscuba);
getstr("fsat",fsat);
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("f3180",f3180);
getstr("N_flg",N_flg);
getstr("diag_supp",diag_supp);
getstr("sh_ad",sh_ad);
getstr("shape",shape);
if(d_ad > 62) {
printf("chirp power is too high \n");
psg_abort(1);
}
if(pwc_ad > 1.2e-3) {
printf("adiabatic pulse is too long; set < 0.5 ms\n");
psg_abort(1);
}
setautocal(); /* activate auto-calibration flags */
if (autocal[0] != 'n')
/* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
strcpy(shape,"H2Osel");
strcpy(sh_ad,"C13adiab");
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq"); ofs = 0.0; pws = 0.0005; /*0.5 ms pulse */
bw = 200.0*ppm; nst = 1000; /* nst - number of steps */
C13adiab = pbox_makeA("C13adiab", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
H2Osel = pbox_Rsh("H2Osel", "sinc90", pw_sl, 0.0, compH*pw, tpwr);
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
}
pw_sl = H2Osel.pw; tpwrsl = H2Osel.pwr-1.0; /* 1dB correction applied */
d_ad = C13adiab.pwr; pwc_ad = C13adiab.pw;
pwx2=pwN; dhpwr2=pwNlvl;
}
/* check validity of parameter range */
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y'))
{
printf("incorrect Dec1 decoupler flags! ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'y'))
{
printf("incorrect Dec2 decoupler flags! ");
psg_abort(1);
}
if( tsatpwr > 8 )
{
printf("tsatpwr too large !!! ");
psg_abort(1);
}
if( dpwr > -16 )
{
printf("No C decoupling used in this expt. ");
psg_abort(1);
}
if( dpwr2 > -16 )
{
printf("No N decoupling used in this expt. ");
psg_abort(1);
}
if(gzlvl0 > 500) {
printf("gzlvl0_max is 500\n");
psg_abort(1);
}
if( gt1 > 3e-3 || gt2 > 3e-3 || gt3 > 3e-3 || gt4 > 3e-3
|| gt5 > 3e-3 || gt6 > 3e-3 || gt7 > 3e-3
|| gt8 > 3e-3 || gt9 > 3e-3 || gt10 > 3e-3 || gt11 > 3e-3
|| gt12 > 3e-3)
{
printf("gradients are on for too long !!! ");
psg_abort(1);
}
if(ix==1) {
if(f1180[A] != 'n' || f2180[A] !='y' || f3180[A] != 'y') {
printf("f1180 should be n, f2180 y, and f3180 should be y\n");
}
}
/* LOAD VARIABLES */
settable(t1, 4, phi1);
settable(t2, 1, phi2);
settable(t3, 1, phi3);
settable(t4, 1, phi4);
settable(t5, 1, phi5);
settable(t6, 1, phi6);
settable(t7, 1, phi7);
settable(t8, 1, phi8);
settable(t9, 2, phi9);
settable(t10, 4, rec);
/* INITIALIZE VARIABLES */
tauxh = 1/(4*jxh);
/* Phase incrementation for hypercomplex data */
if( phase == 2 ) {
tsadd(t2, 1, 4);
tsadd(t3, 1, 4);
}
if ( phase2 == 2 ) { /* Hypercomplex in t2 */
tsadd(t1, 1, 4);
}
if ( phase3 == 2 ) /* Hypercomplex in t3 */
{
tsadd(t6, 2, 4);
tsadd(t7, 2, 4);
tsadd(t8, 2, 4);
tsadd(t10, 2, 4);
icosel = -1;
}
else
icosel = 1;
/* calculate modifications to phases based on current t2/t3 values
to achieve States-TPPI acquisition */
if(ix==1)
d4_init = d4;
t3_counter = (int) ( (d4-d4_init)*sw3 + 0.5);
if(t3_counter %2) {
tsadd(t4,2,4);
tsadd(t5,2,4);
tsadd(t10,2,4);
}
if(ix==1)
d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5);
if(t2_counter %2) {
tsadd(t1,2,4);
tsadd(t10,2,4);
}
if(ix==1)
d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5);
if(t1_counter %2) {
tsadd(t2,2,4);
tsadd(t3,2,4);
tsadd(t10,2,4);
}
/* set up so that get (-90,180) phase corrects in F1 if f1180 flag is y */
tau1 = d2;
if(f1180[A] == 'y') {
tau1 += 1/(2.0*sw1);
}
tau1 = tau1/2.0;
if(tau1 < 0.2e-6) tau1 = 0.2e-6;
/* set up so that get (-90,180) phase corrects in F2 if f2180 flag is y */
tau2 = d3;
if(f2180[A] == 'y')
tau2 += ( 1.0/(2.0*sw2) - (4.0/PI)*pwx2
- 2.0*(2.0*GRADIENT_DELAY + 50.0e-6 + 5.0e-6) );
if(f2180[A] == 'n')
tau2 = ( tau2 - (4.0/PI)*pwx2
- 2.0*(2.0*GRADIENT_DELAY + 50.0e-6 + 5.0e-6) );
tau2 = tau2/2.0;
if(ix==1)
if((tau2 + 5.0e-6 - 0.5*(WFG_START_DELAY + 4.0*pw + WFG_STOP_DELAY)
< 5.0e-6) && N_flg[A] == 'n')
printf("tau2 is negative; set f1180 to y\n");
/* set up so that get (-90,180) phase corrects in F3 if f3180 flag is y */
tau3 = d4;
if(f3180[A] == 'y') tau3 += ( 1.0/(2.0*sw3) );
tau3 = tau3/2.0;
if( tau3 < 0.2e-6) tau3 = 2.0e-7;
/* Now include Bax/Logan trick */
if(ni != 1) {
if(diag_supp[A] == 'n')
zeta = (tauxh - gt5 - 102.0e-6 + 2.0*pwx2 - 2.0e-6);
else
zeta = (1.0/(8.0*93.39) - gt5 - 102.0e-6 + 2.0*pwx2 - 2.0e-6);
zeta = zeta / ( (double) (ni-1) );
if(zeta < 0.0) {
printf("problem with zeta\n");
psg_abort(1);
}
}
else
zeta = 0.0;
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2 - d2_init)*sw1 + 0.5 );
zeta1 = zeta*( (double)t1_counter );
tau1 = tau1 - zeta1;
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
obspower(tsatpwr); /* Set power for presaturation */
decpower(d_ad); /* Set decoupler1 power to d_ad */
dec2power(dhpwr2); /* Set decoupler2 power to dhpwr2 */
/* Presaturation Period */
if(fsat[0] == 'y')
{
txphase(zero);
rgpulse(d1,zero,2.0e-6,2.0e-6); /* presat */
obspower(tpwr); /* Set power for hard pulses */
if (fscuba[0] == 'y') /* Scuba pulse sequence */
{
hsdelay(hscuba);
rgpulse(pw,zero,1.0e-6,0.0); /* 90x180y90x */
rgpulse(2*pw,one,1.0e-6,0.0);
rgpulse(pw,zero,1.0e-6,0.0);
txphase(zero);
delay(hscuba);
}
}
else {
obspower(tpwr); /* Set power for hard pulses */
delay(d1);
}
status(B);
obsoffset(tof);
rcvroff();
delay(20.0e-6);
/* eliminate all magnetization originating from 15N */
dec2rgpulse(pwx2,zero,0.0,0.0);
delay(2.0e-6);
zgradpulse(gzlvl1,gt1);
delay(gstab);
rgpulse(pw,zero,0.0,0.0);
delay(2.0e-6);
zgradpulse(gzlvl2,gt2);
delay(2.0e-6);
delay(tauxh - gt2 - 4.0e-6); /* delay=1/4J(XH) */
sim3pulse(2*pw,0.0e-6,2*pwx2,zero,zero,zero,0.0,0.0);
delay(tauxh - gt2 - 202.0e-6); /* delay=1/4J(XH) */
txphase(one); dec2phase(t1);
delay(2.0e-6);
zgradpulse(gzlvl2,gt2);
delay(gstab);
rgpulse(pw,one,0.0,0.0);
/* shaped pulse */
obspower(tpwrsl);
shaped_pulse(shape,pw_sl,two,2.0e-6,0.0);
delay(2.0e-6);
obspower(tpwr);
/* shaped pulse */
delay(2.0e-6);
zgradpulse(gzlvl3,gt3);
delay(gstab);
txphase(zero);
dec2rgpulse(pwx2,t1,0.0,0.0);
dec2phase(zero);
if(N_flg[A] == 'n')
{
if(tau2 + 5.0e-6 - 0.5*(WFG2_START_DELAY
+ pwc_ad + WFG2_STOP_DELAY) < 0.2e-6)
{
rgradient('z',gzlvl0); /* use rgradient since shaping takes more time */
delay(tau2 + 5.0e-6 - 0.5*(WFG_START_DELAY + 4.0*pw + WFG_STOP_DELAY));
rgradient('z',0.0);
delay(50.0e-6);
shaped_pulse("composite",4.0*pw,zero,0.0,0.0); /* 90x-180y-90x */
rgradient('z',-1.0*gzlvl0);
delay(tau2 + 5.0e-6 - 0.5*(WFG_START_DELAY + 4.0*pw + WFG_STOP_DELAY));
rgradient('z',0.0);
delay(50.0e-6);
}
else
{
rgradient('z',gzlvl0); /* use rgradient since shaping takes more time */
delay(tau2 + 5.0e-6 - 0.5*(WFG2_START_DELAY
+ pwc_ad + WFG2_STOP_DELAY));
rgradient('z',0.0);
delay(50.0e-6);
simshaped_pulse("composite",sh_ad,4.0*pw,pwc_ad,zero,zero,0.0,0.0);
rgradient('z',-1.0*gzlvl0); /* use rgradient since shaping takes more time */
delay(tau2 + 5.0e-6 - 0.5*(WFG2_START_DELAY
+ pwc_ad + WFG2_STOP_DELAY));
rgradient('z',0.0);
delay(50.0e-6);
}
} /* N_flg[A] == y */
else
sim3pulse(2.0*pw,0.0,2.0*pwx2,zero,zero,zero,4.0e-6,4.0e-6);
dec2rgpulse(pwx2,zero,0.0,0.0);
delay(2.0e-6);
zgradpulse(gzlvl4,gt4);
delay(gstab);
if(diag_supp[A] == 'n') {
/* shaped pulse */
obspower(tpwrsl);
shaped_pulse(shape,pw_sl,t3,2.0e-6,0.0);
delay(2.0e-6);
obspower(tpwr);
/* shaped pulse */
rgpulse(pw,t2,2.0e-6,0.0);
txphase(t9);
delay(tau1 + tauxh + zeta1 - gt5 - 102.0e-6);
delay(2.0e-6);
zgradpulse(gzlvl5,gt5);
delay(100.0e-6);
dec2rgpulse(2.0*pwx2,zero,0.0,0.0);
delay(tau1);
rgpulse(2.0*pw,t9,0.0,0.0); txphase(one);
delay(tauxh - zeta1 - gt5 - 102.0e-6 + 2.0*pwx2);
delay(2.0e-6);
zgradpulse(gzlvl5,gt5);
delay(100.0e-6);
rgpulse(pw,one,0.0,0.0);
/* shaped pulse */
obspower(tpwrsl);
shaped_pulse(shape,pw_sl,one,2.0e-6,0.0);
delay(2.0e-6);
obspower(tpwr);
/* shaped pulse */
delay(MIX - gt6 - gstab -2.0e-6);
delay(2.0e-6);
zgradpulse(gzlvl6,gt6);
delay(gt6);
delay(gstab);
}
else {
initval(1.0,v4);
obsstepsize(45.0);
xmtrphase(v4);
/* shaped pulse */
obspower(tpwrsl);
shaped_pulse(shape,pw_sl,t3,2.0e-6,0.0);
delay(2.0e-6);
obspower(tpwr);
/* shaped pulse */
/*
xmtrphase(zero);
delay(2.0e-6);
initval(1.0,v4);
obsstepsize(45.0);
xmtrphase(v4);
*/
rgpulse(pw,t2,2.0e-6,0.0);
xmtrphase(zero);
txphase(t9);
delay(tau1 + 1.0/(8.0*93.39) + zeta1 - gt5 - 102.0e-6 - SAPS_DELAY);
delay(2.0e-6);
zgradpulse(gzlvl5,gt5);
delay(100.0e-6);
dec2rgpulse(2.0*pwx2,zero,0.0,0.0);
delay(tau1);
rgpulse(2.0*pw,t9,0.0,0.0); txphase(one);
delay(1.0/(8.0*93.39) - zeta1 - gt5 - 102.0e-6 + 2.0*pwx2);
delay(2.0e-6);
zgradpulse(gzlvl5,gt5);
delay(100.0e-6);
rgpulse(pw,one,0.0,0.0);
/* shaped pulse */
obspower(tpwrsl);
shaped_pulse(shape,pw_sl,one,2.0e-6,0.0);
delay(2.0e-6);
obspower(tpwr);
/* shaped pulse */
delay(2.0e-6);
zgradpulse(gzlvl6,gt6/2.0);
delay(gstab);
delay(MIX - 1.5*gt6 - 2.0*(gstab+2.0e-6) - 2.0*pwx2);
dec2rgpulse(2.0*pwx2,zero,0.0,0.0);
delay(2.0e-6);
zgradpulse(gzlvl6,gt6);
delay(gstab);
}
rgpulse(pw,two,2.0e-6,0.0);
/* shaped pulse */
obspower(tpwrsl);
shaped_pulse(shape,pw_sl,zero,2.0e-6,0.0);
delay(2.0e-6); txphase(zero);
obspower(tpwr);
/* shaped pulse */
delay(2.0e-6);
zgradpulse(gzlvl7,gt7);
delay(2.0e-6);
delay(tauxh
- POWER_DELAY - 2.0e-6 - WFG_START_DELAY
- pw_sl - WFG_STOP_DELAY - 2.0e-6 - POWER_DELAY
- gt7 - 4.0e-6); /* delay=1/4J(XH) */
sim3pulse(2*pw,0.0e-6,2*pwx2,zero,zero,zero,0.0,0.0);
delay(tauxh
- gt7 - gstab -2.0e-6
- POWER_DELAY - 2.0e-6 - WFG_START_DELAY
- pw_sl - WFG_STOP_DELAY - 2.0e-6 - POWER_DELAY);
delay(2.0e-6);
zgradpulse(gzlvl7,gt7);
delay(gt7);
delay(gstab);
/* shaped pulse */
obspower(tpwrsl);
shaped_pulse(shape,pw_sl,one,2.0e-6,0.0);
obspower(tpwr);
delay(2.0e-6); txphase(zero);
/* shaped pulse */
rgpulse(pw,one,0.0,0.0);
delay(2.0e-6);
zgradpulse(gzlvl8,gt8);
delay(gstab);
txphase(t6);
if(phase3 == 1)
dec2rgpulse(pwx2,t4,4.0e-6,0.0);
if(phase3 == 2)
dec2rgpulse(pwx2,t5,4.0e-6,0.0);
decphase(zero);
if(tau3 - 0.5*(WFG_START_DELAY
+ pwc_ad + WFG_STOP_DELAY)
< 0.2e-6) {
delay(tau3);
delay(tau3);
}
else {
delay(tau3 - 0.5*(WFG_START_DELAY
+ pwc_ad + WFG_STOP_DELAY));
decshaped_pulse(sh_ad,pwc_ad,zero,0.0,0.0);
