pulsesequence()
{
/* DECLARE AND LOAD VARIABLES; parameters used in the last half of the */
/* sequence are declared and initialized as 0.0 in bionmr.h, and */
/* reinitialized below */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
stCshape[MAXSTR],
TROSY[MAXSTR]; /* do TROSY on N15 and H1 */
int t1_counter, /* used for states tppi in t1 */
t2_counter, /* used for states tppi in t2 */
ni = getval("ni"),
ni2 = getval("ni2");
double d2_init=0.0, /* used for states tppi in t1 */
d3_init=0.0, /* used for states tppi in t2 */
tau1, /* t1 delay */
tauCH = getval("tauCH"), /* 1/4J delay for CH */
timeTN = getval("timeTN"), /* constant time for 15N evolution */
timeNCA = getval("timeNCA"),
timeC = getval("timeC"), /* other delays */
tauCC = getval("tauCC"),
zeta = getval("zeta"),
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
compC = getval("compC"),
rf0,
rfst,
widthHd,
pwS1, /* length of square 90 on Cab */
pwS2, /* length of square 180 on Ca */
phi7cal = getval("phi7cal"), /* phase in degrees of the last C13 90 pulse */
phshift = getval("phshift"), /* phase shift induced on CO by 180 on CA in middle of t1 */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
waltzB1 = getval("waltzB1"),
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4");
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("TROSY",TROSY);
widthHd=2.069*(waltzB1/sfrq); /* produces same field as std. sequence */
/* LOAD PHASE TABLE */
settable(t1,2,phi1);
settable(t2,4,phi2);
settable(t4,1,phx);
if (TROSY[A]=='y')
{settable(t8,1,phy);
settable(t9,1,phx);
settable(t10,1,phy);
settable(t11,1,phx);
settable(t12,4,recT);}
else
{settable(t8,1,phx);
settable(t9,16,phi9);
settable(t10,1,phx);
settable(t11,1,phy);
settable(t12,8,rec);}
/* INITIALIZE VARIABLES */
kappa = 5.4e-3;
lambda = 2.4e-3;
/* maximum fine power for pwC pulses (and initialize rfst) */
rf0 = 4095.0; rfst=0.0;
if( pwC > 20.0*600.0/sfrq )
{ printf("increase pwClvl so that pwC < 20*600/sfrq");
psg_abort(1); }
/* 30 ppm sech/tanh inversion for Ca-Carbons */
rfst = (compC*4095.0*pwC*4000.0*sqrt((4.5*sfrq/600.0+3.85)/0.41));
rfst = (int) (rfst + 0.5);
strcpy(stCshape, "stC30");
/* get calculated pulse lengths of shaped C13 pulses */
pwS1 = c13pulsepw("co", "ca", "sinc", 90.0);
pwS2 = c13pulsepw("ca", "co", "square", 180.0);
/* CHECK VALIDITY OF PARAMETER RANGES */
if ( gt4 > zeta - 0.6*pwC)
{ printf(" gt4 is too big. Make gt4 equal to %f or less.\n",
(zeta - 0.6*pwC)); psg_abort(1);}
if ( 0.5*ni*1/(sw1) > 2.0*timeC + tauCC - OFFSET_DELAY - SAPS_DELAY)
{ printf(" ni is too big. Make ni equal to %d or less.\n",
((int)((2.0*timeC - OFFSET_DELAY)*2.0*sw1))); psg_abort(1);}
if ( dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )
{ printf("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1);}
if ( dm2[A] == 'y' || dm2[B] == 'y' )
{ printf("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1);}
if ( dm3[A] == 'y' || dm3[C] == 'y' )
{ printf("incorrect dec3 decoupler flags! Should be 'nyn' or 'nnn' ");
psg_abort(1);}
if ( dpwr2 > 46 )
{ printf("dpwr2 too large! recheck value "); psg_abort(1);}
