void pulsesequence() { /* DECLARE VARIABLES */ char satflg[MAXSTR]; int t1_counter; double tau1, tau2, tau3, pw = getval("pw"), tpwr= getval("tpwr"), mix = getval("mix"), sw1 = getval("sw1"), jch = getval("jch"), pwC = getval("pwC"), pwClvl = getval("pwClvl"), pwNlvl = getval("pwNlvl"), tauCH, sw_hm1 = getval("sw_hm1"), sw_cm1 = getval("sw_cm1"), sw_cm2 = getval("sw_cm2"), pwHs = getval("pwHs"), swTilt, angle_hm1 = getval("angle_hm1"), angle_cm1 = getval("angle_cm1"), angle_cm2 = getval("angle_cm2"), cos_hm1, cos_cm1, cos_cm2, satdly= getval("satdly"), gstab = getval("gstab"), gt0 = getval("gt0"), gzlvl0 = getval("gzlvl0"), gt1 = getval("gt1"), gzlvl1 = getval("gzlvl1"), gt2 = getval("gt2"), gzlvl2 = getval("gzlvl2"), gt3 = getval("gt3"), gzlvl3 = getval("gzlvl3"), gt4 = getval("gt4"), gzlvl4 = getval("gzlvl4"), gt5 = getval("gt5"), gzlvl5 = getval("gzlvl5"), gt6 = getval("gt6"), gzlvl6 = getval("gzlvl6"), gt7 = getval("gt7"), gzlvl7 = getval("gzlvl7"), gt8 = getval("gt8"), gzlvl8 = getval("gzlvl8"), gt9 = getval("gt9"), gzlvl9 = getval("gzlvl9"), gt10 = getval("gt10"), gzlvl10 = getval("gzlvl10"); cos_cm2=0.0; getstr("satflg", satflg); /* LOAD PHASE TABLE */ tauCH = 1.0/4.0/jch; settable(t1,1,phi1); settable(t2,2,phi2); settable(t3,4,phi3); settable(t4,8,phi4); settable(t5,8,rec); /* CHECK VALIDITY OF PARAMETER RANGES */ if (dpwr > 49) {printf("DPWR too large!" ); psg_abort(1); } if (dpwr2 > 49) {printf("DPWR2 too large!"); psg_abort(1); } /* Phases and delays related to PR-NMR */ /* sw1 is used as symbolic index */ if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); } if (angle_hm1 < 0 || angle_cm1 < 0 || angle_hm1 > 90 || angle_cm1 > 90 ) { printf("angles must be set between 0 and 90 degree.\n"); psg_abort(1); } cos_hm1 = cos (PI*angle_hm1/180); cos_cm1 = cos (PI*angle_cm1/180); if ( (cos_hm1*cos_hm1 + cos_cm1*cos_cm1) > 1.0) { printf ("Impossible angle combinations.\n"); psg_abort(1); } else { cos_cm2 = sqrt(1 - (cos_hm1*cos_hm1 + cos_cm1*cos_cm1) ); angle_cm2 = acos(cos_cm2)*180/PI; } if (ix == 1) d2_init = d2; t1_counter = (int)((d2-d2_init)*sw1 + 0.5); swTilt = sw_hm1*cos_hm1 + sw_cm1*cos_cm1 + sw_cm2*cos_cm2; /* Note the reconstruction software assumes the indirectly determined dimension, here cm2 */ /* always have the phase change first */ if (phase1 == 1) {; } /* CC */ else if (phase1 == 2) { tsadd (t1, 1, 4); } /* SC */ else if (phase1 == 3) { tsadd (t2, 1, 4); } /* CS */ else if (phase1 == 4) { tsadd (t1, 1, 4); tsadd(t2, 1, 4); } /* SS */ if (phase2 ==1) {;} else { tsadd (t3, 1, 4); } if (t1_counter %2) { tsadd(t3, 2, 4); tsadd(t5, 2, 4); } tau1 = 1.0*t1_counter*cos_hm1/swTilt; tau2 = 1.0*t1_counter*cos_cm1/swTilt; tau3 = 1.0*t1_counter*cos_cm2/swTilt; tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0; if (ix ==1 ) { printf ("Current Spectral Width:\t\t%5.2f\n", swTilt); printf ("Angle_hm1: %5.2f \n", angle_hm1); printf ("Angle_cm1: %5.2f \n", angle_cm1); printf ("Angle_cm2: %5.2f \n", angle_cm2); printf ("\n\n\n\n\n"); } /* BEGIN ACTUAL PULSE SEQUENCE */ status(A); delay(d1); rcvroff(); obsoffset(satfrq); obspower(tpwr); obspwrf(4095.0); txphase(zero); decoffset(dof); decpower(pwClvl); decpwrf(4095.0); decphase(zero); dec2offset(dof2); dec2power(pwNlvl); dec2pwrf(4095.0); dec2phase(zero); /* Crush water and steady state carbon magnetization */ if (satflg[A] == 'y') { obspower(satpwr); rgpulse(satdly, zero, 20.0e-6, 2.0e-6); obspower(tpwr); } decrgpulse(pwC, zero, 2.0e-6, 2.0e-6); /*destroy C13 magnetization*/ zgradpulse(gzlvl0, gt0); delay(gstab); if (satflg[A] == 'y') { shiftedpulse("sinc", pwHs, 90.0, 0.0, zero, 2.0e-6, 2.0e-6); } decrgpulse(pwC, one, 2.0e-6, 2.0e-6); zgradpulse(0.7*gzlvl0, gt0); txphase(t1); delay(gstab); obsoffset(tof); obspower(tpwr); status(B); rgpulse(pw, t1, 2.0e-6, 2.0e-6); /* 1H pulse excitation */ if (tau1 > pwC) { delay(tau1 - pwC); decrgpulse(2.0*pwC, zero, 0.0, 0.0); delay(tau1 - pwC); } else { delay(2.0*tau1); } /* point a */ zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ txphase(zero); decphase(zero); delay(tauCH - gt1 - 4.0e-6); simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6); delay(tauCH -gt1 -gstab -4.0e-6); zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ txphase(one); delay(gstab); /* point b */ rgpulse(pw, one, 2.0e-6, 2.0e-6); /* ======================HzCz=================== */ zgradpulse(gzlvl2, gt2); txphase(zero); decphase(t2); delay(gstab); /* ======================HzCz=================== */ decrgpulse(pwC, t2, 2.0e-6, 0.0); if ((tau2 - 2.0*pwC/PI -pw) > 0 ) { delay(tau2 - 2.0*pwC/PI - pw); rgpulse (2.0*pw, zero, 0.0, 0.0); decphase(zero); delay(tau2 - 2.0*pwC/PI - pw); } else { delay(2.0*tau2); decphase(one); delay(2.0e-6); simpulse(2.0*pw, 2.0*pwC, zero, one, 0.0, 0.0); decphase(zero); delay(2.0e-6); } decrgpulse(pwC, zero, 0.0, 2.0e-6); /* ======================HzCz=================== */ zgradpulse(gzlvl3, gt3); txphase(zero); delay(gstab); /* ======================HzCz=================== */ rgpulse(pw, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl4, gt4); delay(tauCH - gt4 - 4.0e-6); simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6); delay(tauCH - gt4 - gstab -4.0e-6); zgradpulse(gzlvl4, gt4); txphase(one); delay(gstab); rgpulse(pw, one, 2.0e-6, 2.0e-6); /* H only, beginning of NOE transfer period */ obsoffset(satfrq); decphase(zero); delay(mix - gt5 - gt6 - pwC -1.0e-3 -2.0*pwHs ); txphase(zero); shiftedpulse("sinc", pwHs, 90.0, 0.0, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl5, gt5); delay(gstab); txphase(one); decrgpulse(pwC,zero,2.0e-6, 2.0e-6); shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 2.0e-6); zgradpulse(gzlvl6, gt6); txphase(zero); delay(gstab); /* End of NOE transfer period */ /* Second HSQC step begins here */ rgpulse(pw,zero,2.0e-6,2.0e-6); zgradpulse(gzlvl7, gt7); delay(tauCH - gt7 - 4.0e-6 ); simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6); delay(tauCH - gt7 - gstab -4.0e-6 ); zgradpulse(gzlvl7, gt7); txphase(one); delay(gstab); rgpulse(pw, one, 2.0e-6, 2.0e-6); /* ------------HzCz----------------- */ zgradpulse(gzlvl8, gt8); txphase(zero); decphase(t3); delay(gstab); /* ------------HzCz----------------- */ decrgpulse(pwC, t3, 2.0e-6,0.0); if ( tau3 -2.0*pwC/PI - pw > 0.0 ) { delay(tau3 - 2.0*pwC/PI - pw); rgpulse(2.0*pw, zero, 0.0, 0.0); decphase(zero); delay(tau3 - 2.0*pwC/PI - pw); } else { delay(2.0*tau3); decphase(one); delay(2.0e-6); simpulse(2*pw, 2*pwC, zero, one, 0.0, 0.0); decphase(zero); delay(2.0e-6); } decrgpulse(pwC, zero, 0.0, 2.0e-6); /* ---- HzCz ------------*/ zgradpulse(gzlvl9, gt9); txphase(t4); delay(gstab); /* ---- HzCz ------------*/ rgpulse(pw, t4, 2.0e-6, 2.0e-6); zgradpulse(gzlvl10, gt10); delay(tauCH - gt10 - 4.0e-6 ); simpulse(2.0*pw, 2.0*pwC, t4, zero, 2.0e-6, 2.0e-6); delay(tauCH - gt10 - gstab -4.0e-6 ); zgradpulse(gzlvl10, gt10); delay(gstab); rgpulse(pw, t4, 2.0e-6, rof2); /* flip-back pulse */ setreceiver(t5); decpower(dpwr); status(D); }
pulsesequence() { /* DECLARE VARIABLES */ char satmode[MAXSTR], fscuba[MAXSTR], fc180[MAXSTR], /* Flag for checking sequence */ ddseq[MAXSTR], /* 2H decoupling seqfile */ fCTCa[MAXSTR], /* Flag for CT or non_CT on Ca dimension */ sel_flg[MAXSTR], cbdecseq[MAXSTR]; int icosel, ni = getval("ni"), t1_counter; /* used for states tppi in t1 */ double tau1, /* t1 delay */ tau2, /* t2 delay */ tau3, /* t2 delay */ taua, /* ~ 1/4JNH = 2.25 ms */ taub, /* ~ 1/4JNH = 2.25 ms */ tauc, /* ~ 1/4JCaC' = 4 ms */ taud, /* ~ 1/4JCaC' = 4.5 ms if bigTCo can be set to be less than 4.5ms and then taud can be smaller*/ zeta, /* time for C'-N to refocuss set to 0.5*24.0 ms */ bigTCa, /* Ca T period */ bigTCo, /* Co T period */ bigTN, /* nitrogen T period */ BigT1, /* delay to compensate for gradient gt5 */ sw1, /* sweep width in f1 */ sw2, /* sweep width in f2 */ sphase, /* small angle phase shift */ sphase1, sphase2, /* used only for constant t2 period */ pwS4, /* selective CO 180 */ pwS3, /* selective Ca 180 */ pwS1, /* selecive Ca 90 */ pwS2, /* selective CO 90 */ cbpwr, /* power level for selective CB decoupling */ cbdmf, /* pulse width for selective CB decoupling */ cbres, /* decoupling resolution of CB decoupling */ gt1, gt2, gt3, gt4, gt5, gt6, gt7, gt8, gt9, gt10, gt11, gt12, gstab, gzlvl1, gzlvl2, gzlvl3, gzlvl4, gzlvl5, gzlvl6, gzlvl7, gzlvl8, gzlvl9, gzlvl10, gzlvl11, gzlvl12, compH = getval("compH"), /* adjustment for amplifier compression */ pwHs = getval ("pwHs"), /* H1 90 degree pulse at tpwrs */ tpwrs, /* power for pwHs ("H2osinc") pulse */ pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ swCa = getval("swCa"), swCO = getval("swCO"), swN = getval("swN"), swTilt, /* This is the sweep width of the tilt vector */ cos_N, cos_CO, cos_Ca, angle_N, angle_CO, angle_Ca; angle_N=0.0; /*initialize variable*/ /* LOAD VARIABLES */ getstr("satmode",satmode); getstr("fc180",fc180); getstr("fscuba",fscuba); getstr("ddseq",ddseq); getstr("fCTCa",fCTCa); getstr("sel_flg",sel_flg); taua = getval("taua"); taub = getval("taub"); tauc = getval("tauc"); taud = getval("taud"); zeta = getval("zeta"); bigTCa = getval("bigTCa"); bigTCo = getval("bigTCo"); bigTN = getval("bigTN"); BigT1 = getval("BigT1"); tpwr = getval("tpwr"); dpwr = getval("dpwr"); dpwr3 = getval("dpwr3"); sw1 = getval("sw1"); sw2 = getval("sw2"); sphase = getval("sphase"); sphase1 = getval("sphase1"); sphase2 = getval("sphase2"); gt1 = getval("gt1"); gt2 = getval("gt2"); gt3 = getval("gt3"); gt4 = getval("gt4"); gt5 = getval("gt5"); gt6 = getval("gt6"); gt7 = getval("gt7"); gt8 = getval("gt8"); gt9 = getval("gt9"); gt10 = getval("gt10"); gt11 = getval("gt11"); gt12 = getval("gt12"); gstab = getval("gstab"); gzlvl1 = getval("gzlvl1"); gzlvl2 = getval("gzlvl2"); gzlvl3 = getval("gzlvl3"); gzlvl4 = getval("gzlvl4"); gzlvl5 = getval("gzlvl5"); gzlvl6 = getval("gzlvl6"); gzlvl7 = getval("gzlvl7"); gzlvl8 = getval("gzlvl8"); gzlvl9 = getval("gzlvl9"); gzlvl10 = getval("gzlvl10"); gzlvl11 = getval("gzlvl11"); gzlvl12 = getval("gzlvl12"); /* Load variable */ cbpwr = getval("cbpwr"); cbdmf = getval("cbdmf"); cbres = getval("cbres"); tau1 = 0; tau2 = 0; tau3 = 0; cos_N = 0; cos_CO = 0; cos_Ca = 0; getstr("cbdecseq", cbdecseq); /* LOAD PHASE TABLE */ settable(t1,1,phi1); settable(t2,1,phi2); settable(t3,4,phi3); settable(t4,1,phi4); settable(t5,1,phi5); settable(t7,4,phi7); settable(t8,4,phi8); settable(t6,4,rec); pwS1=c13pulsepw("ca", "co", "square", 90.0); pwS2=c13pulsepw("co", "ca", "sinc", 90.0); pwS3=c13pulsepw("ca", "co", "square", 180.0); pwS4=c13pulsepw("co", "ca", "sinc", 180.0); tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/ tpwrs = (int) (tpwrs); /*power than a square pulse */ /* CHECK VALIDITY OF PARAMETER RANGES */ if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )) { printf("incorrect dec1 decoupler flags! "); psg_abort(1); } if((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'y')) { printf("incorrect dec2 decoupler flags! Should be 'nnn' "); psg_abort(1); } if( satpwr > 6 ) { printf("TSATPWR too large !!! "); psg_abort(1); } if( dpwr > 46 ) { printf("don't fry the probe, DPWR too large! "); psg_abort(1); } if( dpwr2 > 46 ) { printf("don't fry the probe, DPWR2 too large! "); psg_abort(1); } if( pwClvl > 62 ) { printf("don't fry the probe, pwClvl too large! "); psg_abort(1); } if( pw > 200.0e-6 ) { printf("dont fry the probe, pw too high ! "); psg_abort(1); } if( pwN > 200.0e-6 ) { printf("dont fry the probe, pwN too high ! "); psg_abort(1); } if( pwC > 200.0e-6 ) { printf("dont fry the probe, pwC too high ! "); psg_abort(1); } if( gt3 > 2.5e-3 ) { printf("gt3 is too long\n"); psg_abort(1); } if( gt1 > 10.0e-3 || gt2 > 10.0e-3 || gt4 > 10.0e-3 || gt5 > 10.0e-3 || gt6 > 10.0e-3 || gt7 > 10.0e-3 || gt8 > 10.0e-3 || gt9 > 10.0e-3 || gt10 > 10.0e-3 || gt11 > 50.0e-6) { printf("gt values are too long. Must be < 10.0e-3 or gt11=50us\n"); psg_abort(1); } /* PHASES AND INCREMENTED TIMES */ /* Set up angles and phases */ angle_CO=getval("angle_CO"); cos_CO=cos(PI*angle_CO/180.0); angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0); if ( (angle_CO < 0) || (angle_CO > 90) ) { printf ("angle_CO must be between 0 and 90 degree.\n"); psg_abort(1); } if ( (angle_Ca < 0) || (angle_Ca > 90) ) { printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); } if ( 1.0 < (cos_CO*cos_CO + cos_Ca*cos_Ca) ) { printf ("Impossible angles.\n"); psg_abort(1); } else { cos_N=sqrt(1.0- (cos_CO*cos_CO + cos_Ca*cos_Ca)); angle_N = 180.0*acos(cos_N)/PI; } swTilt=swCO*cos_CO + swCa*cos_Ca + swN*cos_N; if (ix ==1) { printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n"); printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt); printf ("Anlge_CO:\t%6.2f\n", angle_CO); printf ("Anlge_Ca:\t%6.2f\n", angle_Ca); printf ("Anlge_N :\t%6.2f\n", angle_N ); } /* Set up hyper complex */ /* sw1 is used as symbolic index */ if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); } if (ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if (t1_counter % 2) { tsadd(t2,2,4); tsadd(t6,2,4); } if (phase1 == 1) { ;} /* CC */ else if (phase1 == 2) { tsadd(t5,1,4);} /* SC */ else if (phase1 == 3) { tsadd(t1,1,4); } /* CS */ else if (phase1 == 4) { tsadd(t5,1,4); tsadd(t1,1,4); } /* SS */ else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); } if (phase2 == 2) { tsadd(t4,2,4); icosel = 1; } /* N */ else icosel = -1; tau1 = 1.0*t1_counter*cos_Ca/swTilt; tau2 = 1.0*t1_counter*cos_CO/swTilt; tau3 = 1.0*t1_counter*cos_N/swTilt; tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0; /* CHECK VALIDITY OF PARAMETER RANGES */ if (bigTN - 0.5*ni*(cos_N/swTilt) + pwS4 < 0.2e-6) { printf(" ni is too big. Make ni equal to %d or less.\n", ((int)((bigTN + pwS4)*2.0*swTilt/cos_N))); psg_abort(1);} if ((fCTCa[A]=='y') && (bigTCa - 0.5*ni*(cos_Ca/swTilt) - WFG_STOP_DELAY - POWER_DELAY - gt11 - 50.2e-6 < 0.2e-6)) { printf(" ni is too big for Ca. Make ni equal to %d or less.\n", (int) ((bigTCa -WFG_STOP_DELAY - POWER_DELAY - gt11 - 50.2e-6)/(0.5*cos_Ca/swTilt)) ); psg_abort(1); } if (bigTCo - 0.5*ni*(cos_CO/swTilt) - 4.0e-6 - POWER_DELAY < 0.2e-6) { printf(" ni is too big for CO. Make ni equal to %d or less.\n", (int) ((bigTCo - 4.0e-6 - POWER_DELAY) / (0.5*cos_CO/swTilt)) ); psg_abort(1); } /* BEGIN ACTUAL PULSE SEQUENCE */ status(A); obsoffset(tof); obspower(satpwr); /* Set transmitter power for 1H presaturation */ obspwrf(4095.0); decpower(pwClvl); /* Set Dec1 power for hard 13C pulses */ decpwrf(4095.0); dec2power(pwNlvl); /* Set Dec2 power for 15N hard pulses */ dec2pwrf(4095.0); set_c13offset("ca"); /* set Dec1 carrier at Ca */ sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 0.0, zero, zero, zero, 2.0e-6, 0.0); set_c13offset("co"); /* set Dec1 carrier at Co */ /* Presaturation Period */ if (satmode[0] == 'y') { delay(2.0e-5); rgpulse(d1,zero,2.0e-6,2.0e-6); /* presaturation */ obspower(tpwr); /* Set transmitter power for hard 1H pulses */ delay(2.0e-5); if(fscuba[0] == 