delay(tau3 - 0.5*(WFG_START_DELAY
+ pwc_ad + WFG_STOP_DELAY));
}
delay(2.0e-6);
zgradpulse(-1.0*gzlvl11,gt11);
delay(100.0e-6);
delay(BigT - 4.0/PI*pwx2 + pw - 2.0*GRADIENT_DELAY - gt11
- 102.0e-6);
dec2rgpulse(2.0*pwx2,zero,0.0,0.0);
delay(2.0e-6);
zgradpulse(gzlvl11,gt11);
delay(100.0e-6);
delay(BigT - 2.0*GRADIENT_DELAY - gt11
- 102.0e-6);
rgpulse(pw,t6,0.0,0.0);
/* shaped pulse */
obspower(tpwrsl);
shaped_pulse(shape,pw_sl,t7,2.0e-6,0.0);
delay(2.0e-6); txphase(zero);
obspower(tpwr);
/* shaped pulse */
delay(2.0e-6);
zgradpulse(gzlvl9,gt9);
delay(100.0e-6);
delay(tauxh
- POWER_DELAY - 2.0e-6 - WFG_START_DELAY
- pw_sl - WFG_STOP_DELAY - 2.0e-6 - POWER_DELAY
- gt9 - 102.0e-6);
sim3pulse(2.0*pw,0.0,2.0*pwx2,zero,zero,zero,0.0,0.0);
dec2phase(t8);
delay(2.0e-6);
zgradpulse(gzlvl9,gt9);
delay(100.0e-6);
delay(tauxh
- gt9 - 102.0e-6
- POWER_DELAY - 2.0e-6 - WFG_START_DELAY
- pw_sl - WFG_STOP_DELAY - 2.0e-6 - POWER_DELAY);
/* shaped pulse */
obspower(tpwrsl);
shaped_pulse(shape,pw_sl,zero,2.0e-6,0.0);
obspower(tpwr);
delay(2.0e-6); txphase(zero);
/* shaped pulse */
sim3pulse(pw,0.0,pwx2,zero,zero,t8,0.0,0.0);
dec2phase(zero);
delay(2.0e-6);
zgradpulse(gzlvl10,gt10);
delay(2.0e-6);
delay(tauxh - gt10 - 4.0e-6);
sim3pulse(2*pw,0.0e-6,2*pwx2,zero,zero,zero,2.0e-6,2.0e-6);
delay(2.0e-6);
zgradpulse(gzlvl10,gt10);
delay(100.0e-6);
delay(tauxh
- gt10 - 102.0e-6
+ 2.0/PI*pw - pwx2 + 0.5*(pwx2-pw));
dec2rgpulse(pwx2,zero,0.0,0.0);
dec2power(dpwr2); /* Very Important */
decpower(dpwr);
delay(BigT1 - 2.0*POWER_DELAY);
rgpulse(2.0*pw,zero,0.0,0.0);
delay(2.0e-6);
zgradpulse(-1.0*icosel*gzlvl12,gt12);
delay(50.0e-6);
delay(BigT1 - 2.0*GRADIENT_DELAY - 52.0e-6 - gt12);
/* acquire data */
status(C);
setreceiver(t10);
}
void pulsesequence()
{
/* DECLARE VARIABLES */
char aliph[MAXSTR], /* aliphatic CHn groups only */
arom[MAXSTR], /* aromatic CHn groups only */
wudec[MAXSTR], /* automatic WURST decoupling */
CNrefoc[MAXSTR], /* flag for refocusing 15N during indirect H1 evolution */
SBSUPR[MAXSTR], /* flag for side-band suppression (use 8 step phase cycle) */
f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
mag_flg[MAXSTR], /* magic angle gradient */
f2180[MAXSTR]; /* Flag to start t2 @ halfdwell */
int icosel, /* used to get n and p type */
PRexp, /* projection-reconstruction flag */
t1_counter, /* used for states tppi in t1 */
t2_counter; /* used for states tppi in t2 */
double csa, sna, tau1, tau2, /* t1 and t2 delays */
bw, ofs, ppm, pwd, nst,
rfst = 0.0, /* fine power level for adiabatic pulse initialized */
slpwr = getval("slpwr"), /* spinlock power level */
slofs = getval("slofs"), /* spinlock offset (in Hz) from carrier frequency */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
compN = getval("compN"), /* adjustment for N15 amplifier compression */
pra = M_PI*getval("pra")/180.0,
jch = getval("jch"), /* CH coupling constant */
ni2 = getval("ni2"),
pwC = getval("pwC"), /* PW90 for 13C nucleus @ pwClvl */
pwClvl = getval("pwClvl"), /* high power for 13C hard pulses on dec1 */
pwC180 = getval("pwC180"), /* PW180 for 13C nucleus in INEPT transfers */
pwN = getval("pwN"), /* PW90 for 15N nucleus @ pwNlvl */
pwNlvl = getval("pwNlvl"), /* high power for 15N hard pulses on dec2 */
pwClw=getval("pwClw"),
pwNlw=getval("pwNlw"),
pwZlw=0.0, /* largest of pwNlw and 2*pwClw */
mix = getval("mix"), /* tocsy mix time */
sw1 = getval("sw1"), /* spectral width in t1 (H) */
sw2 = getval("sw2"), /* spectral width in t2 (C) */
gstab = getval("gstab"), /* gradient recovery delay (300 us recom.) */
gsign = 1.0,
gzcal = getval("gzcal"), /* dac to G/cm conversion factor */
gt0 = getval("gt0"),
gt1 = getval("gt1"),
gt2 = getval("gt2"),
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gt6 = getval("gt6"),
gzlvl0 = getval("gzlvl0"),
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6");
/* LOAD VARIABLES */
getstr("aliph",aliph);
getstr("arom",arom);
getstr("wudec",wudec);
getstr("CNrefoc",CNrefoc);
getstr("mag_flg",mag_flg);
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("SBSUPR",SBSUPR);
/* LOAD PHASE TABLE */
settable(t1,2,phi1);
settable(t2,4,phi2);
settable(t3,8,phi3);
settable(t4,4,rec);
settable(t5,1,phi5);
/* CHECK VALIDITY OF PARAMETER RANGES */
if((dm[A] == 'y' || dm[C] == 'y' ))
{
printf("incorrect 13C decoupler flags! dm='nnnn' or 'nnny' only ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[C] == 'y' ))
{
printf("incorrect 15N decoupler flags! No decoupling in relax or mix periods ");
psg_abort(1);
}
if( dpwr > 49 )
{
printf("don't fry the probe, DPWR too large! ");
psg_abort(1);
}
if( dpwr2 > 49 )
{
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( slpwr > 49.0 )
{
printf("dont fry the probe, spinlock strength too high ! ");
psg_abort(1);
}
if( pwC > 200.0e-6 )
{
printf("dont fry the probe, pwC too high ! ");
psg_abort(1);
}
if( gt0 > 15e-3 || gt1 > 15e-3 || gt2 > 15e-3 || gt3 > 15e-3 || gt4 > 15e-3 || gt5 > 15e-3 || gt6 > 15e-3 )
{
printf("gti values < 15e-3\n");
psg_abort(1);
}
if( gzlvl3*gzlvl4 > 0.0 )
if (phase1 == 2)
tsadd(t1,1,4);
if (phase2 == 1) {tsadd(t5,2,4); icosel = +1;}
else icosel = -1;
/* set up Projection-Reconstruction experiment */
PRexp = 0;
if((pra > 0.0) && (pra < 90.0)) PRexp = 1;
csa = cos(pra);
sna = sin(pra);
if(PRexp)
{
tau1 = d2*csa;
tau2 = d2*sna;
}
else
{
tau1 = d2;
tau2 = d3;
}
if((f1180[A] == 'y') && (ni > 1.0)) /* Set up f1180 tau1 = t1 */
tau1 += 1.0/(2.0*sw1);
tau1 = tau1/2.0;
if((PRexp == 0) && (f2180[A] == 'y') && (ni2 > 1.0)) /* Set up f2180 tau2 = t2 */
tau2 += 1.0/(2.0*sw2);
tau2 = tau2/2.0;
if(tau1 < 0.2e-7) tau1 = 2.0e-7;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2 ;
t1_counter = (int) ((d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2) { tsadd(t1,2,4); tsadd(t4,2,4); }
if(PRexp==0)
{
if( ix == 1) d3_init = d3 ;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2) { tsadd(t2,2,4); tsadd(t4,2,4); }
}
/* calculate 3db lower power hard pulses for simultaneous CN decoupling during
indirect H1 evoluion pwNlw and pwClw should be calculated by the macro that
calls the experiment. */
if (CNrefoc[A] == 'y')
{
if (pwNlw==0.0) pwNlw = compN*pwN*exp(3.0*2.303/20.0);
if (pwClw==0.0) pwClw = compC*pwC*exp(3.0*2.303/20.0);
if (pwNlw > 2.0*pwClw) pwZlw=pwNlw;
else pwZlw=2.0*pwClw;
}
/* make sure gt3 and gt1 have always opposite sign to help dephasing H2O */
if (gzlvl3*gzlvl1 > 0.0) gsign=-1.0;
else gsign=1.0;
ppm = getval("dfrq"); ofs = 0.0; nst = 1000; /* number of steps */
if(arom[A]=='y') /* AROMATIC spectrum only */
bw = 40.0*ppm;
else if(aliph[A]=='y') /* ALIPHATIC spectrum only */
bw = 80.0*ppm;
else
{
bw = 0.1/(pwC*compC); /* maximum bandwidth */
bw = pwC180*bw*bw;
}
if(FIRST_FID)
{
adC180 = pbox_makeA("adC180", "wurst2i", bw, pwC180, ofs, compC*pwC, pwClvl, nst);
wuHmix = pbox_Adec("adsl", "amwurst", 0.0, mix, slofs, 0.0, 0.0);
pwd = 0.0013;
if(wudec[A]=='y')
wuCdec = pbox_Adec("wurstC", "WURST40", bw, pwd, ofs, compC*pwC, pwClvl);
}
rfst = adC180.pwrf;
wuHmix.pwr = slpwr;
wuHmix.pwrf = 4095.0;
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
presat();
obspower(tpwr); /* Set transmitter power for hard 1H pulses */
decpower(pwClvl); /* Set Dec1 power for hard 13C pulses */
dec2power(pwNlvl); /* Set Dec2 power for decoupling during tau1 */
decpwrf(4095.0);
dec2pwrf(4095.0);
/* destroy N15 and C13 magnetization */
if (CNrefoc[A] == 'y') dec2rgpulse(pwN, zero, 0.0, 0.0);
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(gstab);
if (CNrefoc[A] == 'y') dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
decphase(zero);
dec2phase(zero);
rcvroff();
delay(gstab);
status(B);
rgpulse(pw, t1, rof1 ,rof1); /* 90 deg 1H pulse */
txphase(zero);
if (ni > 0)
{
if ((CNrefoc[A]=='y') && (tau1 > pwZlw +2.0*pw/PI +3.0*SAPS_DELAY +2.0*POWER_DELAY +2.0*rof1))
{
decpower(pwClvl-3.0); dec2power(pwNlvl-3.0);
delay(tau1 -pwNlw -2.0*pw/PI -3.0*SAPS_DELAY -2.0*POWER_DELAY -2.0*rof1);
if (pwNlw > 2.0*pwClw)
{
dec2rgpulse(pwNlw -2.0*pwClw,zero,rof1,0.0);
sim3pulse(0.0,pwClw,pwClw,zero,zero,zero,0.0,0.0);
decphase(one);
sim3pulse(0.0,2*pwClw,2*pwClw,zero,one,zero,0.0,0.0);
decphase(zero);
sim3pulse(0.0,pwClw,pwClw,zero,zero,zero,0.0,0.0);
dec2rgpulse(pwNlw -2.0*pwClw,zero,0.0,rof1);
}
else
{
decrgpulse(2.0*pwClw-pwNlw,zero,rof1,0.0);
sim3pulse(0.0,pwNlw-pwClw,pwNlw-pwClw,zero,zero,zero,0.0,0.0);
decphase(one);
sim3pulse(0.0,2.0*pwClw,2.0*pwClw,zero,one,zero,0.0,0.0);
decphase(zero);
sim3pulse(0.0,pwNlw-pwClw,pwNlw-pwClw,zero,zero,zero,0.0,0.0);
decrgpulse(2.0*pwClw-pwNlw,zero,0.0,rof1);
}
decpower(pwClvl); dec2power(pwNlvl);
delay(tau1 -pwZlw -2.0*pw/PI -SAPS_DELAY -2.0*POWER_DELAY -2.0*rof1);
}
else if (tau1 > 2.0*pwC +2.0*pw/PI +3.0*SAPS_DELAY +2.0*rof1)
{
delay(tau1 -2.0*pwC -2.0*pw/PI -3.0*SAPS_DELAY -2.0*rof1);
decrgpulse(pwC, zero, rof1, 0.0);
decphase(one);
decrgpulse(2.0*pwC, one, 0.0, 0.0);
decphase(zero);
decrgpulse(pwC, zero, 0.0, rof1);
delay(tau1 -2.0*pwC -2.0*pw/PI -SAPS_DELAY -2.0*rof1);
}
else if (tau1 > 2.0*pw/PI +2.0*SAPS_DELAY +rof1)
delay(2.0*tau1 -4.0*pw/PI -2.0*SAPS_DELAY -2.0*rof1);
}
rgpulse(pw, zero, rof1, rof1); /* 2nd 1H 90 pulse */
status(C);
zgradpulse(gzlvl0,gt0);
delay(gstab);
obspower(slpwr);
xmtron();
obsprgon(wuHmix.name, 1.0/wuHmix.dmf, wuHmix.dres);
delay(mix);
obsprgoff(); xmtroff();
decrgpulse(pwC,zero,2.0e-6,2.0e-6);
zgradpulse(-gzlvl0,gt0);
obspower(tpwr);
decpwrf(rfst); /* fine power for inversion pulse */
delay(gstab);
/* FIRST HSQC INEPT TRANSFER */
rgpulse(pw,zero,0.0,0.0);
zgradpulse(gzlvl4, gt4);
delay(1/(4.0*jch) -gt4 -2.0*GRADIENT_DELAY -WFG2_START_DELAY -pwC180*0.45);
simshaped_pulse("","adC180",2*pw,pwC180,zero,zero,0.0,0.0);
decphase(zero);
zgradpulse(gzlvl4, gt4);
decpwrf(4095.0);
txphase(one);
delay(1/(4.0*jch) -gt4 -2.0*GRADIENT_DELAY -pwC180*0.45 -PWRF_DELAY -SAPS_DELAY);
rgpulse(pw,one,0.0,0.0);
zgradpulse(gsign*gzlvl3, gt3);
txphase(zero);
delay(gstab);