if ( pw > 20.0e-6 )
{ printf(" pw too long ! recheck value "); psg_abort(1);}
if ( pwN > 100.0e-6 )
{ printf(" pwN too long! recheck value "); psg_abort(1);}
if ( TROSY[A]=='y' && dm2[C] == 'y' )
{ text_error("Choose either TROSY='n' or dm2='n' ! "); psg_abort(1);}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2) tsadd(t2,1,4);
if (TROSY[A]=='y')
{ if (phase2 == 2) icosel = +1;
else {tsadd(t4,2,4); tsadd(t10,2,4); icosel = -1;}
}
else { if (phase2 == 2) {tsadd(t10,2,4); icosel = +1;}
else icosel = -1;
}
/* C13 TIME INCREMENTATION and set up f1180 */
/* 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(t2,2,4); tsadd(t12,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t8,2,4); tsadd(t12,2,4); }
/* BEGIN PULSE SEQUENCE */
status(A);
delay(d1);
if (dm3[B]=='y') lk_hold();
rcvroff();
set_c13offset("ca");
obsoffset(tof);
obspower(tpwr);
obspwrf(4095.0);
decpower(pwClvl);
decpwrf(4095.0);
dec2power(pwNlvl);
txphase(three);
delay(1.0e-5);
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(1.0e-4);
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
delay(5.0e-4);
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 */
txphase(zero);
decphase(zero);
zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */
decpwrf(rfst);
delay(tauCH - gt0 - WFG2_START_DELAY - 0.5e-3 + 70.0e-6);
simshaped_pulse("",stCshape, 2.0*pw, 1.0e-3, zero, zero, 0.0, 0.0);
delay(tauCH - gt0 - 0.5e-3 + 70.0e-6 - 150.0e-6);
decpwrf(rf0);
zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */
delay(150.0e-6);
rgpulse(pw, one, 0.0, 0.0);
zgradpulse(gzlvl3, gt3);
delay(2.0e-4);
decrgpulse(pwC, t1, 0.0, 0.0);
set_c13offset("co");
delay(zeta - 0.6*pwC - OFFSET_DELAY - POWER_DELAY - PWRF_DELAY - PRG_START_DELAY);
h1decon("DIPSI2", widthHd, 0.0); /*POWER_DELAY+PWRF_DELAY+PRG_START_DELAY */
delay(2.0*timeC - zeta);
c13pulse("co", "ca", "sinc", 90.0, t2, 0.0, 0.0); /* pwS1 */
delay(timeNCA - tau1);
c13pulse("ca", "co", "sinc", 180.0, zero, 2.0e-6, 2.0e-6);
sim3_c13pulse("", "co", "ca", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); /* pwS2 */
delay(timeNCA + tau1 + (60.0e-6));
initval(phshift, v3);
decstepsize(1.0);
dcplrphase(v3);
c13pulse("co", "ca", "sinc", 90.0, one, 0.0, 0.0); /* pwS1 */
delay(2.0*timeC + tauCC - OFFSET_DELAY - SAPS_DELAY - tau1);
c13pulse("ca", "co", "sinc", 180.0, zero, 0.0, 0.0);
delay(tauCC);
sim3_c13pulse("", "co", "ca", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 0.0, 60.0e-6);
delay(tau1);
set_c13offset("ca");
initval(phi7cal, v7);
decstepsize(1.0);
dcplrphase(v7); /* SAPS_DELAY */
dec2phase(t8);
nh_evol_se_train("ca", "co"); /* common part of sequence in bionmr.h */
if (dm3[B] == 'y') lk_sample();
}
void pulsesequence()
{
/* DECLARE AND LOAD VARIABLES; parameters used in the last half of the */
/* sequence are declared and initialized as 0.0 in bionmr.h, and */
/* reinitialized below */
char f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
fil_flg1[MAXSTR],
had_flg[MAXSTR],
shname1[MAXSTR],
shname2[MAXSTR],
ala_flg[MAXSTR],
ser_flg[MAXSTR],
SE_flg[MAXSTR], /* SE_flg */
TROSY[MAXSTR]; /* do TROSY on N15 and H1 */
int t2_counter, /* used for states tppi in t2 */
ni2 = getval("ni2");
double d3_init=0.0, /* used for states tppi in t2 */
stCwidth = 80.0,
shpw1,shpw2, /* t1 delay */
tauCH = getval("tauCH"), /* 1/4J delay for CH */
tauC1 = getval("tauC1"),
tauC2 = getval("tauC2"),
tauC3 = getval("tauC3"),
had2,had3,
timeTN = getval("timeTN"), /* constant time for 15N evolution */
eta = 4.6e-3,
theta = 14.0e-3,
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
pwS1, pwS2, pwS3, pwS4, pwS5,pwS6,pwS7,
phi7cal = getval("phi7cal"), /* phase in degrees of the last C13 90 pulse */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw2 = getval("sw2"),
gt3 = getval("gt3"),
gt5 = getval("gt5"),
gstab = getval("gstab"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl5 = getval("gzlvl5"),
flip_angle=120.0,had1=0.0,
epsilon = getval("epsilon");
fil_flg1[0]='n';
ser_flg[0]='n'; /*initialize*/
getstr("f2180",f2180);
getstr("had_flg",had_flg);
getstr("shname1",shname1);
getstr("shname2",shname2);
getstr("TROSY",TROSY);
getstr("SE_flg",SE_flg);
/* LOAD PHASE TABLE */
settable(t1,4,phi1);
settable(t3,4,phi3);
settable(t4,1,phx);
settable(t5,2,phi5);
settable(t6,2,phi6);
settable(t8,1,phx);
settable(t9,8,phi9);
settable(t10,1,phx);
settable(t11,1,phy);
settable(t12,8,phi12);
settable(t13,8,rec2);
/* INITIALIZE VARIABLES */
shpw1 = pw*8.0;
shpw2 = pwC*8.0;
kappa = 5.4e-3;
lambda = 2.4e-3;
had2=0.5/135.0;
had3=0.5/135.0;
ala_flg[0]='n';
if (had_flg[0] == '1')
{ fil_flg1[0]='n';ser_flg[0]='n';flip_angle=120.0;had1=0.0;}
if (had_flg[0] == '2')
{ fil_flg1[0]='y';ser_flg[0]='n';flip_angle=120.0;had1=0.0;}
if (had_flg[0] == '3')
{ fil_flg1[0]='n';ser_flg[0]='y';flip_angle=120.0;had1=0.0;}
if (had_flg[0] == '4')
{ fil_flg1[0]='y';ser_flg[0]='y';flip_angle=120.0;had1=0.0;}
if (had_flg[0] == '5')
{ fil_flg1[0]='n';ser_flg[0]='n';flip_angle=60.0;had1=0.5/140.0;}
if (had_flg[0] == '6')
{ fil_flg1[0]='y';ser_flg[0]='n';flip_angle=60.0;had1=0.5/140.0;}
if (had_flg[0] == '7')
{ fil_flg1[0]='n';ser_flg[0]='y';flip_angle=60.0;had1=0.5/140.0;}
if (had_flg[0] == '8')
{ fil_flg1[0]='y';ser_flg[0]='y';flip_angle=60.0;had1=0.5/140.0;}
if( pwC > 20.0*600.0/sfrq )
{ printf("increase pwClvl so that pwC < 20*600/sfrq");
psg_abort(1); }
/* get calculated pulse lengths of shaped C13 pulses */
pwS1 = c13pulsepw("cab", "co", "square", 90.0);
pwS2 = c13pulsepw("ca", "co", "square", 180.0);
pwS3 = c13pulsepw("co", "ca", "sinc", 180.0);
pwS4 = c_shapedpw("isnob5",80.0,0.0,zero, 2.0e-6, 2.0e-6);
pwS6 = c_shapedpw("reburp",80.0,0.0,zero, 2.0e-6, 2.0e-6); /* attention, y a aussi des 180 CaCb après les filtres*/
pwS7 = c_shapedpw(shname2,80.0,150.0,zero, 2.0e-6, 2.0e-6);
pwS5 = c_shapedpw("isnob5",30.0,0.0,zero, 2.0e-6, 2.0e-6);
/* CHECK VALIDITY OF PARAMETER RANGES */
if ( 0.5*ni2*1/(sw2) > timeTN - WFG3_START_DELAY)
{ printf(" ni2 is too big. Make ni2 equal to %d or less.\n",
((int)((timeTN - WFG3_START_DELAY)*2.0*sw2))); psg_abort(1);}
if ( dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )
{ printf("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1);}
if ( dm2[A] == 'y' || dm2[B] == 'y' )