/* C13 EVOLUTION */
decrgpulse(pwC,t2,0.0,0.0);
delay(tau2);
rgpulse(2.0*pw,zero,0.0,0.0);
delay(tau2);
decphase(zero);
delay(gt1 +2.0*GRADIENT_DELAY +gstab -2.0*pw -SAPS_DELAY);
decrgpulse(2*pwC,zero,0.0,0.0);
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1);
else zgradpulse(gzlvl1, gt1);
decphase(t5);
delay(gstab);
decrgpulse(pwC,t5,0.0,0.0);
delay(pw);
rgpulse(pw,zero,0.0,0.0);
zgradpulse(gzlvl5, gt5);
decphase(zero);
delay(1/(8.0*jch) -gt5 -SAPS_DELAY -2.0*GRADIENT_DELAY); /* d3 = 1/8*Jch */
decrgpulse(2.0*pwC,zero,0.0,2.0e-6);
rgpulse(2.0*pw,zero,0.0,0.0);
zgradpulse(gzlvl5, gt5);
decphase(one);
txphase(one);
delay(1/(8.0*jch) -gt5 -2.0*SAPS_DELAY -2.0*GRADIENT_DELAY); /* d3 = 1/8*Jch */
delay(pwC);
decrgpulse(pwC,one,0.0,2.0e-6);
rgpulse(pw,one,0.0,0.0);
zgradpulse(gzlvl6, gt6);
decpwrf(rfst); /* fine power for inversion pulse */
decphase(zero);
txphase(zero);
delay(1/(4.0*jch) -gt6 -pwC180*0.45 -PWRF_DELAY
-WFG2_START_DELAY -2.0*SAPS_DELAY -2.0*GRADIENT_DELAY); /* d2 = 1/4*Jch */
simshaped_pulse("","adC180",2*pw,pwC180,zero,zero,0.0,0.0);
decphase(zero);
zgradpulse(gzlvl6, gt6);
decpwrf(4095.0);
delay(1/(4.0*jch) -gt6 -pwC180*0.45 -PWRF_DELAY -2.0*GRADIENT_DELAY); /* d2 = 1/4*Jch */
rgpulse(pw,zero,0.0,0.0);
if (SBSUPR[A]=='y') delay(gt2 +gstab +2.0*GRADIENT_DELAY +2.0*pwC
+SAPS_DELAY +rof2 +POWER_DELAY);
else delay(gt2 +gstab +2.0*GRADIENT_DELAY +POWER_DELAY);
rgpulse(2*pw,zero,0.0,0.0);
if (mag_flg[A] == 'y') magradpulse(icosel*gzcal*gzlvl2, gt2);
else zgradpulse(icosel*gzlvl2, gt2);
delay(gstab);
if (SBSUPR[A]=='y') {
decrgpulse(pwC,zero,0.0,0.0);
decphase(t3);
decrgpulse(pwC,t3,0.0,rof2);
}
setreceiver(t4);
rcvron();
if ((wudec[A]=='y') && (dm[D] == 'y'))
{
decpower(wuCdec.pwr+3.0);
decprgon("wurstC", 1.0/wuCdec.dmf, wuCdec.dres);
decon();
}
else
{
decpower(dpwr);
status(D);
}
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */
C13refoc[MAXSTR], /* C13 sech/tanh pulse in middle of t1*/
NH2only[MAXSTR], /* spectrum of only NH2 groups */
amino[MAXSTR], /* select amino nitrogens */
imino[MAXSTR], /* select imino nitrogens */
T1[MAXSTR], /* insert T1 relaxation delay */
T1rho[MAXSTR], /* insert T1rho relaxation delay */
T2[MAXSTR], /* insert T2 relaxation delay */
bottom[MAXSTR],
right[MAXSTR],
TROSY[MAXSTR]; /* do TROSY on N15 and H1 */
int icosel, /* used to get n and p type */
t1_counter, /* used for states tppi in t1 */
rTnum, /* number of relaxation times, relaxT */
rTcounter; /* to obtain maximum relaxT, ie relaxTmax */
double tau1, /* t1 delay */
lambda = 0.91/(4.0*getval("JNH")), /* 1/4J H1 evolution delay */
tNH = 1.0/(4.0*getval("JNH")), /* 1/4J N15 evolution delay */
relaxT = getval("relaxT"), /* total relaxation time */
rTarray[1000], /* to obtain maximum relaxT, ie relaxTmax */
maxrelaxT = getval("maxrelaxT"), /* maximum relaxT in all exps */
ncyc, /* number of pulsed cycles in relaxT */
/* the sech/tanh pulse is automatically calculated by the macro "rna_cal", */ /* and is called directly from your shapelib. */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfC, /* maximum fine power when using pwC pulses */
rfst, /* fine power for the rna_stC140 pulse */
/* temporary Pbox parameters */
bw, pws, ofs, ppm, nst, /* bandwidth, pulsewidth, offset, ppm, # steps */
compH = getval("compH"), /* adjustment for H1 amplifier compression */
compN = getval("compN"), /* adjustment for N15 amplifier compression */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
calH = getval("calH"), /* multiplier on a pw pulse for H1 calibration */
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs, /* power for the pwHs ("H2Osinc") pulse */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
calN = getval("calN"), /* multiplier on a pwN pulse for calibration */
slNlvl, /* power for N15 spin lock */
slNrf = 1500.0, /* RF field in Hz for N15 spin lock at 600 MHz */
dof2a, /* offset for imino/amino */
sw1 = getval("sw1"),
gt1 = getval("gt1"), /* coherence pathway gradients */
gzcal = getval("gzcal"), /* dac to G/cm conversion */
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
BPpwrlimits, /* =0 for no limit, =1 for limit */
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5");
P_getreal(GLOBAL,"BPpwrlimits",&BPpwrlimits,1);
getstr("f1180",f1180);
getstr("mag_flg",mag_flg);
getstr("C13refoc",C13refoc);
getstr("NH2only",NH2only);
getstr("T1",T1);
getstr("T1rho",T1rho);
getstr("T2",T2);
getstr("bottom",bottom);
getstr("right",right);
getstr("TROSY",TROSY);
getstr("imino",imino);
getstr("amino",amino);
/* LOAD PHASE TABLE */
settable(t3,2,phi3);
if (TROSY[A]=='y')
{ settable(t1,1,ph_x);
if (bottom[A]=='y')
settable(t4,1,phx);
else
settable(t4,1,ph_x);
if (right[A]=='y')
settable(t10,1,phy);
else
settable(t10,1,ph_y);
settable(t9,1,phx);
settable(t11,1,phx);
settable(t12,2,recT);
}
else
{ settable(t1,1,phx);
settable(t4,1,phx);
settable(t9,8,phi9);
settable(t10,1,phx);
settable(t11,1,phy);
settable(t12,4,rec);
}
/* INITIALIZE VARIABLES */
dof2a=dof2;
/* IMINO-region setting of dof2 */
if (imino[A] == 'y') dof2a=dof2-45*dfrq2;
if (amino[A] == 'y') dof2a=dof2-115*dfrq2;
if ((imino[A] == 'n') && (amino[A] == 'n')) dof2a=dof2;
/* maximum fine power for pwC pulses (and initialize rfst) */
rfC = 4095.0;
rfst=0.0;
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
/* 180 degree adiabatic C13 pulse covers 140 ppm */
if (C13refoc[A]=='y')
{ rfst = (compC*4095.0*pwC*4000.0*sqrt((21.0*sfrq/600.0+7.0)/0.35));
rfst = (int) (rfst + 0.5);
if ( 1.0/(4000.0*sqrt((21.0*sfrq/600.0+7.0)/0.35)) < pwC )
{ text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((21.0*sfrq/600.0+7.0)/0.35))) );
psg_abort(1);
}
}
/* selective H20 one-lobe sinc pulse */
tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/
tpwrs = (int) (tpwrs); /*power than a square pulse */
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq");
bw = 140.0*ppm;
pws = 0.001;
ofs = 0.0;
nst = 1000.0;
if (C13refoc[A]=='y')
stC140 = pbox_makeA("rna_stC140", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
H2Osinc = pbox_Rsh("rna_H2Osinc", "sinc90", pwHs, 0.0, compH*pw, tpwr);
if (dm3[B] == 'y') H2ofs = 3.2;
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
}
if (C13refoc[A]=='y') rfst = stC140.pwrf;
pwHs = H2Osinc.pw;
tpwrs = H2Osinc.pwr;
}
/* power level for N15 spinlock (90 degree pulse length calculated first) */
slNlvl = 1/(4.0*slNrf*sfrq/600.0) ;
slNlvl = pwNlvl - 20.0*log10(slNlvl/(pwN*compN));
slNlvl = (int) (slNlvl + 0.5);
/* use 1/8J times for relaxation measurements of NH2 groups */
if ( (NH2only[A]=='y') && ((T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y')) )
{
tNH = tNH/2.0;
}
/* reset calH and calN for 2D if inadvertently left at 2.0 */
if (ni>1.0) {
calH=1.0;
calN=1.0;
}
/* CHECK VALIDITY OF PARAMETER RANGES */
if ( ((imino[A] == 'y') && (amino[A] == 'y')) )
{
printf(" Choose ONE of the cases: imino='y' OR amino='y' ");
psg_abort(1);
}
if ( ((imino[A] == 'y') && (NH2only[A] == 'y')) )
{
printf(" NH2only='y' only valide for amino='y' ");
psg_abort(1);
}
if ((TROSY[A]=='y') && (gt1 < -2.0e-4 + pwHs + 1.0e-4 + 2.0*POWER_DELAY))
{ text_error( " gt1 is too small. Make gt1 equal to %f or more.\n",
(-2.0e-4 + pwHs + 1.0e-4 + 2.0*POWER_DELAY) );
psg_abort(1);
}
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ))
{
text_error("incorrect dec1 decoupler flags! Should be 'nnn' ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[B] == 'y'))
{
text_error("incorrect dec2 decoupler flags! Should be 'nny' ");
psg_abort(1);
}
if( dpwr2 > 50 )
{
text_error("don't fry the probe, DPWR2 too large! ");
psg_abort(1);
}
if( pw > 50.0e-6 )
{
text_error("dont fry the probe, pw too high ! ");
psg_abort(1);
}
if( (pwN > 100.0e-6) && (pwNlvl > 54) )
{
text_error("dont fry the probe, pwN too high ! ");
psg_abort(1);
}
/* RELAXATION TIMES AND FLAGS */
/* evaluate maximum relaxT, relaxTmax chosen by the user */
rTnum = getarray("relaxT", rTarray);
relaxTmax = rTarray[0];
for (rTcounter=1; rTcounter<rTnum; rTcounter++)
if (relaxTmax < rTarray[rTcounter]) relaxTmax = rTarray[rTcounter];
/* compare relaxTmax with maxrelaxT */
if (maxrelaxT > relaxTmax) relaxTmax = maxrelaxT;
if ( ((T1rho[A]=='y') || (T2[A]=='y')) && (relaxTmax > d1) )
{
text_error("Maximum relaxation time, relaxT, is greater than d1 ! ");
psg_abort(1);
}
if ( ((T1[A]=='y') && (T1rho[A]=='y')) || ((T1[A]=='y') && (T2[A]=='y')) ||
((T1rho[A]=='y') && (T2[A]=='y')) )
{
text_error("Choose only one relaxation measurement ! ");
psg_abort(1);
}
if ( ((T1[A]=='y') || (T1rho[A]=='y')) &&
((relaxT*100.0 - (int)(relaxT*100.0+1.0e-4)) > 1.0e-6) )
{
text_error("Relaxation time, relaxT, must be zero or multiple of 10msec");
psg_abort(1);
}
if ( (T2[A]=='y') &&
(((relaxT+0.01)*50.0 - (int)((relaxT+0.01)*50.0+1.0e-4)) > 1.0e-6) )
{
text_error("Relaxation time, relaxT, must be odd multiple of 10msec");
psg_abort(1);
}
if ( ((T1rho[A]=='y') || (T2[A]=='y')) && (relaxTmax > 0.25) && (ix==1) )
{
printf("WARNING, sample heating may result in a reduced lock level for relaxT>0.25sec");
}
if ( ((T1rho[A]=='y') || (T2[A]=='y')) && (relaxTmax > 0.5) )
{
text_error("relaxT greater than 0.5 seconds will heat sample");
psg_abort(1);
}
if ( ((NH2only[A]=='y') || (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y'))
&& (TROSY[A]=='y') )
{
text_error("TROSY not implemented with NH2 spectrum, or relaxation exps.");
psg_abort(1);
}
if ((TROSY[A]=='y') && (dm2[C] == 'y'))
{
text_error("Choose either TROSY='n' or dm2='nnn' ! ");
psg_abort(1);
}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (TROSY[A]=='y')
{ if (phase1 == 1) icosel = -1;
else {
tsadd(t4,2,4);
tsadd(t10,2,4);
icosel = +1;
}
}
else {
if (phase1 == 1) {
tsadd(t10,2,4);
icosel = +1;
}
else icosel = -1;
}
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{
tau1 += ( 1.0 / (2.0*sw1) );
if(tau1 < 0.2e-6) tau1 = 0.0;
}
tau1 = tau1/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{
tsadd(t3,2,4);
tsadd(t12,2,4);
}
/* Correct inverted signals for NH2 only spectra */
if ((NH2only[A]=='y') && (T1[A]=='n') && (T1rho[A]=='n') && (T2[A]=='n'))
{
tsadd(t3,2,4);
}
/* BEGIN PULSE SEQUENCE */
status(A);
obspower(tpwr);
decpower(pwClvl);
decpwrf(rfC);
dec2power(pwNlvl);
dec2offset(dof2a);
txphase(zero);
decphase(zero);
dec2phase(zero);
delay(d1);
/* xxxxxxxxxxxxxxxxx CONSTANT SAMPLE HEATING FROM N15 RF xxxxxxxxxxxxxxxxx */
if (T1rho[A]=='y')
{ dec2power(slNlvl);
dec2rgpulse(relaxTmax-relaxT, zero, 0.0, 0.0);
dec2power(pwNlvl);
}
if (T2[A]=='y')
{ ncyc = 8.0*100.0*(relaxTmax - relaxT);
if (BPpwrlimits > 0.5)
{
dec2power(pwNlvl-3.0); /* reduce for probe protection */
pwN=pwN*compN*1.4;
}
if (ncyc > 0)
{ initval(ncyc,v1);
loop(v1,v2);
delay(0.625e-3 - pwN);
dec2rgpulse(2*pwN, zero, 0.0, 0.0);
delay(0.625e-3 - pwN);
endloop(v2);
}
if (BPpwrlimits > 0.5)
{
dec2power(pwNlvl); /* restore normal value */
pwN=getval("pwN");
}
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
rcvroff();
if (TROSY[A]=='n') dec2rgpulse(pwN, zero, 0.0, 0.0);
decrgpulse(pwC, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
if (TROSY[A]=='n') dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
decpwrf(rfst);
txphase(t1);
delay(5.0e-4);
if(dm3[B] == 'y') /*optional 2H decoupling on */
{ lk_hold();
dec3unblank();
dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank();
setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
}
rgpulse(calH*pw,t1,0.0,0.0); /* 1H pulse excitation */
txphase(zero);
dec2phase(zero);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
txphase(one);
zgradpulse(gzlvl0, gt0);
delay(lambda - gt0);
rgpulse(pw, one, 0.0, 0.0);
txphase(two);
obspower(tpwrs);
shaped_pulse("rna_H2Osinc", pwHs, two, 5.0e-5, 0.0);
obspower(tpwr);
zgradpulse(gzlvl3, gt3);
dec2phase(t3);
delay(2.0e-4);
dec2rgpulse(calN*pwN, t3, 0.0, 0.0);
txphase(zero);
decphase(zero);
/* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 RELAXATION xxxxxxxxxxxxxxxxxxxx */
if ( (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y') )
{
dec2phase(one);
zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */
delay(tNH - gt4 - 2.0*GRADIENT_DELAY);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, one, 0.0, 0.0);
zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */
delay(tNH - gt4 - 2.0*GRADIENT_DELAY);
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
if (T1[A]=='y')
{
dec2rgpulse(pwN, one, 0.0, 0.0);
dec2phase(three);
zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */
delay(2.5e-3 - gt0 - 2.0*GRADIENT_DELAY - pw);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(2.5e-3 - pw);
ncyc = (100.0*relaxT);
initval(ncyc,v4);
if (ncyc > 0)
{ loop(v4,v5);
delay(2.5e-3 - pw);
rgpulse(2.0*pw, two, 0.0, 0.0);
delay(2.5e-3 - pw);
delay(2.5e-3 - pw);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(2.5e-3 - pw);
endloop(v5);
}
dec2rgpulse(pwN, three, 0.0, 0.0);
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
/* Theory suggests 8.0 is better than 2PI as RF */
/* field multiplier and experiment confirms this.*/
if (T1rho[A]=='y') /* Shift evolution of 2.0*pwN/PI for one pulse */
{ /* at end left unrefocused as for normal sequence*/
delay(1.0/(8.0*slNrf) - pwN);
decrgpulse(pwN, zero, 0.0, 0.0);
dec2power(slNlvl);
/* minimum 5ms spinlock to dephase */
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); /* spins not locked */
sim3pulse(2.0*pw, 0.0, 2.0*pw, zero, zero, zero, 0.0, 0.0);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
ncyc = 100.0*relaxT;
initval(ncyc,v4);
if (ncyc > 0)
{ loop(v4,v5);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
sim3pulse(2.0*pw, 0.0, 2.0*pw, two, zero, zero, 0.0, 0.0);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
sim3pulse(2.0*pw, 0.0, 2.0*pw, zero, zero, zero, 0.0, 0.0);
dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0);
endloop(v5);
}
dec2power(pwNlvl);
decrgpulse(pwN, zero, 0.0, 0.0);
delay(1.0/(8.0*slNrf) + 2.0*pwN/PI - pwN);
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
if (T2[A]=='y')
{
dec2phase(zero);
initval(0.0,v3);
initval(180.0,v4);
if (BPpwrlimits > 0.5)
{
dec2power(pwNlvl-3.0); /* reduce for probe protection */
pwN=pwN*compN*1.4;
}
ncyc = 100.0*relaxT;
initval(ncyc,v5);
loop(v5,v6);
initval(3.0,v7);
loop(v7,v8);
delay(0.625e-3 - pwN);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
delay(0.625e-3 - pwN);
endloop(v8);
delay(0.625e-3 - pwN - SAPS_DELAY);
add(v4,v3,v3);
obsstepsize(1.0);
xmtrphase(v3); /* SAPS_DELAY */
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
delay(0.625e-3 - pwN - pw);
rgpulse(2*pw, zero, 0.0, 0.0);
delay(0.625e-3 - pwN - pw );
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
xmtrphase(zero); /* SAPS_DELAY */
delay(0.625e-3 - pwN - SAPS_DELAY);
initval(3.0,v9);
loop(v9,v10);
delay(0.625e-3 - pwN);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
delay(0.625e-3 - pwN);
endloop(v10);
endloop(v6);
if (BPpwrlimits > 0.5)
{
dec2power(pwNlvl); /* restore normal value */
pwN=getval("pwN");
}
}
/* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */
txphase(zero);
dec2phase(t9);
if ( (NH2only[A]=='y') || (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y') )
{
delay(tau1);
/* optional sech/tanh pulse in middle of t1 */
if (C13refoc[A]=='y') /* WFG_START_DELAY */
{ decshaped_pulse("rna_stC140", 1.0e-3, zero, 0.0, 0.0);
delay(tNH - 1.0e-3 - WFG_START_DELAY - 2.0*pw);
}
else
{
delay(tNH - 2.0*pw);
}
rgpulse(2.0*pw, zero, 0.0, 0.0);
if (tNH < gt1 + 1.99e-4) delay(gt1 + 1.99e-4 - tNH);
delay(tau1);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1);
else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
txphase(t4);
dec2phase(t10);
if (tNH > gt1 + 1.99e-4) delay(tNH - gt1 - 2.0*GRADIENT_DELAY);
else delay(1.99e-4 - 2.0*GRADIENT_DELAY);
}
else if (TROSY[A]=='y')
{
if ( (C13refoc[A]=='y') && (tau1 > 0.5e-3 + WFG2_START_DELAY) )
{ delay(tau1 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */
decshaped_pulse("rna_stC140", 1.0e-3, zero, 0.0, 0.0);
delay(tau1 - 0.5e-3);
}
else delay(2.0*tau1);
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1);
else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
delay(2.0e-4 - 2.0*GRADIENT_DELAY);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
delay(gt1 + 2.0e-4 - pwHs - 1.0e-4 - 2.0*POWER_DELAY);
txphase(three);
obspower(tpwrs); /* POWER_DELAY */
shaped_pulse("rna_H2Osinc", pwHs, three, 5.0e-5, 0.0);
txphase(t4);
obspower(tpwr); /* POWER_DELAY */
delay(5.0e-5);
}
else
{ /* fully-coupled spectrum */
if (dm2[C]=='n') {
rgpulse(2.0*pw, zero, 0.0, 0.0);
pw=0.0;
}
if ( (C13refoc[A]=='y') && (tau1 > 0.5e-3 + WFG2_START_DELAY) )
{ delay(tau1 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */
simshaped_pulse("", "rna_stC140", 2.0*pw, 1.0e-3, zero, zero, 0.0, 0.0);
delay(tau1 - 0.5e-3);
delay(gt1 + 2.0e-4);
}
else
{ delay(tau1);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(gt1 + 2.0e-4 - 2.0*pw);
delay(tau1);
}
decphase(zero);
pw=getval("pw");
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1);
else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */
txphase(t4);
dec2phase(t10);
delay(2.0e-4 - 2.0*GRADIENT_DELAY);
}
if (T1rho[A]=='y') delay(POWER_DELAY);
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
if (TROSY[A]=='y') rgpulse(pw, t4, 0.0, 0.0);
else sim3pulse(pw, 0.0, pwN, t4, zero, t10, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(gzlvl5, gt5);
if (TROSY[A]=='y') delay(lambda - 0.65*(pw + pwN) - gt5);
else delay(lambda - 1.3*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
txphase(one);
dec2phase(t11);
delay(lambda - 1.3*pwN - gt5);
sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(1.5*gzlvl5, gt5);
delay(lambda - 1.3*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
dec2phase(t10);
zgradpulse(1.5*gzlvl5, gt5);
if (TROSY[A]=='y') delay(lambda - 1.6*pwN - gt5);
else delay(lambda - 0.65*pwN - gt5);
if (TROSY[A]=='y') dec2rgpulse(pwN, t10, 0.0, 0.0);
else rgpulse(pw, zero, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4 - 0.65*pw + 2.0*GRADIENT_DELAY + POWER_DELAY);
if (dm3[B] == 'y') /*optional 2H decoupling off */
{ dec3rgpulse(1/dmf3, three, 0.0, 0.0);
dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3);
dec3blank();
}
rgpulse(2.0*pw, zero, 0.0, rof1);
dec2power(dpwr2); /* POWER_DELAY */
if (mag_flg[A] == 'y') magradpulse(icosel*gzcal*gzlvl2, 0.1*gt1);
else zgradpulse(icosel*gzlvl2, 0.1*gt1); /* 2.0*GRADIENT_DELAY */
rcvron();
statusdelay(C,1.0e-4-rof1);
if (dm3[B] == 'y') {
delay(1/dmf3);
lk_sample();
}
setreceiver(t12);
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
mag_flg[MAXSTR], /*magic angle gradient*/
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
codecseq[MAXSTR]; /* sequence for 13C' decoupling */
int icosel1, /* used to get n and p type */
icosel2,
t1_counter, /* used for states tppi in t1 */
ni2 = getval("ni2");
double tau1, /* t1 delay */
tau2, /* t2 delay */
del = getval("del"), /* time delays for CH coupling evolution */
del1 = getval("del1"),
del2 = getval("del2"),
del3 = getval("del3"),
del4 = getval("del4"),
TC = getval("TC"),
satpwr = getval("satpwr"),
waltzB1 = getval("waltzB1"),
spinlock = getval("spinlock"),
pwco,copwr, cores,codmf,
kappa,
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 */
/* p_d is used to calculate the isotropic mixing on the Cab region */
p_d, /* 50 degree pulse for DIPSI-2 at rfd */
rfd, /* fine power for 7 kHz rf for 500MHz magnet */
ncyc = getval("ncyc"), /* no. of cycles of DIPSI-3 */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
pwHd, /* H1 90 degree pulse length at tpwrd */
tpwrd, /*rf for WALTZ decoupling */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
gt1 = getval("gt1"), /* coherence pathway gradients */
gzcal = getval("gzcal"), /* G/cm to DAC coversion factor*/
gstab = getval("gstab"),
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt3 = getval("gt3"), /* other gradients */