{ printf("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1);}
if ( dm3[A] == 'y' || dm3[C] == 'y' )
{ printf("incorrect dec3 decoupler flags! Should be 'nyn' or 'nnn' ");
psg_abort(1);}
if ( dpwr2 > 46 )
{ printf("dpwr2 too large! recheck value "); psg_abort(1);}
if ( pw > 20.0e-6 )
{ printf(" pw too long ! recheck value "); psg_abort(1);}
if ( pwN > 100.0e-6 )
{ printf(" pwN too long! recheck value "); psg_abort(1);}
if ( TROSY[A]=='y' && dm2[C] == 'y' )
{ text_error("Choose either TROSY='n' or dm2='n' ! "); psg_abort(1);}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (TROSY[A]=='y')
{ if (phase2 == 2) icosel = +1;
else {tsadd(t4,2,4); tsadd(t10,2,4); icosel = -1;}
}
else {
if (SE_flg[0]=='y')
{
if (phase2 == 2) {tsadd(t10,2,4); icosel = +1;}
else icosel = -1;
}
else { if (phase2 == 2) {tsadd(t8,1,4); }
}
}
/* Set up f2180 */
tau2 = d3; /* run 2D exp for NH correlation, but must use tau2 instead of tau1
because bionmr.h is written for nh_evol* to do tau2 evolution*/
if((f2180[A] == 'y') && (ni2 > 1.0)) /* use f2180 to control tau2 */
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw1 + 0.5 );
if(t2_counter % 2)
{ tsadd(t8,2,4); tsadd(t12,2,4); tsadd(t13,2,4); }
/* BEGIN PULSE SEQUENCE */
status(A);
delay(d1);
if (dm3[B]=='y') lk_hold();
rcvroff();
set_c13offset("cab");
obsoffset(tof);
obspower(tpwr);
obspwrf(4095.0);
decpower(pwClvl);
decpwrf(4095.0);
dec2power(pwNlvl);
txphase(one);
delay(1.0e-5);
if (TROSY[A] == 'n')
dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(gzlvl0, 0.5e-3);
delay(gstab);
if (TROSY[A] == 'n')
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
delay(gstab);
if(dm3[B] == 'y') /*optional 2H decoupling on */
{dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0);
dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);}
rgpulse(pw, zero, 2.0e-6, 0.0);
zgradpulse(gzlvl5, gt5);
delay(tauCH - gt5 - WFG2_START_DELAY - 0.5e-3 + 68.0e-6 );
sim_c13adiab_inv_pulse("", "aliph", stCwidth, "sech1", 2.0*pw, 1.0e-3,
zero, zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl5, gt5);
delay(tauCH - gt5 - 0.5e-3 + 68.0e-6);
rgpulse(pw, one, 0.0, 0.0);
if (ser_flg[0] == 'n' )
delay(pwS5);
if (ser_flg[0] == 'y' )
c_shapedpulse("isnob5",30.0,24.0,zero, 2.0e-6, 2.0e-6);
/*********************************** transfer CB->CA + DEPT CBH **************/
zgradpulse(gzlvl3, gt3*1.2);
delay(gstab);
decrgpulse(pwC, t3, 0.0, 0.0);
rgpulse(pw, three, 0.0, 0.0);
if (flip_angle > 90.0) delay(pw*(flip_angle/90.0-1));
if (fil_flg1[0] == 'y')
{
/* JCOCA & JCOCB is turned on*/
zgradpulse(gzlvl3, gt3);
delay(had2*0.5-pwS4*0.5-pwS7-gt3);
c_simshapedpulse(shname2,80.0,150.0,0.0,0.0,zero,zero,zero, 2.0e-6, 2.0e-6);
c_simshapedpulse("isnob5",80.0,0.0,pw*2.0,0.0,zero,zero,zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, gt3);
delay(had2*0.5-pwS4*0.5-gt3);
rgpulse(pw*flip_angle/90.0, t1, 0.0, 0.0);
if (flip_angle < 90.0) delay(pw*(1-flip_angle/90.0));
zgradpulse(gzlvl3, 1.1*gt3);
delay(had3*0.5-shpw1*0.5-1.1*gt3);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay((tauC3-(had2+pw*120/90*2))*0.5-pwS4*0.5-had3*0.5-shpw1*0.5-pwS7);