gt5 = getval("gt5"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6");
getstr("mag_flg",mag_flg);
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("codecseq",codecseq);
/* LOAD PHASE TABLE */
settable(t1,2,phi1);
settable(t2,1,phi2);
settable(t3,1,phi3);
settable(t4,1,phi4);
settable(t11,2,rec);
/* INITIALIZE VARIABLES */
if( dpwrf < 4095 )
{ printf("reset dpwrf=4095 and recalibrate C13 90 degree pulse");
psg_abort(1); }
/* maximum fine power for pwC pulses */
rf0 = 4095.0;
/* dipsi-3 decoupling on CbCa */
p_d = (5.0)/(9.0*4.0*spinlock); /* DIPSI-3*/
rfd = (compC*4095.0*pwC*5.0)/(p_d*9.0);
rfd = (int) (rfd + 0.5);
ncyc = (int) (ncyc + 0.5);
/* power level and pulse time for WALTZ 1H decoupling */
pwHd = 1/(4.0 * waltzB1) ;
tpwrd = tpwr - 20.0*log10(pwHd/(pw));
tpwrd = (int) (tpwrd + 0.5);
/* activate auto-calibration flags */
setautocal();
if (autocal[0] == 'n')
{
codmf= getval("codmf");
pwco = 1.0/codmf; /* pw for 13C' decoupling field */
copwr = getval("copwr"); /* power level for 13C' decoupling */
cores = getval("cores"); /* power level for 13C' decoupling */
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
strcpy(codecseq,"Pdec_154p");
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq");
bw=20.0*ppm; ofs=154*ppm;
Pdec_154p = pbox_Dsh("Pdec_154p", "WURST2", bw, ofs, compC*pwC, pwClvl);
bw=30*ppm; ofs=0.0*ppm; nst = 1000; pws = 0.001;
me180 = pbox_makeA("me180", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
}
copwr = Pdec_154p.pwr; pwco = 1.0/Pdec_154p.dmf;
cores = Pdec_154p.dres;
pwme180 = me180.pw; me180pwr= me180.pwr; me180pwrf = me180.pwrf;
}
/* CHECK VALIDITY OF PARAMETER RANGES */
if( gt1 > 0.5*del - 1.0e-4)
{
printf(" gt1 is too big. Make gt1 less than %f.\n", (0.5*del - 1.0e-4));
psg_abort(1);
}
if( dm[A] == 'y' )
{
printf("incorrect dec1 decoupler flag! Should be 'nny' or 'nnn' ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[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 'nnn' or 'nyn' ");
psg_abort(1);
}
if( dpwr > 52 )
{
printf("don't fry the probe, DPWR too large! ");
psg_abort(1);
}
if( pw > 50.0e-6 )
{
printf("dont fry the probe, pw too high ! ");
psg_abort(1);
}
if( pwN > 100.0e-6 )
{
printf("dont fry the probe, pwN too high ! ");
psg_abort(1);
}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
icosel1 = 1; icosel2 = 1;
if (phase1 == 2)
{ tsadd(t2,2,4); icosel1 = -1;}
if (phase2 == 2)
{ tsadd(t4,2,4); icosel2 = -1; tsadd(t2,2,4);}
/* Set up f1180 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0))
{ tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; }
tau1 = tau1/2.0;
/* Set up f2180 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t1,2,4); tsadd(t11,2,4); }
if(ni > 1)
kappa = (double)(t1_counter*(del2)) / ( (double) (ni-1) );
else kappa = 0.0;
/* BEGIN PULSE SEQUENCE */
status(A);
decoffset(dof-140*dfrq);
obspower(tpwr);
decpower(pwClvl);
dec2power(pwNlvl);
decpwrf(rf0);
obsoffset(tof);
txphase(zero);
delay(1.0e-5);
if (satmode[A] == 'y')
{
obspower(satpwr);
txphase(zero);
rgpulse(d1,zero,20.0e-6,20.0e-6);
obspower(tpwr); /* Set power for hard pulses */
}
else
{
obspower(tpwr); /* Set power for hard pulses */
delay(d1);
}
decrgpulse(pwC, zero, 0.0, 0.0); /*destroy C13 magnetization*/
zgradpulse(gzlvl1, 0.5e-3);
delay(gstab);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl1, 0.5e-3);
delay(1.1*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);
}
rgpulse(pw, zero, 0.0, 0.0); /* 1H pulse excitation */
zgradpulse(gzlvl3, gt3);
decphase(zero);
delay(0.5*del - gt3);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl3, gt3);
txphase(one);
decphase(t1);
delay(0.5*del - gt3);
rgpulse(pw,one,0.0,0.0);
zgradpulse(1.8*gzlvl3, gt3);
txphase(zero);
delay(150e-6);
decrgpulse(pwC, t1, 0.0, 0.0);
/* decoupling on for carbonyl carbon */
decpwrf(4095.0);
decpower(copwr);
decprgon(codecseq,pwco,cores);
decon();
/* decoupling on for carbonyl carbon */
delay(tau1);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
zgradpulse(icosel1*gzlvl4, gt1);
delay(0.5*del2 - 2.0*pwN - gt1 - 2.0*pw);
rgpulse(2.0*pw,zero,0.0,0.0);
delay(tau1 - (kappa*tau1));
/* co-decoupling off */
decoff();
decprgoff();
/* co-decoupling off */
decpower(pwClvl);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
/* decoupling on for carbonyl carbon */
decpwrf(4095.0);
decpower(copwr);
decprgon(codecseq,pwco,cores);
decon();
/* decoupling on for carbonyl carbon */
delay(0.5*del2 - kappa*tau1);
/* co-decoupling off */
decoff();
decprgoff();
/* co-decoupling off */
decpower(pwClvl);
decphase(t2);
decrgpulse(pwC, t2, 0.0, 0.0);
decpwrf(rfd);
delay(2.0e-6);
initval(ncyc, v2);
starthardloop(v2);
decrgpulse(4.9*p_d,one,0.0,0.0);
decrgpulse(7.9*p_d,three,0.0,0.0);
decrgpulse(5.0*p_d,one,0.0,0.0);
decrgpulse(5.5*p_d,three,0.0,0.0);
decrgpulse(0.6*p_d,one,0.0,0.0);
decrgpulse(4.6*p_d,three,0.0,0.0);
decrgpulse(7.2*p_d,one,0.0,0.0);
decrgpulse(4.9*p_d,three,0.0,0.0);
decrgpulse(7.4*p_d,one,0.0,0.0);
decrgpulse(6.8*p_d,three,0.0,0.0);
decrgpulse(7.0*p_d,one,0.0,0.0);
decrgpulse(5.2*p_d,three,0.0,0.0);
decrgpulse(5.4*p_d,one,0.0,0.0);
decrgpulse(0.6*p_d,three,0.0,0.0);
decrgpulse(4.5*p_d,one,0.0,0.0);
decrgpulse(7.3*p_d,three,0.0,0.0);
decrgpulse(5.1*p_d,one,0.0,0.0);
decrgpulse(7.9*p_d,three,0.0,0.0);
decrgpulse(4.9*p_d,three,0.0,0.0);
decrgpulse(7.9*p_d,one,0.0,0.0);
decrgpulse(5.0*p_d,three,0.0,0.0);
decrgpulse(5.5*p_d,one,0.0,0.0);
decrgpulse(0.6*p_d,three,0.0,0.0);
decrgpulse(4.6*p_d,one,0.0,0.0);
decrgpulse(7.2*p_d,three,0.0,0.0);
decrgpulse(4.9*p_d,one,0.0,0.0);
decrgpulse(7.4*p_d,three,0.0,0.0);
decrgpulse(6.8*p_d,one,0.0,0.0);
decrgpulse(7.0*p_d,three,0.0,0.0);
decrgpulse(5.2*p_d,one,0.0,0.0);
decrgpulse(5.4*p_d,three,0.0,0.0);
decrgpulse(0.6*p_d,one,0.0,0.0);
decrgpulse(4.5*p_d,three,0.0,0.0);
decrgpulse(7.3*p_d,one,0.0,0.0);
decrgpulse(5.1*p_d,three,0.0,0.0);
decrgpulse(7.9*p_d,one,0.0,0.0);
decrgpulse(4.9*p_d,three,0.0,0.0);
decrgpulse(7.9*p_d,one,0.0,0.0);
decrgpulse(5.0*p_d,three,0.0,0.0);
decrgpulse(5.5*p_d,one,0.0,0.0);
decrgpulse(0.6*p_d,three,0.0,0.0);
decrgpulse(4.6*p_d,one,0.0,0.0);
decrgpulse(7.2*p_d,three,0.0,0.0);
decrgpulse(4.9*p_d,one,0.0,0.0);
decrgpulse(7.4*p_d,three,0.0,0.0);
decrgpulse(6.8*p_d,one,0.0,0.0);
decrgpulse(7.0*p_d,three,0.0,0.0);
decrgpulse(5.2*p_d,one,0.0,0.0);
decrgpulse(5.4*p_d,three,0.0,0.0);
decrgpulse(0.6*p_d,one,0.0,0.0);
decrgpulse(4.5*p_d,three,0.0,0.0);
decrgpulse(7.3*p_d,one,0.0,0.0);
decrgpulse(5.1*p_d,three,0.0,0.0);
decrgpulse(7.9*p_d,one,0.0,0.0);
decrgpulse(4.9*p_d,one,0.0,0.0);
decrgpulse(7.9*p_d,three,0.0,0.0);
decrgpulse(5.0*p_d,one,0.0,0.0);
decrgpulse(5.5*p_d,three,0.0,0.0);
decrgpulse(0.6*p_d,one,0.0,0.0);
decrgpulse(4.6*p_d,three,0.0,0.0);
decrgpulse(7.2*p_d,one,0.0,0.0);
decrgpulse(4.9*p_d,three,0.0,0.0);
decrgpulse(7.4*p_d,one,0.0,0.0);
decrgpulse(6.8*p_d,three,0.0,0.0);
decrgpulse(7.0*p_d,one,0.0,0.0);
decrgpulse(5.2*p_d,three,0.0,0.0);
decrgpulse(5.4*p_d,one,0.0,0.0);
decrgpulse(0.6*p_d,three,0.0,0.0);
decrgpulse(4.5*p_d,one,0.0,0.0);
decrgpulse(7.3*p_d,three,0.0,0.0);
decrgpulse(5.1*p_d,one,0.0,0.0);
decrgpulse(7.9*p_d,three,0.0,0.0);
endhardloop();
txphase(one);
decpwrf(rf0);
decphase(t3);
obspower(tpwrd);
decrgpulse(pwC,t3,0.0,0.0);
decoffset(dof - 155*dfrq);
rgpulse(pwHd,one,0.0,2.0e-6);
txphase(zero);
obsunblank();
obsprgon("waltz16", pwHd, 90.0); /* PRG_START_DELAY */
xmtron();
delay(TC - OFFSET_DELAY - POWER_DELAY - PRG_START_DELAY - tau2);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
delay(TC + tau2 - POWER_DELAY - PRG_STOP_DELAY - 2*gt1 - gstab - 2.0*pw);
xmtroff();
obsprgoff();
obsblank();
rgpulse(pwHd,three,2.0e-6,0.0);
obspower(tpwr);
if (mag_flg[A] =='y')
magradpulse(gzcal*icosel2*gzlvl2, gt1);
else
zgradpulse(icosel2*gzlvl2, gt1);
delay(gstab/2.0);
rgpulse(2.0*pw,zero,0.0,0.0);
if (mag_flg[A] =='y')
magradpulse(gzcal*icosel2*gzlvl2, gt1);
else
zgradpulse(icosel2*gzlvl2, gt1);
delay(gstab/2.0);
decphase(zero);
simpulse(0.0,pwC, two, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
delay(0.5*del1 - gt5);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
txphase(one);
decphase(t4);
delay(0.5*del1 - gt5);
simpulse(pw, pwC, one, t4, 0.0, 0.0);
zgradpulse(gzlvl6, gt5);
txphase(zero);
decphase(zero);
delay(0.5*del4 - gt5);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl6, gt5);
delay(0.5*del4 - gt5);
simpulse(pw,pwC,zero,zero,0.0,0.0);
zgradpulse(2.3*gzlvl6, gt1);
if (autocal[A] == 'y')
{
decpower(me180pwr); decpwrf(me180pwrf);
delay(0.5*del3 - gt1 - 0.0005 -2.0*POWER_DELAY- WFG2_START_DELAY);
simshaped_pulse("","me180",2.0*pw,0.001, zero, zero, 0.0, 0.0);
decpwrf(rf0);
decphase(zero);
}
else
{
delay(0.5*del3 - 0.5*pwC - gt1);
simpulse(2.0*pw,2.0*pwC, zero, zero, 0.0, 0.0);
}
decpower(dpwr);
if (mag_flg[A] == 'y')
magradpulse(gzcal*((2.3*gzlvl6)+gzlvl1), gt1);
else
zgradpulse(((2.3*gzlvl6)+gzlvl1), gt1);
if (autocal[A] == 'y')
{
if(dm3[B] == 'y')
delay(0.5*del3 - 0.0005 -gt1 -1/dmf3 - 2.0*GRADIENT_DELAY - 2.0*POWER_DELAY);
else
delay(0.5*del3 - 0.0005 -gt1 - 2.0*GRADIENT_DELAY - 2.0*POWER_DELAY);
}
else
{
if(dm3[B] == 'y')
delay(0.5*del3 - gt1 -1/dmf3 - 2.0*GRADIENT_DELAY - POWER_DELAY);
else
delay(0.5*del3 - gt1 - 2.0*GRADIENT_DELAY - POWER_DELAY);
}
if(dm3[B] == 'y') /*optional 2H decoupling off */
{
dec3rgpulse(1/dmf3, three, 0.0, 0.0);
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3);
dec3blank();
}
if (dm3[B]=='y') lk_sample();
status(C);
setreceiver(t11);
}
void pulsesequence()
{
/* DECLARE VARIABLES */
char
aliph[MAXSTR], /* aliphatic CHn groups only */
arom[MAXSTR], /* aromatic CHn groups only */
N15refoc[MAXSTR], /* flag for refocusing 15N during indirect H1 evolution */
f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
mag_flg[MAXSTR], /* magic angle gradient */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
stCshape[MAXSTR], /* C13 inversion pulse shape name */
STUD[MAXSTR], /* Flag to select adiabatic decoupling */
stCdec[MAXSTR], /* contains name of adiabatic decoupling shape */
auto_dof[MAXSTR]; /* automatically adjust dof for aromatic, aliphatic, all carbon */
int
icosel, /* used to get n and p type */
t1_counter, /* used for states tppi in t1 */
t2_counter; /* used for states tppi in t2 */
double
JCH1 = getval("JCH1"), /* smallest coupling that you wish to purge */
JCH2 = getval("JCH2"), /* largest coupling that you wish to purge */
taud, /* 1/(2JCH1) */
taue, /* 1/(2JCH2) */
/* N15 purging */
tauNH = 1/(4.0*getval("JNH")), /* HN coupling constant */
gt4 = getval("gt4"),
gt14 = getval("gt14"),
gt7 = getval("gt7"),
gt17 = getval("gt17"),
gt8 = getval("gt8"),
gt9 = getval("gt9"),
gzlvl4 = getval("gzlvl4"),
gzlvl14 = getval("gzlvl14"),
gzlvl7 = getval("gzlvl7"),
gzlvl17 = getval("gzlvl17"),
gzlvl8 = getval("gzlvl8"),
gzlvl9 = getval("gzlvl9"),
bw, pws, ofs, ppm, nst, /* bandwidth, pulsewidth, offset, ppm, # steps */
ni2 = getval("ni2"),
dofa = 0.0, /* actual 13C offset (depends on aliph and arom)*/
rf200 = getval("rf200"), /* rf in Hz for 200ppm STUD+ */
dmf200 = getval("dmf200"), /* dmf for 200ppm STUD+ */
rf30 = getval("rf30"), /* rf in Hz for 30ppm STUD+ */
dmf30 = getval("dmf30"), /* dmf for 30ppm STUD+ */
stdmf = 1.0, /* dmf for STUD decoupling initialized */
studlvl = 0.0, /* coarse power for STUD+ decoupling initialized */
rffil = 0.0, /* fine power level for 200ppm adiabatic pulse */
rfst = 0.0, /* fine power level for adiabatic pulse initialized */
rf0, /* full fine power */
/*compH = getval("compH"), adjustment for H1 amplifier compression */
compC = getval("compC"), /* adjustment for C13 amplifier compression */
compN = getval("compN"), /* adjustment for N15 amplifier compression */
tau1, /* t1 delay */
tau2, /* t2 delay */
JCH = getval("JCH"), /* CH coupling constant */
Cfil = getval("Cfil"), /* CH coupling constant */
pwC = getval("pwC"), /* PW90 for 13C nucleus @ pwClvl */
pwClvl = getval("pwClvl"), /* high power for 13C hard pulses on dec1 */
pwC180 = getval("pwC180"), /* PW180 for 13C nucleus in INEPT transfers */
pwN = getval("pwN"), /* PW90 for 15N nucleus @ pwNlvl */
pwNlvl = getval("pwNlvl"), /* high power for 15N hard pulses on dec2 */
pwClw=getval("pwClw"),
pwNlw=getval("pwNlw"),
pwZlw=0.0, /* largest of pwNlw and 2*pwClw */
mix = getval("mix"), /* noesy mix time */
sw1 = getval("sw1"), /* spectral width in t1 (H) */
sw2 = getval("sw2"), /* spectral width in t2 (C) */
gstab = getval("gstab"), /* gradient recovery delay (300 us recom.) */
gsign = 1.0,
gzcal = getval("gzcal"), /* dac to G/cm conversion factor */
gt0 = getval("gt0"),
gt1 = getval("gt1"),
gt2 = getval("gt2"),
gt3 = getval("gt3"),
gt5 = getval("gt5"),
gt6 = getval("gt6"),
gzlvl0 = getval("gzlvl0"),
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gzlvl3 = getval("gzlvl3"),
gzlvl5 = getval("gzlvl5"),
gzlvl6 = getval("gzlvl6");
/* LOAD VARIABLES */
getstr("aliph",aliph);
getstr("arom",arom);
getstr("N15refoc",N15refoc);
getstr("mag_flg",mag_flg);
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("STUD",STUD);
getstr("auto_dof",auto_dof);
/* LOAD PHASE TABLE */
settable(t1,8,phi1);
settable(t2,4,phi2);
settable(t3,2,phi3);
settable(t5,1,phi5);
settable(t6,16,phi6);
settable(t7,32,phi7);
if (Cfil == 1) settable(t4,8,rec1);
else settable(t4,32,rec2);
/* CHECK VALIDITY OF PARAMETER RANGES */
if ( (arom[A]=='n' && aliph[A]=='n') || (arom[A]=='y' && aliph[A]=='y') )
{
printf("You need to select one and only one of arom or aliph options ");
psg_abort(1);
}
if((dm[A] == 'y' || dm[C] == 'y' ))
{
printf("incorrect 13C decoupler flags! dm='nnnn' or 'nnny' only ");
psg_abort(1);
}
if((dm2[A] == 'y' || dm2[C] == 'y' ))
{
printf("incorrect 15N decoupler flags! No decoupling in relax or mix periods ");
psg_abort(1);
}
if( dpwr > 49 )
{
printf("don't fry the probe, DPWR too large! ");
psg_abort(1);
}
if( dpwr2 > 49 )
{
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( pwC > 200.0e-6 )
{
printf("dont fry the probe, pwC too high ! ");
psg_abort(1);
}
if( gt0 > 15e-3 || gt1 > 15e-3 || gt2 > 15e-3 || gt3 > 15e-3 || gt4 > 15e-3 || gt5 > 15e-3 || gt6 > 15e-3 )
{
printf("gti values < 15e-3\n");
psg_abort(1);
}
/* if( gzlvl3*gzlvl4 > 0.0 )*/
if (phase1 == 2)
tsadd(t3,1,4);
if (phase2 == 1) {tsadd(t5,2,4); icosel = +1;}
else icosel = -1;
/* Set up f1180 tau1 = t1 */
tau1 = d2;
if((f1180[A] == 'y') && (ni > 1.0)) tau1 += 1.0/(2.0*sw1);
if(tau1 < 0.2e-6) tau1 = 4.0e-7;
tau1 = tau1/2.0;
/* Set up f2180 tau2 = t2 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0)) tau2 += ( 1.0 / (2.0*sw2) );
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(t4,2,4);}
if( ix == 1) d3_init = d3 ;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if (t2_counter % 2)
{tsadd(t2,2,4); tsadd(t4,2,4);}
/* calculate 3db lower power hard pulses for simultaneous CN decoupling during
indirect H1 evoluion pwNlw and pwClw should be calculated by the macro that
calls the experiment. */
if (N15refoc[A] == 'y')
{
if (pwNlw==0.0) pwNlw = compN*pwN*exp(3.0*2.303/20.0);
if (pwClw==0.0) pwClw = compC*pwC*exp(3.0*2.303/20.0);
if (pwNlw > 2.0*pwClw)
pwZlw=pwNlw;
else
pwZlw=2.0*pwClw;
/* Uncomment to check pwClw and pwNlw
if (d2==0.0 && d3==0.0) printf(" pwClw = %.2f ; pwNlw = %.2f\n", pwClw*1e6,pwNlw*1e6);
*/
}
/* make sure that gt3 and gt1 are of opposite sign to help dephasing H2O */
if (gzlvl3*icosel*gzlvl1 > 0.0) gsign=-1.0;
else gsign=1.0;
/* if coupling constants are input by user use them to calculate delays */
if (Cfil == 1)
{
taud = 1.0/(2.0*JCH1);
taue = 1.0/(2.0*JCH2);
}
else
{
taud = 1.0/(4.0*JCH1);
taue = 1.0/(4.0*JCH2);
}
/* maximum fine power for pwC pulses */
rf0 = 4095.0;
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
if (arom[A]=='y') /* AROMATIC spectrum */
{
/* 30ppm sech/tanh inversion */
rfst = (compC*4095.0*pwC*4000.0*sqrt((4.5*sfrq/600.0+3.85)/0.41));
rfst = (int) (rfst + 0.5);
}
if (aliph[A]=='y') /* ALIPHATIC spectrum */
{
/* 200ppm sech/tanh inversion pulse */
if (pwC180>3.0*pwC)
{
rfst = (compC*4095.0*pwC*4000.0*sqrt((12.07*sfrq/600+3.85)/0.35));
rfst = (int) (rfst + 0.5);
}
else rfst=4095.0;
if( pwC > (20.0e-6*600.0/sfrq) )
{ printf("Increase pwClvl so that pwC < 20*600/sfrq");
psg_abort(1);
}
}
if (Cfil > 1) /* 200ppm pulse for C13 filtering */
{
/* 200ppm sech/tanh inversion pulse */
if (pwC180>3.0*pwC)
{
rffil = (compC*4095.0*pwC*4000.0*sqrt((12.07*sfrq/600+3.85)/0.35));
rffil = (int) (rffil + 0.5);
}
else rfst=4095.0;
if( pwC > (20.0e-6*600.0/sfrq) )
{ printf("Increase pwClvl so that pwC < 20*600/sfrq");
psg_abort(1);
}
}
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
ppm = getval("dfrq");
bw = 118.0*ppm; ofs = 139.0*ppm;
if (arom[A]=='y') /* AROMATIC spectrum */
{
bw = 30.0*ppm; pws = 0.001; ofs = 0.0; nst = 500.0;
stC30 = pbox_makeA("stC30", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
}
if ((aliph[A]=='y') || (Cfil > 1))
{
bw = 200.0*ppm; pws = 0.001; ofs = 0.0; nst = 1000.0;
stC200 = pbox_makeA("stC200", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
}
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
}
if (arom[A]=='y') rfst = stC30.pwrf;
if (aliph[A]=='y')
{
if (pwC180>3.0*pwC) rfst = stC200.pwrf;
else rfst = 4095.0;
}
if (Cfil > 1)
{
if (pwC180>3.0*pwC) rffil = stC200.pwrf;
else rffil = 4095.0;
}
}
if (arom[A]=='y')
{
dofa=dof+(125-43)*dfrq;
strcpy(stCshape, "stC30");
/* 30 ppm STUD+ decoupling */
strcpy(stCdec, "stCdec30");
stdmf = dmf30;
studlvl = pwClvl + 20.0*log10(compC*pwC*4.0*rf30);
studlvl = (int) (studlvl + 0.5);
}
if (aliph[A]=='y')
{
dofa=dof;
strcpy(stCshape, "stC200");
/* 200 ppm STUD+ decoupling */
strcpy(stCdec, "stCdec200");
stdmf = dmf200;
studlvl = pwClvl + 20.0*log10(compC*pwC*4.0*rf200);
studlvl = (int) (studlvl + 0.5);
}
/* BEGIN ACTUAL PULSE SEQUENCE */
status(A);
if (auto_dof[A]=='y') decoffset(dofa);
obspower(tpwr); /* Set transmitter power for hard 1H pulses */
decpower(pwClvl); /* Set Dec1 power for hard 13C pulses */
dec2power(pwNlvl); /* Set Dec2 power for decoupling during tau1 */
dec2pwrf(rf0);
initval(135.0,v1);
obsstepsize(1.0);
delay(d1);
/* destroy N15 and C13 magnetization */
if (N15refoc[A] == 'y') dec2rgpulse(pwN, zero, 0.0, 0.0);
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(gstab);
if (N15refoc[A] == 'y') dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
decphase(zero);
dec2phase(zero);
rcvroff();
delay(gstab);
status(B);
if (Cfil == 1)
{
xmtrphase(v1);
rgpulse(pw, t1, rof1 , 0.0);
txphase(zero);
xmtrphase(zero);
/* CN FILTER BEGINS */
zgradpulse(gzlvl8, gt8);
txphase(zero); xmtrphase(zero);
delay(taud -gt8 -2.0*GRADIENT_DELAY -2.0*SAPS_DELAY);
simpulse(2.0*pw, 2.0*pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl8, gt8);
delay(taue -gt8 -2.0*GRADIENT_DELAY);
decrgpulse(pwC, zero, 0.0, 0.0);
delay(taud -taue -pwC);
/* CN FILTER ENDS */
}
else if (Cfil == 2)
{
txphase(t6);
rgpulse(pw, t6, rof1, 0.0); /* 90 deg 1H pulse */
/* BEGIN 1st FILTER */
txphase(zero);
zgradpulse(gzlvl8,gt8);
decpwrf(rffil);
delay(taud -gt8 -2.0*GRADIENT_DELAY -WFG2_START_DELAY -0.5e-3 +70.0e-6);
simshaped_pulse("", "stC200", 2.0*pw, pwC180, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl8,gt8);
decpwrf(rf0);
delay(taud -gt8 -2.0*GRADIENT_DELAY -0.5e-3 +70.0e-6);
simpulse(pw, pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl4,gt4);
txphase(t7);
delay(gstab);
rgpulse(pw, t7, 0.0, 0.0);
/* BEGIN 2nd FILTER */
zgradpulse(gzlvl9,gt9);
decpwrf(rffil);
delay(taue -gt9 -2.0*GRADIENT_DELAY -WFG2_START_DELAY -0.5e-3 +70.0e-6);
simshaped_pulse("", "stC200", 2.0*pw, pwC180, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl9,gt9);
decpwrf(rf0);
delay(taue -gt9 -2.0*GRADIENT_DELAY -0.5e-3 +70.0e-6);
simpulse(pw, pwC, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl7,gt7);
txphase(t1); xmtrphase(v1);
delay(gstab);
rgpulse(pw, t1, 0.0, 0.0);
txphase(zero); xmtrphase(zero);
}
else if (Cfil == 3)
{
txphase(t6);