c_simshapedpulse(shname2,80.0,150.0,0.0,0.0,zero,zero,zero, 2.0e-6, 2.0e-6);
c_shapedpulse("isnob5",80.0,0.0,two, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, 1.1*gt3);
delay((tauC3-(had2+pw*120/90*2))*0.5-pwS4*0.5-1.1*gt3);
}
if (fil_flg1[0] == 'n')
{
/* JCOCA & JCOCB is turned off*/
zgradpulse(gzlvl3, gt3);
delay(epsilon/4.0-pwS7*0.5-gt3);
c_simshapedpulse(shname2,80.0,150.0,0.0,0.0,zero,zero,zero, 2.0e-6, 2.0e-6);
delay(had2*0.5-pwS4*0.5-epsilon/4.0-pwS7*0.5);
c_simshapedpulse("isnob5",80.0,0.0,pw*2.0,0.0,zero,zero,zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, gt3);
delay(had2*0.5-pwS4*0.5-gt3);
rgpulse(pw*flip_angle/90.0, t1, 0.0, 0.0);
if (flip_angle < 90.0) delay(pw*(1-flip_angle/90.0));
if (had3*0.5-shpw1*0.5-epsilon/4.0-pwS7*0.5>0.0)
{
zgradpulse(gzlvl3, 1.1*gt3);
delay(epsilon/4.0-pwS7*0.5-1.1*gt3);
c_simshapedpulse(shname2,80.0,150.0,0.0,0.0,zero,zero,zero, 2.0e-6, 2.0e-6);
delay(had3*0.5-shpw1*0.5-epsilon/4.0-pwS7*0.5);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay((tauC3-(had2+pw*120/90*2))*0.5-pwS4*0.5-had3*0.5-shpw1*0.5);
}
else
{
zgradpulse(gzlvl3, 1.1*gt3);
delay(had3*0.5-shpw1*0.5-1.1*gt3);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay(epsilon/4.0-pwS7*0.5-had3*0.5-shpw1*0.5);
c_simshapedpulse(shname2,80.0,150.0,0.0,0.0,zero,zero,zero, 2.0e-6, 2.0e-6);
delay((tauC3-(had2+pw*120/90*2))*0.5-pwS4*0.5-epsilon/4.0-pwS7*0.5);
}
c_shapedpulse("isnob5",80.0,0.0,two, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, 1.1*gt3);
delay((tauC3-(had2+pw*120/90*2))*0.5-pwS4*0.5-1.1*gt3);
}
if (fil_flg1[0] == 'c')
{
/* JCOCA & JCOCB is turned off*/
zgradpulse(gzlvl3, gt3);
delay(had2*0.5-pwS4*0.5-gt3);
c_simshapedpulse("isnob5",80.0,0.0,pw*2.0,0.0,zero,zero,zero, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, gt3);
delay(had2*0.5-pwS4*0.5-gt3);
rgpulse(pw*flip_angle/90.0, t1, 0.0, 0.0);
if (flip_angle < 90.0) delay(pw*(1-flip_angle/90.0));
zgradpulse(gzlvl3, 1.1*gt3);
delay(had3*0.5-shpw1*0.5-1.1*gt3);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay((tauC3-(had2+pw*120.0/90.0*2.0))*0.5-pwS4*0.5-had3*0.5-shpw1*0.5);
c_shapedpulse("isnob5",80.0,0.0,two, 2.0e-6, 2.0e-6);
zgradpulse(gzlvl3, 1.1*gt3);
delay((tauC3-(had2+pw*120.0/90.0*2.0))*0.5-pwS4*0.5-1.1*gt3);
}
/*********************************** 2nd transfer CB->CA +DEPT CAH ***********/
decrgpulse(pwC, zero, 0.0, 0.0);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay(tauC1-pwS3-pwS4*0.5);
c_shapedpulse("reburp",80.0,0.0,zero, 2.0e-6, 2.0e-6);
delay(tauC1-tauC2-pwS3-pwS4*0.5);
c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0);
delay(tauC2-pw*8.0-had1);
shaped_pulse(shname1,shpw1,two,0.0,0.0);
delay(had1);
c13pulse("cab", "co", "square", 90.0, zero, 0.0, 0.0);
/******************************************************************************/
if(dm3[B] == 'y') /*optional 2H decoupling off */
{dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank();
setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank();}
zgradpulse(gzlvl3, gt3);
delay(2.0e-4);
h1decon("DIPSI2", 27.0, 0.0);/*POWER_DELAY+PWRF_DELAY+PRG_START_DELAY */
c13pulse("co", "ca", "sinc", 90.0, t5, 2.0e-6, 0.0); /* point e */
decphase(zero);
delay(eta - 2.0*POWER_DELAY - 2.0*PWRF_DELAY);
/* 2*POWER_DELAY+2*PWRF_DELAY */
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0); /* pwS2 */
dec2phase(zero);
delay(theta - eta - pwS2 - WFG3_START_DELAY);
/* WFG3_START_DELAY */
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
initval(phi7cal, v7);
decstepsize(1.0);
dcplrphase(v7); /* SAPS_DELAY */
dec2phase(t8);
delay(theta - SAPS_DELAY);
if (SE_flg[0]=='y') /* point f */
{
nh_evol_se_train("co", "ca"); /* common part of sequence in bionmr.h */
if (dm3[B]=='y') lk_sample();
}
else
{
nh_evol_train("co", "ca"); /* common part of sequence in bionmr.h */
if (dm3[B]=='y') lk_sample();
}
}
pulsesequence()
{
/* DECLARE AND LOAD VARIABLES; parameters used in the last half of the */
/* sequence are declared and initialized as 0.0 in bionmr.h, and */
/* reinitialized below */
char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */
f2180[MAXSTR], /* Flag to start t2 @ halfdwell */
TROSY[MAXSTR]; /* do TROSY on N15 and H1 */
int t1_counter, /* used for states tppi in t1 */
t2_counter, /* used for states tppi in t2 */
ni = getval("ni"),
ni2 = getval("ni2");
double d2_init=0.0, /* used for states tppi in t1 */
d3_init=0.0, /* used for states tppi in t2 */
tau1, /* t1 delay */
BPdpwrspinlock, /* user-defined upper limit for spinlock(Hz) */
BPpwrlimits, /* =0 for no limit, =1 for limit */
t1a, /* time increments for first dimension */
t1b,
t1c,
tauCH = getval("tauCH"), /* 1/4J delay for CH */
timeTN = getval("timeTN"), /* constant time for 15N evolution */
epsilon = 1.05e-3, /* other delays */
zeta = 3.0e-3,
eta = 4.6e-3,
theta = 14.0e-3,
sheila, /* to transfer J evolution time hyperbolically into tau1 */
pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */
pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */
widthHd,
pwS1, /* length of square 90 on Cab */
pwS2, /* length of square 180 on Ca */
phi7cal = getval("phi7cal"), /* phase in degrees of the last C13 90 pulse */
spinlock = getval("spinlock"), /* DIPSI-3 spinlock field */
ncyc = getval("ncyc"), /* no. of cycles of DIPSI-3 decoupling on Cab */
pwNlvl = getval("pwNlvl"), /* power for N15 pulses */
pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */
sw1 = getval("sw1"),
sw2 = getval("sw2"),
waltzB1 = getval("waltzB1"),
gt0 = getval("gt0"), /* other gradients */
gt3 = getval("gt3"),
gt4 = getval("gt4"),
gzlvl0 = getval("gzlvl0"),
gzlvl3 = getval("gzlvl3"),
gzlvl4 = getval("gzlvl4");
getstr("f1180",f1180);
getstr("f2180",f2180);
getstr("TROSY",TROSY);
widthHd=2.069*(waltzB1/sfrq); /* produces same field as std. sequence */
/* LOAD PHASE TABLE */
settable(t3,1,phx);
settable(t4,1,phx);
settable(t5,2,phi5);
settable(t6,2,phi6);
if (TROSY[A]=='y')
{settable(t8,1,phy);
settable(t9,1,phx);
settable(t10,1,phy);
settable(t11,1,phx);
settable(t12,2,recT);}
else
{settable(t8,1,phx);
settable(t9,8,phi9);
settable(t10,1,phx);
settable(t11,1,phy);
settable(t12,4,rec);}
/* INITIALIZE VARIABLES */
P_getreal(GLOBAL,"BPpwrlimits",&BPpwrlimits,1);