rgpulse(pw, t6, rof1, 0.0); /* 90 deg 1H pulse */
/* BEGIN 1st FILTER */
txphase(zero);
zgradpulse(gzlvl8,gt8);
delay(tauNH -gt8 -2.0*GRADIENT_DELAY);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
decpwrf(rffil);
delay(tauNH -taud -0.5e-3 -WFG_START_DELAY -PWRF_DELAY);
decshaped_pulse("stC200", pwC180, zero, 0.0, 0.0);
zgradpulse(gzlvl8,gt8);
decpwrf(rf0);
delay(taud -gt8 -2.0*GRADIENT_DELAY -0.5e-3 -PWRF_DELAY);
sim3pulse(pw, pwC, pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl14,gt14);
txphase(t7);
delay(gstab);
rgpulse(pw, t7, 0.0, 0.0);
/* BEGIN 2nd FILTER */
zgradpulse(gzlvl9,gt9);
delay(tauNH -gt9 -2.0*GRADIENT_DELAY);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
decpwrf(rffil);
delay(tauNH -taue -0.5e-3 -WFG_START_DELAY -PWRF_DELAY);
decshaped_pulse("stC200", pwC180, zero, 0.0, 0.0);
zgradpulse(gzlvl9,gt9);
decpwrf(rf0);
delay(taue -gt9 -2.0*GRADIENT_DELAY -0.5e-3 -PWRF_DELAY);
sim3pulse(pw, pwC, pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl17,gt17);
txphase(t1); xmtrphase(v1);
delay(gstab);
rgpulse(pw, t1, 0.0, 0.0);
txphase(zero); xmtrphase(zero);
}
/* H1 INDIRECT EVOLUTION BEGINS */
if (ni > 0)
txphase(t3);
{
if ( (N15refoc[A]=='y') && ((tau1 -pwN -2.0*pw/PI -rof1 -SAPS_DELAY) > 0.0) )
{
delay(tau1 -pwN -2.0*pw/PI -SAPS_DELAY);
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
delay(tau1 -pwN -2.0*pw/PI -rof1);
}
else if (tau1 > 2.0*pw/PI +rof1 +SAPS_DELAY)
delay(2.0*tau1 -4.0*pw/PI -2.0*rof1 -SAPS_DELAY);
}
/* H1 INDIRECT EVOLUTION ENDS */
rgpulse(pw, t3, rof1, rof1); /* 2nd 1H 90 pulse */
status(C);
delay(mix -pwC -gt0 -PWRF_DELAY -gstab -2.0*GRADIENT_DELAY);
decrgpulse(pwC,zero,0.0,0.0);
zgradpulse(gzlvl0, gt0);
decpwrf(rfst); /* fine power for inversion pulse */
delay(gstab);
/* FIRST HSQC INEPT TRANSFER */
rgpulse(pw,zero,0.0,0.0);
zgradpulse(gzlvl4, gt4);
delay(1/(4.0*JCH) -gt4 -2.0*GRADIENT_DELAY -WFG2_START_DELAY -pwC180*0.45);
simshaped_pulse("",stCshape,2*pw,pwC180,zero,zero,0.0,0.0);
zgradpulse(gzlvl4, gt4);
decpwrf(rf0);
txphase(one);
delay(1/(4.0*JCH) -gt4 -2.0*GRADIENT_DELAY -pwC180*0.45 -PWRF_DELAY -SAPS_DELAY);
rgpulse(pw,one,0.0,0.0);
zgradpulse(gsign*gzlvl3, gt3);
txphase(zero);
delay(gstab);
/* C13 EVOLUTION */
decrgpulse(pwC,t2,0.0,0.0);
delay(tau2);
rgpulse(2.0*pw,zero,0.0,0.0);
delay(tau2);
decphase(zero);
delay(gt1 +2.0*GRADIENT_DELAY +gstab -2.0*pw -SAPS_DELAY);
decrgpulse(2*pwC,zero,0.0,0.0);
if (mag_flg[A] == 'y') magradpulse(icosel*gzcal*gzlvl1, gt1);
else zgradpulse(icosel*gzlvl1, gt1);
decphase(t5);
delay(gstab);
decrgpulse(pwC,t5,0.0,0.0);
delay(pw);
rgpulse(pw,zero,0.0,0.0);
zgradpulse(gzlvl5, gt5);
decphase(zero);
delay(1/(8.0*JCH) -gt5 -SAPS_DELAY -2.0*GRADIENT_DELAY); /* d3 = 1/8*Jch */
decrgpulse(2.0*pwC,zero,0.0,2.0e-6);
rgpulse(2.0*pw,zero,0.0,0.0);
zgradpulse(gzlvl5, gt5);
decphase(one);
txphase(one);
delay(1/(8.0*JCH) -gt5 -2.0*SAPS_DELAY -2.0*GRADIENT_DELAY); /* d3 = 1/8*Jch */
delay(pwC);
decrgpulse(pwC,one,0.0,2.0e-6);
rgpulse(pw,one,0.0,0.0);
zgradpulse(gzlvl6, gt6);
decpwrf(rfst); /* fine power for inversion pulse */
decphase(zero);
txphase(zero);
delay(1/(4.0*JCH) -gt6 -pwC180*0.45 -PWRF_DELAY
-WFG2_START_DELAY -2.0*SAPS_DELAY -2.0*GRADIENT_DELAY); /* d2 = 1/4*Jch */
simshaped_pulse("",stCshape,2*pw,pwC180,zero,zero,0.0,0.0);
zgradpulse(gzlvl6, gt6);
decpwrf(rf0);
delay(1/(4.0*JCH) -gt6 -pwC180*0.45 -PWRF_DELAY -2.0*GRADIENT_DELAY); /* d2 = 1/4*Jch */
rgpulse(pw,zero,0.0,0.0);
delay(gt2 +gstab +2.0*GRADIENT_DELAY +POWER_DELAY);
rgpulse(2*pw,zero,0.0,0.0);
if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl2, gt2);
else zgradpulse(gzlvl2, gt2);
delay(gstab);
setreceiver(t4);
rcvron();
if ((STUD[A]=='y') && (dm[D] == 'y'))
{
decpower(studlvl);
decprgon(stCdec, 1.0/stdmf, 1.0);
decon();
}
else
{
decpower(dpwr);
status(D);
}
}
pulsesequence()
{
int phase, t1_counter;
char C13refoc[MAXSTR], /* C13 sech/tanh pulse in middle of t1 */
TROSY[MAXSTR],
wtg3919[MAXSTR];
double tauxh, tau1, gt2, gt1,
gztm, mix, pw180, pw135, pw120, pw110, p1lvl,
gzlvl1, cycles,
pwNt = 0.0, /* pulse only active in the TROSY option */
gsign = 1.0,
gzlvl3=getval("gzlvl3"),
gt3=getval("gt3"),
JNH = getval("JNH"),
pwN = getval("pwN"),
pwNlvl = getval("pwNlvl"),
pwHs, tpwrs=0.0, /* H1 90 degree pulse length at tpwrs */
compH = getval("compH"),
sw1 = getval("sw1"),
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
rfst = 4095.0, /* fine power for the stCall pulse */
/* temporary Pbox parameters */
bw, pws, ofs, ppm, nst, /* bandwidth, pulsewidth, offset, ppm, # steps */
compC = getval("compC"); /* adjustment for C13 amplifier compr-n */
gztm=getval("gztm");
gt2=getval("gt2");
gt1= getval("gt1");
mix=getval("mix");
phase = (int) (getval("phase") + 0.5);
sw1 = getval("sw1");
pw180 = getval("pw180");
gzlvl1 = getval("gzlvl1");
/* INITIALIZE VARIABLES */
pw135 = pw180 / 180.0 * 135.0 ;
pw120 = pw180 / 180.0 * 120.0 ;
pw110 = pw180 / 180.0 * 110.0 ;
p1lvl = tpwr -20*log10(pw180/(compH*2.0*pw));
p1lvl = (int)(p1lvl + 0.5);
cycles = mix / (730.0/180.0 * pw180) - 8.0;
initval(cycles, v10); /* mixing time cycles */
getstr("C13refoc",C13refoc);
getstr("TROSY",TROSY);
getstr("wtg3919",wtg3919);
tauxh = ((JNH != 0.0) ? 1/(4*(JNH)) : 2.25e-3);
setautocal(); /* activate auto-calibration flags */
if (autocal[0] == 'n')
{
if (C13refoc[A]=='y')
{
/* 180 degree adiabatic C13 pulse from 0 to 200 ppm */
rfst = (compC*4095.0*pwC*4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35));
rfst = (int) (rfst + 0.5);
if ( 1.0/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35)) < pwC )
{ text_error( " Not enough C13 RF. pwC must be %f usec or less.\n",
(1.0e6/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35))) ); psg_abort(1); }
}
}
else /* if autocal = 'y'(yes), 'q'(quiet), r(read), or 's'(semi) */
{
if(FIRST_FID) /* call Pbox */
{
if (C13refoc[A]=='y')
{
ppm = getval("dfrq"); ofs = 0.0; pws = 0.001; /* 1 ms long pulse */
bw = 200.0*ppm; nst = 1000; /* nst - number of steps */
stC200 = pbox_makeA("stC200A", "sech", bw, pws, ofs, compC*pwC, pwClvl, nst);
C13ofs = 100.0;
}
ofs_check(H1ofs, C13ofs, N15ofs, H2ofs);
}
rfst = stC200.pwrf;
}
/* selective H20 one-lobe sinc pulse needs 1.69 */
pwHs = getval("pwHs"); /* times more power than a square pulse */
if (pwHs > 1e-6) tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69));
else tpwrs = 0.0;
tpwrs = (int) (tpwrs);
/* check validity of parameter range */
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ))
{ text_error("incorrect Dec1 decoupler flags! "); psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y') )
{ text_error("incorrect Dec2 decoupler flags! "); psg_abort(1); }
if( dpwr > 0 )
{ text_error("don't fry the probe, dpwr too large! "); psg_abort(1); }
if( dpwr2 > 50 )
{ text_error("don't fry the probe, dpwr2 too large! "); psg_abort(1); }
if ((TROSY[A]=='y') && (dm2[C] == 'y'))
{ text_error("Choose either TROSY='n' or dm2='n' ! "); psg_abort(1); }
/* LOAD VARIABLES */
if(ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5);
tau1 = d2/2.0;
/* LOAD PHASE TABLES */
settable(t6, 4, recT);
if (TROSY[A] == 'y')
{ gsign = -1.0;
pwNt = pwN;
assign(zero,v7);
assign(two,v8);
settable(t1, 1, phT1);
settable(t2, 4, phT2);
settable(t3, 1, phT4);
settable(t4, 1, phT4);
settable(t5, 4, recT); }
else
{ assign(one,v7);
assign(three,v8);
settable(t1, 4, phi1);
settable(t2, 2, phi2);
settable(t3, 8, phi3);
settable(t4, 16, phi4);
settable(t5, 8, rec); }
if ( phase1 == 2 ) /* Hypercomplex in t1 */
{ if (TROSY[A] == 'y')
{ tsadd(t3, 2, 4); tsadd(t5, 2, 4); }
else tsadd(t2, 1, 4); }
if(t1_counter %2) /* calculate modification to phases based on */
{ tsadd(t2,2,4); tsadd(t5,2,4); tsadd(t6,2,4); } /* current t1 values */
if(wtg3919[0] != 'y')
{ add(one,v7,v7); add(one,v8,v8); }
/* sequence starts!! */
status(A);
obspower(tpwr);
dec2power(pwNlvl);
decpower(pwClvl);
decpwrf(rfst);
delay(d1);
status(B);
/* slective excitation of water */
rgpulse(pw, zero, rof1, rof1);
zgradpulse(gzlvl1,gt1);
obspower(tpwrs+6); /* make it a 180 inversion pulse */
shaped_pulse("H2Osinc", pwHs, zero, rof1, 0.0);
obspower(tpwr);
zgradpulse(gzlvl1,gt1);
/* CLEANEX-PM spin-lock */
if (cycles > 1.5000)
{
obspower(p1lvl);
txphase(zero);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
rgradient('z',gztm/4.0);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
rgradient('z',gztm/2.0);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
rgradient('z',gztm/4.0*3.0);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
rgradient('z',gztm);
starthardloop(v10);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
endhardloop();
rgradient('z',gztm/4.0*3.0);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
rgradient('z',gztm/2.0);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
rgradient('z',gztm/4.0);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
rgradient('z', 0.0);
rgpulse(pw135, zero, 0.0, 0.0);
rgpulse(pw120, two, 0.0, 0.0);
rgpulse(pw110, zero, 0.0, 0.0);
rgpulse(pw110, two, 0.0, 0.0);
rgpulse(pw120, zero, 0.0, 0.0);
rgpulse(pw135, two, 0.0, 0.0);
obspower(tpwr);
}
/* ....................................... */
zgradpulse(0.3*gzlvl3,gt3);
txphase(zero);
dec2phase(zero);
delay(tauxh-gt3); /* delay=1/4J(XH) */
sim3pulse(2*pw,0.0,2*pwN,t4,zero,zero,rof1,rof1);
zgradpulse(0.3*gzlvl3,gt3);
dec2phase(t2);
delay(tauxh-gt3 ); /* delay=1/4J(XH) */
rgpulse(pw, t1, rof1, rof1);
zgradpulse(0.5*gsign*gzlvl3,gt3);
delay(200.0e-6);
decphase(zero);
if (TROSY[A] == 'y')
{
txphase(t3);
if ( phase1 == 2 )
dec2rgpulse(pwN, t6, rof1, 0.0);
else
dec2rgpulse(pwN, t2, rof1, 0.0);
if ( (C13refoc[A]=='y') && (d2 > 1.0e-3 + 2.0*WFG2_START_DELAY) )
{
delay(d2/2.0 - 0.5e-3 - WFG2_START_DELAY);
decshaped_pulse("stC200A", 1.0e-3, zero, 0.0, 0.0);
delay(d2/2.0 - 0.5e-3 - WFG2_STOP_DELAY);
}
else
delay(d2);
rgpulse(pw, t3, 0.0, rof1);
zgradpulse(0.3*gzlvl3,gt3);
delay(tauxh-gt3 );
sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,rof1,rof1);