P_getreal(GLOBAL,"BPdpwrspinlock",&BPdpwrspinlock,1);
if (BPpwrlimits > 0.5)
{
if (spinlock > BPdpwrspinlock)
{
printf("spinlock too large, reset to user-defined limit (BPdpwrspinlock)");
psg_abort(1);
}
}
kappa = 5.4e-3;
lambda = 2.4e-3;
if( pwC > 24.0*600.0/sfrq )
{ printf("increase pwClvl so that pwC < 24*600/sfrq");
psg_abort(1); }
/* get calculated pulse lengths of shaped C13 pulses */
pwS1 = c13pulsepw("cab", "co", "square", 90.0);
pwS2 = c13pulsepw("ca", "co", "square", 180.0);
/* CHECK VALIDITY OF PARAMETER RANGES */
if ( gt4 > epsilon - 0.6*pwC)
{ printf(" gt4 is too big. Make gt4 equal to %f or less.\n",
(epsilon - 0.6*pwC)); psg_abort(1);}
if ( 0.5*ni2*1/(sw2) > timeTN - WFG3_START_DELAY)
{ printf(" ni2 is too big. Make ni2 equal to %d or less.\n",
((int)((timeTN - WFG3_START_DELAY)*2.0*sw2))); psg_abort(1);}
if ( dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )
{ printf("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1);}
if ( dm2[A] == 'y' || dm2[B] == 'y' )
{ printf("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1);}
if ( dm3[A] == 'y' || dm3[C] == 'y' )
{ printf("incorrect dec3 decoupler flags! Should be 'nyn' or 'nnn' ");
psg_abort(1);}
if ( dpwr2 > 50 )
{ printf("dpwr2 too large! recheck value "); psg_abort(1);}
if ( pw > 20.0e-6 )
{ printf(" pw too long ! recheck value "); psg_abort(1);}
if ( pwN > 100.0e-6 )
{ printf(" pwN too long! recheck value "); psg_abort(1);}
if ( TROSY[A]=='y' && dm2[C] == 'y' )
{ text_error("Choose either TROSY='n' or dm2='n' ! "); psg_abort(1);}
/* PHASES AND INCREMENTED TIMES */
/* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */
if (phase1 == 2) tsadd(t3,1,4);
if (TROSY[A]=='y')
{ if (phase2 == 2) icosel = +1;
else {tsadd(t4,2,4); tsadd(t10,2,4); icosel = -1;}
}
else { if (phase2 == 2) {tsadd(t10,2,4); icosel = +1;}
else icosel = -1;
}
/* C13 TIME INCREMENTATION and set up f1180 */
/* 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;
/* Hyperbolic sheila seems superior to original zeta approach */
/* subtract unavoidable delays from tauCH */
tauCH = tauCH - gt0 - 2.0*GRADIENT_DELAY - 5.0e-5;
if ((ni-1)/(2.0*sw1) > 2.0*tauCH)
{
if (tau1 > 2.0*tauCH) sheila = tauCH;
else if (tau1 > 0) sheila = 1.0/(1.0/tau1+1.0/tauCH-1.0/(2.0*tauCH));
else sheila = 0.0;
}
else
{
if (tau1 > 0) sheila = 1.0/(1.0/tau1 + 1.0/tauCH - 2.0*sw1/((double)(ni-1)));
else sheila = 0.0;
}
t1a = tau1 + tauCH;
t1b = tau1 - sheila;
t1c = tauCH - sheila;
/* Set up f2180 */
tau2 = d3;
if((f2180[A] == 'y') && (ni2 > 1.0))
{ tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; }
tau2 = tau2/2.0;
/* Calculate modifications to phases for States-TPPI acquisition */
if( ix == 1) d2_init = d2;
t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 );
if(t1_counter % 2)
{ tsadd(t3,2,4); tsadd(t12,2,4); }
if( ix == 1) d3_init = d3;
t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 );
if(t2_counter % 2)
{ tsadd(t8,2,4); tsadd(t12,2,4); }
/* BEGIN PULSE SEQUENCE */
status(A);
delay(d1);
if ( dm3[B] == 'y' )
{ lk_hold(); lk_sampling_off();} /*freezes z0 correction, stops lock pulsing*/
rcvroff();
set_c13offset("cab");
obsoffset(tof);
obspower(tpwr);
obspwrf(4095.0);
decpower(pwClvl);
decpwrf(4095.0);
dec2power(pwNlvl);
txphase(three);
delay(1.0e-5);
if (TROSY[A] == 'n')
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);
if (TROSY[A] == 'n')
dec2rgpulse(pwN, one, 0.0, 0.0);
decrgpulse(pwC, zero, 0.0, 0.0);
zgradpulse(0.7*gzlvl0, 0.5e-3);
delay(5.0e-4);
if ( dm3[B] == 'y' ) /* begins optional 2H decoupling */
{
gzlvl0=0.0; gzlvl3=0.0; gzlvl4=0.0; /* no gradients during 2H decoupling */
dec3rgpulse(1/dmf3,one,10.0e-6,2.0e-6);
dec3unblank();
dec3phase(zero);
delay(2.0e-6);
setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);
}
rgpulse(pw, three, 0.0, 0.0); /* 1H pulse excitation */
/* point a */
txphase(zero);
decphase(zero);
zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */
delay(5.0e-5);
delay(t1a - 2.0*pwC);
decrgpulse(2.0*pwC, zero, 0.0, 0.0);
delay(t1b);
rgpulse(2.0*pw, zero, 0.0, 0.0);
zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */
txphase(t3);
delay(5.0e-5);
delay(t1c);
/* point b */
rgpulse(pw, t3, 0.0, 0.0);
zgradpulse(gzlvl3, gt3);
delay(2.0e-4);
decrgpulse(pwC, zero, 0.0, 0.0);
/* point c */
zgradpulse(gzlvl4, gt4);
delay(epsilon - gt4 - 0.6*pwC);
/* WFG2_START_DELAY */
sim_c13pulse("", "cab", "co", "square", 2.0*pw, 180.0,
zero, zero, 2.0e-6, 2.0e-6);
delay(WFG2_START_DELAY);
zgradpulse(gzlvl4, gt4);
delay(epsilon - gt4);
/* point d */
decrgpulse(0.5e-3, zero, 0.0, 0.0);
c13decouple("cab", "DIPSI3", 2.0*spinlock/dfrq, ncyc); /* PRG_STOP_DELAY */
/* point e */
h1decon("DIPSI2", widthHd, 0.0);/*POWER_DELAY+PWRF_DELAY+PRG_START_DELAY */
decphase(t5);
delay(zeta - PRG_STOP_DELAY - PRG_START_DELAY - POWER_DELAY -
PWRF_DELAY - 0.5*10.933*pwC);
decrgpulse(pwC*158.0/90.0, t5, 0.0, 0.0);
decrgpulse(pwC*171.2/90.0, t6, 0.0, 0.0);
decrgpulse(pwC*342.8/90.0, t5, 0.0, 0.0); /* Shaka composite */
decrgpulse(pwC*145.5/90.0, t6, 0.0, 0.0);
decrgpulse(pwC*81.2/90.0, t5, 0.0, 0.0);
decrgpulse(pwC*85.3/90.0, t6, 0.0, 0.0);
decphase(zero);
delay(zeta - 0.5*10.933*pwC - 0.6*pwS1 - WFG_START_DELAY - 2.0e-6);
/* WFG_START_DELAY */
c13pulse("cab", "co", "square", 90.0, zero, 2.0e-6, 0.0); /* point f */
decphase(t5);
if ( dm3[B] == 'y' ) /* turns off 2H decoupling */
{
gzlvl0=getval("gzlvl0");
gzlvl3=getval("gzlvl3");
gzlvl4=getval("gzlvl4");
setstatus(DEC3ch, FALSE, 'c', FALSE, dmf3);
dec3rgpulse(1/dmf3,three,2.0e-6,2.0e-6);
dec3blank();
lk_autotrig(); /* resumes lock pulsing */
}
zgradpulse(gzlvl3, gt3);
delay(2.0e-4);
c13pulse("co", "ca", "sinc", 90.0, t5, 2.0e-6, 0.0);
/* point g */
decphase(zero);
delay(eta - 2.0*POWER_DELAY - 2.0*PWRF_DELAY);
/* 2*POWER_DELAY+2*PWRF_DELAY */
c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0); /* pwS2 */
dec2phase(zero);
delay(theta - eta - pwS2 - WFG3_START_DELAY);
/* WFG3_START_DELAY */
sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,
zero, zero, zero, 2.0e-6, 2.0e-6);
initval(phi7cal, v7);
decstepsize(1.0);
dcplrphase(v7); /* SAPS_DELAY */
dec2phase(t8);
delay(theta - SAPS_DELAY);
/* point h */
nh_evol_se_train("co", "ca"); /* common part of sequence in bionmr.h */
if (dm3[B]=='y') lk_sample();
}