zgradpulse(0.3*gzlvl3,gt3);
delay(tauxh-gt3 );
sim3pulse(pw,0.0,pwN,zero,zero,t3,rof1,rof1);
}
else
{
txphase(t4);
dec2rgpulse(pwN, t2, rof1, 0.0);
if ( (C13refoc[A]=='y') && (tau1 > 0.5e-3 + WFG2_START_DELAY) )
{
delay(tau1 - 0.5e-3 - WFG2_START_DELAY);
simshaped_pulse("", "stC200A", 2.0*pw, 1.0e-3, t4, zero, 0.0, 0.0);
dec2phase(t3);
delay(tau1 - 0.5e-3 - WFG2_STOP_DELAY);
}
else
{
tau1 -= pw;
if (tau1 < 0.0) tau1 = 0.0;
delay(tau1);
rgpulse(2.0*pw, t4, 0.0, 0.0);
dec2phase(t3);
delay(tau1);
}
dec2rgpulse(pwN, t3, 0.0, 0.0);
zgradpulse(0.5*gzlvl3,gt3);
delay(200.0e-6);
rgpulse(pw, two, rof1, rof1);
}
zgradpulse(gzlvl3,gt3);
txphase(v7); dec2phase(zero);
delay(tauxh-gt3-pwHs-rof1);
if(wtg3919[0] == 'y')
{
rgpulse(pw*0.231,v7,rof1,rof1);
delay(d3);
rgpulse(pw*0.692,v7,rof1,rof1);
delay(d3);
rgpulse(pw*1.462,v7,rof1,rof1);
delay(d3/2-pwN);
dec2rgpulse(2*pwN, zero, rof1, rof1);
txphase(v8);
delay(d3/2-pwN);
rgpulse(pw*1.462,v8,rof1,rof1);
delay(d3);
rgpulse(pw*0.692,v8,rof1,rof1);
delay(d3);
rgpulse(pw*0.231,v8,rof1,rof1);
}
else
{
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, v7, rof1, 0.0);
obspower(tpwr);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, v8, zero, zero, 0.0, 0.0);
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, v7, rof1, 0.0);
obspower(tpwr);
}
zgradpulse(gzlvl3,gt3);
delay(tauxh-gt3-pwHs-rof1-pwNt-POWER_DELAY);
dec2rgpulse(pwNt, zero, rof1, rof1);
dec2power(dpwr2);
status(C);
setreceiver(t5);
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
wudec[MAXSTR], /* automatic low power C-13 WURST decoupling */
C13refoc[MAXSTR], /* adiabatic C13 pulse in middle of t1*/
NH2only[MAXSTR]; /* spectrum of only NH2 groups */
int icosel, /* used to get n and p type */
t1_counter, /* used for states tppi in t1 */
t2_counter, /* used for states tppi in t2 */
PRexp, /* projection-reconstruction flag */
ni2 = getval("ni2");
double csa, sna, tau1, tau2, /* t1 and t2 delays */
bw, ofs, ppm, nst, /* bandwidth, offset, ppm, # of steps */
mix = getval("mix"), /* NOESY mix time */
tNH = 1.0/(4.0*getval("JNH")), /* 1/4J N15 evolution delay */
pra = M_PI*getval("pra")/180.0, /* projection angle */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
compC = getval("compC"), /* adjust for C13 amplifier compression */
pwC180 = 0.001, /* duration of C13 180 degree adiabatic pulse */
compH = getval("compH"), /* adjust for H1 amplifier compression */
tpwrsf = getval("tpwrsf"), /* fine power adjustment for flipback pulse */
pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */
tpwrs = 0.0, /* power for the pwHs ("H2Osinc") pulse */
xdel = 2.0*GRADIENT_DELAY + POWER_DELAY, /* xtra delay */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
gzcal=getval("gzcal"),
gt1 = getval("gt1"), /* coherence pathway gradients */
gzlvl1 = getval("gzlvl1"),
gzlvl2 = getval("gzlvl2"),
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gt5 = getval("gt5"),
gstab = getval("gstab"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl6 = getval("gzlvl6"),
gzlvl4 = getval("gzlvl4"),
gzlvl5 = getval("gzlvl5");
getstr("f1180",f1180);
getstr("mag_flg",mag_flg);
getstr("f2180",f2180);
getstr("C13refoc",C13refoc);
getstr("NH2only",NH2only);
getstr("wudec",wudec);
/* LOAD PHASE TABLE */
settable(t1,2,phi1);
settable(t3,4,phi3);
settable(t9,16,phi9);
settable(t10,1,phi10);
settable(t11,8,rec);
/* MAKE PBOX SHAPES */
if((FIRST_FID) && ((C13refoc[A]=='y') || (wudec[A]=='y'))) /* call Pbox */
{
ppm = getval("dfrq"); ofs = 0.0; nst = 1000; /* nst - number of steps */
bw = pwC*compC;
if(bw > 0.0)
{
bw = 0.1/bw; /* maximum bandwidth */
bw = pwC180*bw*bw;
}
else
bw = 200.0*ppm;
if(C13refoc[A]=='y')
adC180 = pbox_makeA("adC180", "wurst2i", bw, pwC180, ofs, compC*pwC, pwClvl, nst);
if(wudec[A]=='y')
wuCdec_lr = pbox_Adec("wurstC_lr", "CAWURST", bw, 0.01, ofs, compC*pwC, pwClvl);
}
if(pwHs > 1.0e-5) /* selective H20 one-lobe sinc pulse */
{
if(FIRST_FID)
H2Osinc = pbox_Rsh("H2Osinc", "sinc90", pwHs, 0.0, compH*pw, tpwr);
tpwrs = H2Osinc.pwr;
pwHs = H2Osinc.pw;
}
/* CHECK VALIDITY OF PARAMETER RANGES */
if ((mix - gt4 - gt5) < 0.0 )
{ text_error("mix is too small. Make mix equal to %f or more.\n",(gt4 + gt5));
psg_abort(1); }
if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ))
{ text_error("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1); }
if((dm2[A] == 'y' || dm2[B] == 'y'))
{ text_error("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1); }
if( dpwr2 > 50 )
{ text_error("don't fry the probe, DPWR2 too large! "); psg_abort(1); }
if( pw > 20.0e-6 )
{ text_error("dont fry the probe, pw too high ! "); psg_abort(1); }
if( pwN > 100.0e-6 )
{ text_error("dont fry the probe, pwN too high ! "); psg_abort(1); }
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2)
tsadd(t1,1,4);
if (phase2 == 1)
{ tsadd(t10,2,4); icosel = 1; }
else icosel = -1;
/* set up Projection-Reconstruction experiment */
PRexp = 0;
if((pra > 0.0) && (pra < 90.0)) PRexp = 1;
csa = cos(pra);
sna = sin(pra);
if(PRexp)
{
tau1 = d2*csa;
tau2 = d2*sna;
}
else
{
tau1 = d2;
tau2 = d3;
}
if((f1180[A] == 'y') && (ni > 1.0)) /* Set up f1180, tau1 = t1 */
tau1 += 1.0/(2.0*sw1);
tau1 = tau1/2.0;
if((PRexp == 0) && (f2180[A] == 'y') && (ni2 > 1.0)) /* Set up f2180 tau2 = t2 */
tau2 += 1.0/(2.0*sw2);
tau2 = tau2/2.0;
if(tau1 < 0.2e-6) tau1 = 0.0;
if(tau2 < 0.2e-6) tau2 = 0.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2) { tsadd(t1,2,4); tsadd(t11,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2) { tsadd(t3,2,4); tsadd(t11,2,4); }
/* Correct inverted signals for NH2 only spectra */
if(NH2only[A]=='y') { tsadd(t3,2,4); }
if(wudec[A]=='y') xdel = xdel + POWER_DELAY + PWRF_DELAY + PRG_START_DELAY;
/* BEGIN PULSE SEQUENCE */
status(A);
obspower(tpwr);
decpower(pwClvl);
dec2power(pwNlvl);
decpwrf(4095.0);
txphase(zero);
dec2phase(zero);
delay(d1);
dec2rgpulse(pwN, zero, 0.0, 0.0); /* destroy N15 and C13 magnetization */
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, one, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
txphase(t1);
decphase(zero);
dec2phase(zero);
delay(5.0e-4);
rcvroff();
rgpulse(pw, t1, 50.0e-6, 0.0); /* 1H pulse excitation */
txphase(zero);
if (tau1 > (2.0*GRADIENT_DELAY + pwN + 0.64*pw + 5.0*SAPS_DELAY))
{
if (tau1>0.002)
{
zgradpulse(gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) - SAPS_DELAY);
}
else
{
delay(tau1-pwN-0.64*pw);
}
if (C13refoc[A]=='y')
sim3pulse(0.0, 2.0*pwC, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
else
dec2rgpulse(2.0*pwN, zero, 0.0, 0.0);
if (tau1>0.002)
{
zgradpulse(-1.0*gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw));
delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) - SAPS_DELAY);
}
else
{
delay(tau1-pwN-0.64*pw);
}
}
else if (tau1 > (0.64*pw + 0.5*SAPS_DELAY))
delay(2.0*tau1 - 2.0*0.64*pw - SAPS_DELAY );
rgpulse(pw, zero, 0.0, 0.0);
delay(mix - gt4 - gt5 -gstab -200.0e-6);
dec2rgpulse(pwN, zero, 0.0, 0.0);
zgradpulse(gzlvl4, gt4);
delay(gstab);
rgpulse(pw, zero, 200.0e-6,0.0); /* HSQC begins */
dec2phase(zero);
zgradpulse(gzlvl0, gt0);
delay(tNH - gt0);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
txphase(one);
zgradpulse(gzlvl0, gt0);
delay(tNH - gt0);
rgpulse(pw, one, 0.0, 0.0);
txphase(two);
if (tpwrsf<4095.0)
{
obspower(tpwrs+6.0); obspwrf(tpwrsf);
shaped_pulse("H2Osinc", pwHs, two, 5.0e-4, 0.0);
obspower(tpwr); obspwrf(4095.0);
}
else
{
obspower(tpwrs);
shaped_pulse("H2Osinc", pwHs, two, 5.0e-4, 0.0);
obspower(tpwr);
}
zgradpulse(gzlvl3, gt3);
dec2phase(t3);
decpwrf(adC180.pwrf);
delay(2.0e-4);
dec2rgpulse(pwN, t3, 0.0, 0.0);
decphase(zero);
/* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */
txphase(zero);
dec2phase(t9);
if (NH2only[A]=='y')
{
delay(tau2);
/* optional sech/tanh pulse in middle of t2 */
if (C13refoc[A]=='y') /* WFG_START_DELAY */
{ decshaped_pulse("adC180", pwC180, zero, 0.0, 0.0);
delay(tNH - 1.0e-3 - WFG_START_DELAY - 2.0*pw); }
else
{ delay(tNH - 2.0*pw);}
rgpulse(2.0*pw, zero, 0.0, 0.0);
if (tNH < gt1 + 1.99e-4) delay(gt1 + 1.99e-4 - tNH);
delay(tau2);
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if (mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl1, gt1);
else
zgradpulse(gzlvl1, gt1);
dec2phase(t10);
if (tNH > gt1 + 1.99e-4) delay(tNH - gt1 - 2.0*GRADIENT_DELAY);
else delay(1.99e-4 - 2.0*GRADIENT_DELAY);
}
else
{
if ( (C13refoc[A]=='y') && (tau2 > 0.5e-3 + WFG2_START_DELAY) )
{ delay(tau2 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */
simshaped_pulse("", "adC180", 2.0*pw, pwC180, zero, zero, 0.0, 0.0);
delay(tau2 - 0.5e-3);
delay(gt1 + 2.0e-4);}
else
{ delay(tau2);
rgpulse(2.0*pw, zero, 0.0, 0.0);
delay(gt1 + 2.0e-4 - 2.0*pw);
delay(tau2); }
dec2rgpulse(2.0*pwN, t9, 0.0, 0.0);
if(mag_flg[A] == 'y')
magradpulse(gzcal*gzlvl1, gt1);
else
zgradpulse(gzlvl1, gt1);
dec2phase(t10);
delay(2.0e-4 - 2.0*GRADIENT_DELAY);
}
/* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */
sim3pulse(pw, 0.0, pwN, zero, zero, t10, 0.0, 0.0);
dec2phase(zero);
zgradpulse(gzlvl5, gt5);
delay(tNH - 1.5*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(gzlvl5, gt5);
txphase(one);
dec2phase(one);
delay(tNH - 1.5*pwN - gt5);
sim3pulse(pw, 0.0, pwN, one, zero, one, 0.0, 0.0);
txphase(zero);
dec2phase(zero);
zgradpulse(1.5*gzlvl5, gt5);
delay(tNH - 1.5*pwN - gt5);
sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0);
zgradpulse(1.5*gzlvl5, gt5);
delay(tNH - pwN - 0.5*pw - gt5);
rgpulse(pw, zero, 0.0, 0.0);
delay((gt1/10.0) + 1.0e-4+ gstab - 0.5*pw + xdel);
rgpulse(2.0*pw, zero, 0.0, rof1);
dec2power(dpwr2); /* POWER_DELAY */
if (mag_flg[A] == 'y')
magradpulse(icosel*gzcal*gzlvl2, gt1/10.0);
else
zgradpulse(icosel*gzlvl2, gt1/10.0);
delay(gstab + rof2);
setreceiver(t11);
rcvron();
statusdelay(C,1.0e-4-rof1);
if(wudec[A]=='y')
{
decpwrf(4095.0);
decpower(wuCdec_lr.pwr+3.0);
decprgon("wurstC_lr", 1.0/wuCdec_lr.dmf, wuCdec_lr.dres);
decon();
}
}