'y') { delay(2.2e-2); rgpulse(pw,zero,2.0e-6,0.0); rgpulse(2*pw,one,2.0e-6,0.0); rgpulse(pw,zero,2.0e-6,0.0); delay(2.2e-2); } } else { delay(d1); } obspower(tpwr); /* Set transmitter power for hard 1H pulses */ txphase(one); dec2phase(zero); delay(1.0e-5); /* Begin Pulses */ status(B); rcvroff(); lk_hold(); shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 0.0); txphase(zero); delay(2.0e-6); /* xxxxxxxxxxxxxxxxxxxxxx 1HN to 15N TRANSFER xxxxxxxxxxxxxxxxxx */ rgpulse(pw,zero,0.0,0.0); /* 90 deg 1H pulse */ delay(0.2e-6); zgradpulse(gzlvl1, gt1); delay(2.0e-6); delay(taua - gt1 - 2.2e-6); /* taua <= 1/4JNH */ sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0); txphase(three); dec2phase(zero); decphase(zero); delay(taua - gt1 - gstab -0.2e-6 - 2.0e-6); delay(0.2e-6); zgradpulse(gzlvl1, gt1); delay(gstab); /* xxxxxxxxxxxxxxxxxxxxxx 15N to 13CO TRANSFER xxxxxxxxxxxxxxxxxx */ if(sel_flg[A] == 'n') { rgpulse(pw,three,2.0e-6,0.0); delay(0.2e-6); zgradpulse(gzlvl2, gt2); delay(gstab); dec2rgpulse(pwN,zero,0.0,0.0); delay( zeta + pwS4 ); dec2rgpulse(2*pwN,zero,0.0,0.0); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); dec2phase(one); delay(zeta - 2.0e-6); dec2rgpulse(pwN,one,2.0e-6,0.0); } else { rgpulse(pw,one,2.0e-6,0.0); initval(1.0,v6); dec2stepsize(45.0); dcplr2phase(v6); delay(0.2e-6); zgradpulse(gzlvl2, gt2); delay(gstab); dec2rgpulse(pwN,zero,0.0,0.0); dcplr2phase(zero); dec2phase(zero); delay(1.34e-3 - SAPS_DELAY - 2.0*pw); rgpulse(pw,one,0.0,0.0); rgpulse(2.0*pw,zero,0.0,0.0); rgpulse(pw,one,0.0,0.0); delay( zeta - 1.34e-3 - 2.0*pw + pwS4 ); dec2rgpulse(2*pwN,zero,0.0,0.0); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); dec2phase(one); delay(zeta - 2.0e-6); dec2rgpulse(pwN,one,2.0e-6,0.0); } dec2phase(zero); decphase(zero); delay(0.2e-6); zgradpulse(gzlvl3, gt3); delay(gstab); /* xxxxxxxxxxxxxxxxxxxxx 13CO to 13CA TRANSFER xxxxxxxxxxxxxxxxxxxxxxx */ c13pulse("co", "ca", "sinc", 90.0, zero, 2.0e-6, 0.0); delay(2.0e-7); zgradpulse(gzlvl10, gt10); delay(100.0e-6); delay(tauc - POWER_DELAY - gt10 - 100.2e-6 - (0.5*10.933*pwC)); decrgpulse(pwC*158.0/90.0, zero, 0.0, 0.0); decrgpulse(pwC*171.2/90.0, two, 0.0, 0.0); decrgpulse(pwC*342.8/90.0, zero, 0.0, 0.0); /* Shaka 6 composite */ decrgpulse(pwC*145.5/90.0, two, 0.0, 0.0); decrgpulse(pwC*81.2/90.0, zero, 0.0, 0.0); decrgpulse(pwC*85.3/90.0, two, 0.0, 0.0); delay(2.0e-7); zgradpulse(gzlvl10, gt10); delay(100.0e-6); delay(tauc - POWER_DELAY - 4.0e-6 - gt10 - 100.2e-6 - (0.5*10.933*pwC)); c13pulse("co", "ca", "sinc", 90.0, one, 4.0e-6, 0.0); set_c13offset("ca"); /* change Dec1 carrier to Ca (55 ppm) */ delay(0.2e-6); zgradpulse(gzlvl9, gt9); delay(gstab); /* xxxxxxxxxxxxxxxxxx 13CA EVOLUTION xxxxxxxxxxxxxxxxxxxxxx */ /* Turn on D decoupling using the third decoupler */ dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0); dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); /* Turn on D decoupling */ c13pulse("ca", "co", "square", 90.0, t5, 2.0e-6, 0.0); if (fCTCa[A]=='y') { /* Constant t2 */ decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(tau1); decoff(); decprgoff(); decpower(pwClvl); dec2rgpulse(pwN,one,0.0,0.0); dec2rgpulse(2*pwN,zero,0.0,0.0); dec2rgpulse(pwN,one,0.0,0.0); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(bigTCa - 4.0*pwN - WFG_START_DELAY - pwS4 - WFG_STOP_DELAY - POWER_DELAY - WFG_START_DELAY - gt11 - gstab -0.2e-6); decoff(); decprgoff(); decpower(pwClvl); delay(0.2e-6); zgradpulse(gzlvl11, gt11); delay(gstab); initval(1.0,v3); decstepsize(140); dcplrphase(v3); c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0); delay(0.2e-6); zgradpulse(gzlvl11, gt11); delay(gstab); decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(bigTCa - tau1 - WFG_STOP_DELAY - POWER_DELAY - gt11 - gstab -0.2e-6); decoff(); decprgoff(); } /* non_constant t2 */ else { if (fc180[A]=='n') { if ((ni>1.0) && (tau1>0.0)) { if (tau1 - 2.0*pwS1/PI - PRG_START_DELAY - 2*POWER_DELAY - PRG_STOP_DELAY - pwN > 0.0) { decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(tau1 - 2.0*pwS1/PI - PRG_START_DELAY - 2*POWER_DELAY - PRG_STOP_DELAY - pwN); decoff(); decprgoff(); decphase(zero); dec2phase(zero); decpower(pwClvl); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(tau1 - 2.0*pwS1/PI - PRG_START_DELAY - 2*POWER_DELAY - PRG_STOP_DELAY - pwN); decoff(); decprgoff(); decstepsize(1.0); initval(sphase1, v3); dcplrphase(v3); } else { tsadd(t6,2,4); delay(2.0*tau1); delay(10.0e-6); sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); delay(10.0e-6); } } else { tsadd(t6,2,4); delay(10.0e-6); sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); delay(10.0e-6); } } else { /* for checking sequence */ c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0); } } decpower(pwClvl); decphase(t7); c13pulse("ca", "co", "square", 90.0, t7, 4.0e-6, 0.0); dcplrphase(zero); /* Turn off D decoupling */ dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank(); /* Turn off D decoupling */ set_c13offset("co"); /* set carrier back to Co */ delay(0.2e-6); zgradpulse(gzlvl12, gt12); delay(gstab); /* xxxxxxxxxxxxxxx 13CA to 13CO TRANSFER and CT 13CO EVOLUTION xxxxxxxxxxxxxxxxx */ c13pulse("co", "ca", "sinc", 90.0, t1, 2.0e-6, 0.0); delay(tau2); dec2rgpulse(pwN,one,0.0,0.0); dec2rgpulse(2*pwN,zero,0.0,0.0); dec2rgpulse(pwN,one,0.0,0.0); delay(taud - 4.0*pwN - POWER_DELAY - 0.5*(WFG_START_DELAY + pwS3 + WFG_STOP_DELAY)); c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0); decphase(t8); initval(1.0,v4); decstepsize(sphase); dcplrphase(v4); delay(bigTCo - taud - 0.5*(WFG_START_DELAY + pwS3 + WFG_STOP_DELAY) ); c13pulse("co", "ca", "sinc", 180.0, t8, 0.0, 0.0); dcplrphase(zero); decphase(one); delay(bigTCo - tau2 - POWER_DELAY - 4.0e-6); c13pulse("co", "ca", "sinc", 90.0, one, 4.0e-6, 0.0); delay(0.2e-6); zgradpulse(gzlvl4, gt4); delay(gstab); /* t3 period */ dec2rgpulse(pwN,t2,2.0e-6,0.0); dec2phase(t3); delay(bigTN - tau3 + pwS4); dec2rgpulse(2*pwN,t3,0.0,0.0); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); txphase(zero); dec2phase(t4); delay(bigTN - gt5 - gstab -0.2e-6 - 2.0*GRADIENT_DELAY - 4.0e-6 - WFG_START_DELAY - pwS3 - WFG_STOP_DELAY); delay(0.2e-6); zgradpulse(icosel*gzlvl5, gt5); delay(gstab); c13pulse("ca", "co", "square", 180.0, zero, 4.0e-6, 0.0); delay(tau3); sim3pulse(pw,0.0,pwN,zero,zero,t4,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl6, gt6); delay(2.0e-6); dec2phase(zero); delay(taub - gt6 - 2.2e-6); sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl6, gt6); delay(200.0e-6); txphase(one); dec2phase(one); delay(taub - gt6 - 200.2e-6); sim3pulse(pw,0.0,pwN,one,zero,one,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl7, gt7); delay(2.0e-6); txphase(zero); dec2phase(zero); delay(taub - gt7 - 2.2e-6); sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl7, gt7); delay(200.0e-6); delay(taub - gt7 - 200.2e-6); sim3pulse(pw,0.0,pwN,zero,zero,zero,0.0,0.0); delay(0.2e-6); zgradpulse(-gzlvl8, gt8/2.0); delay(50.0e-6); delay(BigT1 - gt8/2.0 - 50.2e-6 - 0.5*(pwN - pw) - 2.0*pw/PI); rgpulse(2*pw,zero,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl8, gt8/2.0); delay(50.0e-6); dec2power(dpwr2); decpower(dpwr); delay(BigT1 - gt8/2.0 - 50.2e-6 - 2.0*POWER_DELAY); lk_sample(); /* rcvron(); */ /* Turn on receiver to warm up before acq */ /* BEGIN ACQUISITION */ status(C); setreceiver(t6); }
pulsesequence() { /* DECLARE VARIABLES */ char satmode[MAXSTR], fscuba[MAXSTR], cbdecseq[MAXSTR]; int icosel, ni = getval("ni"), t1_counter; /* used for states tppi in t1 */ double tau1, /* t1 delay */ tau2, /* t2 delay */ tau3, /* t3 delay */ taua, /* ~ 1/4JNH = 2.25 ms */ taub, /* ~ 1/4JNH = 2.25 ms */ tauc, /* ~ 1/4JNCa = ~13 ms */ taud, /* ~ 1/4JCaC' = 3~4.5 ms ms */ d2_init=0.0, /* used for states tppi in t1 */ bigTN, /* nitrogen T period */ bigTC, /* carbon T period */ BigT1, /* delay about 200 us */ satpwr, /* low level 1H trans.power for presat */ sw1, /* sweep width in f1 */ sw2, /* sweep width in f2 */ at, sphase, cbpwr, /* power level for selective CB decoupling */ cbdmf, /* pulse width for selective CB decoupling */ cbres, /* decoupling resolution of CB decoupling */ pwS1, /* length of 90 on Ca */ pwS2, /* length of 90 on CO */ pwS3, /* length of 180 on Ca */ pwS4, /* length of 180 on CO */ gt1, gt2, gt3, gt4, gt5, gt6, gt7, gt8, gt9, gt10, gt11, gzlvl1, gzlvl2, gzlvl3, gzlvl4, gzlvl5, gzlvl6, gzlvl7, gzlvl8, gzlvl9, gzlvl10, gzlvl11, compH = getval("compH"), /* adjustment for amplifier compression */ pwHs = getval ("pwHs"), /* H1 90 degree pulse at tpwrs */ tpwrs, /* power for pwHs ("H2osinc") pulse */ waltzB1 = getval("waltzB1"), pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ swCa = getval("swCa"), swCO = getval("swCO"), swN = getval("swN"), swTilt, /* This is the sweep width of the tilt vector */ cos_N, cos_CO, cos_Ca, angle_N, angle_CO, angle_Ca; angle_N=0.0; /* LOAD VARIABLES */ getstr("satmode",satmode); getstr("fscuba",fscuba); taua = getval("taua"); taub = getval("taub"); tauc = getval("tauc"); taud = getval("taud"); bigTN = getval("bigTN"); bigTC = getval("bigTC"); BigT1 = getval("BigT1"); tpwr = getval("tpwr"); satpwr = getval("satpwr"); dpwr = getval("dpwr"); sw1 = getval("sw1"); sw2 = getval("sw2"); at = getval("at"); sphase = getval("sphase"); gt1 = getval("gt1"); gt2 = getval("gt2"); gt3 = getval("gt3"); gt4 = getval("gt4"); gt5 = getval("gt5"); gt6 = getval("gt6"); gt7 = getval("gt7"); gt8 = getval("gt8"); gt9 = getval("gt9"); gt10 = getval("gt10"); gt11 = getval("gt11"); gzlvl1 = getval("gzlvl1"); gzlvl2 = getval("gzlvl2"); gzlvl3 = getval("gzlvl3"); gzlvl4 = getval("gzlvl4"); gzlvl5 = getval("gzlvl5"); gzlvl6 = getval("gzlvl6"); gzlvl7 = getval("gzlvl7"); gzlvl8 = getval("gzlvl8"); gzlvl9 = getval("gzlvl9"); gzlvl10 = getval("gzlvl10"); gzlvl11 = getval("gzlvl11"); /* Load variable */ cbpwr = getval("cbpwr"); cbdmf = getval("cbdmf"); cbres = getval("cbres"); tau1 = 0; tau2 = 0; tau3 = 0; cos_N = 0; cos_CO = 0; cos_Ca = 0; kappa = 5.4e-3; getstr("cbdecseq", cbdecseq); /* LOAD PHASE TABLE */ settable(t1,1,phi1); settable(t2,4,phi2); settable(t3,1,phi3); settable(t4,1,phi4); settable(t5,4,phi5); settable(t7,4,phi7); settable(t6,4,rec); /* get calculated pulse lengths of shaped C13 pulses */ pwS1 = c13pulsepw("ca", "co", "square", 90.0); pwS2 = c13pulsepw("co", "ca", "sinc", 90.0); pwS3 = c13pulsepw("ca","co","square",180.0); pwS4 = c13pulsepw("co","ca","sinc",180.0); tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/ tpwrs = (int) (tpwrs); /*power than a square pulse */ widthHd = 2.681*waltzB1/sfrq; /* bandwidth of H1 WALTZ16 decoupling */ pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */ /* CHECK VALIDITY OF PARAMETER RANGES */ if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )) { printf("incorrect dec1 decoupler flags! "); psg_abort(1); } if((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'n')) { printf("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1); } if( satpwr > 6 ) { printf("SATPWR too large !!! "); psg_abort(1); } if( dpwr > 46 ) { printf("don't fry the probe, DPWR too large! "); psg_abort(1); } if( dpwr2 > 47 ) { printf("don't fry the probe, DPWR2 too large! "); psg_abort(1); } if( pw > 200.0e-6 ) { printf("dont fry the probe, pw too high ! "); psg_abort(1); } if( pwN > 200.0e-6 ) { printf("dont fry the probe, pwN too high ! "); psg_abort(1); } if( gt1 > 15e-3 || gt2 > 15e-3 || gt3 > 15e-3 || gt4 > 15e-3 || gt5 > 15e-3 || gt6 > 15e-3 || gt7 > 15e-3 || gt8 > 15e-3 || gt9 > 15e-3 || gt10 > 15.0e-3 || gt11>15.0e-3) { printf("gti values must be < 15e-3\n"); psg_abort(1); } if( dpwr3 > 56) { printf("dpwr3 too high\n"); psg_abort(1); } /* PHASES AND INCREMENTED TIMES */ /* Set up angles and phases */ angle_CO=getval("angle_CO"); cos_CO=cos(PI*angle_CO/180.0); angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0); if ( (angle_CO < 0) || (angle_CO > 90) ) { printf ("angle_CO must be between 0 and 90 degree.\n"); psg_abort(1); } if ( (angle_Ca < 0) || (angle_Ca > 90) ) { printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); } if ( 1.0 < (cos_CO*cos_CO + cos_Ca*cos_Ca) ) { printf ("Impossible angles.\n"); psg_abort(1); } else { cos_N=sqrt(1.0- (cos_CO*cos_CO + cos_Ca*cos_Ca)); angle_N = 180.0*acos(cos_N)/PI; } swTilt=swCO*cos_CO + swCa*cos_Ca + swN*cos_N; if (ix ==1) { printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n"); printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt); printf ("Angle_CO:\t%6.2f\n", angle_CO); printf ("Angle_Ca:\t%6.2f\n", angle_Ca); printf ("Angle_N :\t%6.2f\n", angle_N ); } /* Set up hyper complex */ /* sw1 is used as symbolic index */ if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); } if (ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if (t1_counter % 2) { tsadd(t1,2,4); tsadd(t6,2,4); } if (phase1 == 1) { ;} /* CC */ else if (phase1 == 2) { tsadd(t7,1,4);} /* SC */ else if (phase1 == 3) { tsadd(t4,3,4); } /* CS */ else if (phase1 == 4) { tsadd(t7,1,4); tsadd(t4,3,4); } /* SS */ else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); } if (phase2 == 2) { tsadd(t3,2,4); icosel = +1; } /* N */ else icosel = -1; tau1 = 1.0*t1_counter*cos_CO/swTilt; tau2 = 1.0*t1_counter*cos_Ca/swTilt; tau3 = 1.0*t1_counter*cos_N/swTilt; tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0; /* CHECK VALIDITY OF PARAMETER RANGES */ if (bigTN - 0.5*ni*(cos_N/swTilt) + pwS3 < 0.2e-6) { printf(" ni is too big. Make ni equal to %d or less.\n", ((int)((bigTN + pwS3)*2.0*swTilt/cos_N))); psg_abort(1);} if (bigTC - 0.5*ni*(cos_Ca/swTilt) - pwS4 - pwS3/2 - WFG3_START_DELAY - WFG3_STOP_DELAY -3*POWER_DELAY - PRG_START_DELAY - PRG_STOP_DELAY - 4.0e-6 < 0.2e-6) { printf(" ni is too big for Ca. Make ni equal to %d or less.\n", (int) ((bigTC - pwS4 - pwS3/2 - WFG3_START_DELAY - WFG3_STOP_DELAY - 3*POWER_DELAY - PRG_START_DELAY - PRG_STOP_DELAY -4.0e-6 )/(0.5*cos_Ca/swTilt)) ); psg_abort(1); } /* BEGIN ACTUAL PULSE SEQUENCE */ status(A); obspower(satpwr); /* Set transmitter power for 1H presaturation */ obspwrf(4095.0); decpower(pwClvl); /* Set Dec1 power for hard 13C pulses */ decpwrf(4095.0); dec2power(pwNlvl); /* Set Dec2 power for hard 15N pulses */ dec2pwrf(4095.0); set_c13offset("ca"); /* Presaturation Period */ if (satmode[0] == 'y') { delay(2.0e-5); rgpulse(d1,zero,2.0e-6,2.0e-6); obspower(tpwr); /* Set transmitter power for hard 1H pulses */ delay(2.0e-5); if(fscuba[0] == 'y') { delay(2.2e-2); rgpulse(pw,zero,2.0e-6,0.0); rgpulse(2*pw,one,2.0e-6,0.0); rgpulse(pw,zero,2.0e-6,0.0); delay(2.2e-2); } } else { delay(d1); } obspower(tpwr); /* Set transmitter power for hard 1H pulses */ txphase(three); dec2phase(zero); delay(1.0e-5); /* Begin Pulses */ status(B); rcvroff(); shiftedpulse("sinc", pwHs, 90.0, 0.0, three, 2.0e-6, 2.0e-6); txphase(zero); /* xxxxxxxxxxxxxxxxxxxxxx 1HN to 15N TRANSFER xxxxxxxxxxxxxxxxxx */ rgpulse(pw,zero,0.0,0.0); /* 90 deg 1H pulse */ delay(0.2e-6); zgradpulse(gzlvl1, gt1); delay(2.0e-6); delay(taua - gt1 - 2.2e-6); /* taua <= 1/4JNH */ sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0); txphase(one); dec2phase(zero); decphase(zero); delay(taua - gt1 - 200.2e-6 - 2.0e-6); delay(0.2e-6); zgradpulse(gzlvl1, gt1); delay(200.0e-6); /* xxxxxxxxxxxxxxxxxxxxxx 15N to 13CA TRANSFER xxxxxxxxxxxxxxxxxx */ rgpulse(pw,one,2.0e-6,0.0); delay(0.2e-6); zgradpulse(gzlvl2, gt2); delay(200.0e-6); dec2rgpulse(pwN,zero,0.0,0.0); delay(kappa - POWER_DELAY - PWRF_DELAY - pwHd - 4.0e-6 - PRG_START_DELAY); /* delays for h1waltzon subtracted */ h1waltzon("WALTZ16", widthHd, 0.0); decphase(zero); dec2phase(zero); delay(tauc - kappa - WFG3_START_DELAY ); dec2rgpulse(2*pwN,zero,0.0,0.0); c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0); dec2phase(zero); delay(tauc - pwS3); dec2rgpulse(pwN,zero,0.0,0.0); h1waltzoff("WALTZ16", widthHd, 0.0); decphase(zero); delay(0.2e-6); zgradpulse(gzlvl3, gt3); delay(200.0e-6); /* xxxxxxxxxxxxxxxxxxxxx 13CA to 13CO TRANSFER xxxxxxxxxxxxxxxxxxxxxxx */ c13pulse("ca", "co", "square", 90.0, zero, 0.0, 0.0); decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(taud - 2*POWER_DELAY - PRG_START_DELAY - PRG_STOP_DELAY - 0.5*10.933*pwC); decoff(); decprgoff(); decpower(pwClvl); /* CHECK if this freq jump is needed */ set_c13offset("co"); /* change Dec1 carrier to Co */ decrgpulse(pwC*158.0/90.0, zero, 0.0, 0.0); decrgpulse(pwC*171.2/90.0, two, 0.0, 0.0); decrgpulse(pwC*342.8/90.0, zero, 0.0, 0.0); /* Shaka 6 composite */ decrgpulse(pwC*145.5/90.0, two, 0.0, 0.0); decrgpulse(pwC*81.2/90.0, zero, 0.0, 0.0); decrgpulse(pwC*85.3/90.0, two, 0.0, 0.0); set_c13offset("ca"); /* change Dec1 carrier to Co */ decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(taud - 2*POWER_DELAY - PRG_STOP_DELAY - PRG_START_DELAY - 0.5*10.933*pwC); decoff(); decprgoff(); decpower(pwClvl); c13pulse("ca", "co", "square", 90.0, one, 0.0, 0.0); set_c13offset("co"); /* change Dec1 carrier to Co */ delay(2.0e-7); zgradpulse(gzlvl4, gt4); delay(100.0e-6); /* xxxxxxxxxxxxxxxx 13CO CHEMICAL SHIFT EVOLUTION xxxxxxxxxxxxxx */ c13pulse("co", "ca", "sinc", 90.0, t7, 0.0, 0.0); if ((ni>1.0) && (tau1>0.0)) { if (tau1-2.0*pwS2/PI-pwN-WFG3_START_DELAY-POWER_DELAY-2.0e-6 > 0.0) { delay(tau1-2.0*pwS2/PI-pwN-WFG3_START_DELAY-POWER_DELAY-2.0e-6); sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); initval(1.0,v3); decstepsize(sphase); dcplrphase(v3); delay(tau1-2.0*pwS2/PI-SAPS_DELAY-pwN-WFG3_STOP_DELAY-POWER_DELAY-2.0e-6); } else { delay(2.0*tau1); delay(10.0e-6); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); delay (10.0e-6); } } else { c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); } c13pulse("co", "ca", "sinc", 90.0, zero, 4.0e-6, 0.0); dcplrphase(zero); set_c13offset("ca"); /* set carrier to Ca */ decphase(t4); delay(2.0e-7); zgradpulse(gzlvl9, gt9); delay(100.0e-6); /* xxxxxxxxxxxxxx 13CO to 13CA TRANSFER and 13CA EVOLUTION xxxxxxxxxxxxxxxx */ c13pulse("ca", "co", "square", 90.0, t4, 2.0e-6, 0.0); decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(bigTC - tau2 - 3*POWER_DELAY - 4.0e-6 - WFG3_START_DELAY - pwS4 - WFG3_STOP_DELAY - PRG_START_DELAY - PRG_STOP_DELAY - pwS3/2 - 4.0e-6); decoff(); decprgoff(); decpower(pwClvl); c13pulse("co", "ca", "sinc", 180.0, zero, 4.0e-6, 0.0); decphase(t5); c13pulse("ca", "co", "square", 180.0, t5, 4.0e-6, 0.0); decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(bigTC -3*POWER_DELAY - 6.0e-6 -pwS3/2 - 2*pwN - WFG_START_DELAY- pwS4- WFG_STOP_DELAY - PRG_START_DELAY - PRG_STOP_DELAY - pwS1/2); dec2rgpulse(2*pwN,zero,0.0,0.0); delay(tau2); decoff(); decprgoff(); decpower(pwClvl); c13pulse("co", "ca", "sinc", 180.0, zero, 4.0e-6, 0.0); decphase(one); c13pulse("ca", "co", "square", 90.0, one, 2.0e-6, 0.0); txphase(zero); delay(2.0e-7); zgradpulse(gzlvl11, gt11); delay(100.0e-6); /* Constant 15N period */ h1waltzon("WALTZ16", widthHd, 0.0); dec2rgpulse(pwN,t1,2.0e-6,0.0); dec2phase(t2); delay(bigTN - tau3 + pwS3); dec2rgpulse(2*pwN,t2,0.0,0.0); c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0); dec2phase(t3); txphase(zero); if (tau3 > (kappa + PRG_STOP_DELAY + pwHd + 2.0e-6)) { delay(bigTN - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY - 2.0e-6); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); delay(tau3 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6 - POWER_DELAY - PWRF_DELAY); h1waltzoff("WALTZ16", widthHd, 0.0); delay(kappa - gt5 - 2.0*GRADIENT_DELAY - 1.0e-4); zgradpulse(gzlvl5, gt5); delay(1.0e-4); } else if (tau3 > (kappa - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY - 2.0e-6)) { delay(bigTN + tau3 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6 - POWER_DELAY - PWRF_DELAY); h1waltzoff("WALTZ16", widthHd, 0.0); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); delay(kappa - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY - 2.0e-6 - gt5 - 2.0*GRADIENT_DELAY - 1.0e-4); zgradpulse(gzlvl5, gt5); delay(1.0e-4); } else if (tau3 > gt5 + 2.0*GRADIENT_DELAY + 1.0e-4) { delay(bigTN + tau3 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6 - POWER_DELAY - PWRF_DELAY); h1waltzoff("WALTZ16", widthHd, 0.0); delay(kappa - tau3 - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY - 2.0e-6); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); delay(tau3 - gt5 - 2.0*GRADIENT_DELAY - 1.0e-4); zgradpulse(gzlvl5, gt5); delay(1.0e-4); } else { delay(bigTN + tau3 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6 - POWER_DELAY - PWRF_DELAY); h1waltzoff("WALTZ16", widthHd, 0.0); delay(kappa - tau3 - pwS4 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY - 2.0e-6 - gt5 - 2.0*GRADIENT_DELAY - 1.0e-4); zgradpulse(gzlvl5, gt5); /* 2.0*GRADIENT_DELAY */ delay(1.0e-4); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); delay(tau3); } sim3pulse(pw,0.0,pwN,zero,zero,t3,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl6, gt6); delay(2.0e-6); dec2phase(zero); delay(taub - gt6 - 2.2e-6); sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl6, gt6); delay(200.0e-6); delay(taub - gt6 - 200.2e-6); txphase(one); dec2phase(one); sim3pulse(pw,0.0,pwN,one,zero,one,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl7, gt7); delay(2.0e-6); txphase(zero); dec2phase(zero); delay(taub - gt7 - 2.2e-6); sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl7, gt7); delay(200.0e-6); delay(taub - gt7 - 200.2e-6); rgpulse(pw, zero, 0.0, 0.0); delay(gt8 + 1.0e-4 + 50.2e-6 - 0.3*pw + 2.0*GRADIENT_DELAY + POWER_DELAY); rgpulse(2*pw,zero,0.0,0.0); dec2power(dpwr2); decpower(dpwr); zgradpulse(icosel*gzlvl8, gt8); delay(50.2e-6); /* rcvron(); */ /* Turn on receiver to warm up before acq */ /* BEGIN ACQUISITION */ status(C); setreceiver(t6); }
void pulsesequence() { char satflg[MAXSTR], stCshape[MAXSTR]; /* sech/tanh pulses from shapelib */ int icosel, t1_counter; double tau1, tau2, tau3, swTilt, cos_hm1, cos_cm1, cos_cm2, sw1 = getval("sw1"), sw_hm1 = getval("sw_hm1"), sw_cm1 = getval("sw_cm1"), sw_cm2 = getval("sw_cm2"), angle_hm1 = getval("angle_hm1"), angle_cm1 = getval("angle_cm1"), angle_cm2, pwHs = getval("pwHs"), pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ compC = getval("compC"), /* adjustment for C13 amplifier compression */ rf0, /* maximum fine power when using pwC pulses */ rfst = 0.0, /* fine power for the stCshape pulse, initialised */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ lambda = getval("lambda"), /* J delay optimized for CH3 */ tauCH = 1/(4.0*getval("jch")), /* 1/4J J delay */ gstab = getval("gstab"), gt0 = getval("gt0"), gzlvl0 = getval("gzlvl0"), gt1 = getval("gt1"), gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gt3 = getval("gt3"), gzlvl3 = getval("gzlvl3"), gt4 = getval("gt4"), gzlvl4 = getval("gzlvl4"), gt5 = getval("gt5"), gzlvl5 = getval("gzlvl5"), gt6 = getval("gt6"), gzlvl6 = getval("gzlvl6"); getstr("satflg",satflg); pwN=pwN*1.0; cos_cm2=0.0; angle_cm2=0.0; /* LOAD PHASE TABLE */ settable(t1,1,phi1); settable(t3,2,phi3); settable(t9,8,phi9); settable(t10,1,phi10); settable(t11,4,rec); /* INITIALIZE VARIABLES */ /* 30 ppm sech pulse */ rf0 = 4095.0; rfst = (compC*4095.0*pwC*4000.0*sqrt((4.5*sfrq/600.0+3.85)/0.41)); rfst = (int) (rfst + 0.5); strcpy(stCshape, "stC30"); /* CHECK VALIDITY OF PARAMETER RANGES */ if((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'y' )) { text_error("incorrect dec2 decoupler flags! Should be 'nnn' "); psg_abort(1); } if((dm[A] == 'y' || dm[B] == 'y')) { text_error("incorrect dec decoupler flags! Should be 'nny' "); psg_abort(1); } if( (dpwr > 52) && (dm[C]=='y')) { text_error("don't fry the probe, DPWR too large! "); psg_abort(1); } /* Phases and delays related to PR-NMR */ /* sw1 is used as symbolic index */ if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); } if (angle_hm1 < 0 || angle_cm1 < 0 || angle_hm1 > 90 || angle_cm1 > 90 ) { printf("angles must be set between 0 and 90 degree.\n"); psg_abort(1); } cos_hm1 = cos (PI*angle_hm1/180); cos_cm1 = cos (PI*angle_cm1/180); if ( (cos_hm1*cos_hm1 + cos_cm1*cos_cm1) > 1.0) { printf ("Impossible angle combinations.\n"); psg_abort(1); } else { cos_cm2 = sqrt(1 - (cos_hm1*cos_hm1 + cos_cm1*cos_cm1) ); angle_cm2 = acos(cos_cm2)*180/PI; } if (ix == 1) d2_init = d2; t1_counter = (int)((d2-d2_init)*sw1 + 0.5); swTilt = sw_hm1*cos_hm1 + sw_cm1*cos_cm1 + sw_cm2*cos_cm2; if (phase1 == 1) {; } /* C+/- */ else if (phase1 == 2) { tsadd (t1, 1, 4); } /* S+/- */ icosel=1; if ( (phase2 == 1) || (phase2 == 3) ) { tsadd(t10,2,4); icosel = 1; } else { icosel = -1; } if (t1_counter % 2) { tsadd(t1,2,4); tsadd(t11,2,4); } /* PZ TPPI */ tau1 = 1.0*t1_counter*cos_hm1/swTilt; tau2 = 1.0*t1_counter*cos_cm1/swTilt; tau3 = 1.0*t1_counter*cos_cm2/swTilt; tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0; if (ix ==1 ) { printf ("Current Spectral Width:\t\t%5.2f\n", swTilt); printf ("Angle_hm1: %5.2f \n", angle_hm1); printf ("Angle_cm1: %5.2f \n", angle_cm1); printf ("Angle_cm2: %5.2f \n", angle_cm2); printf ("\n\n\n\n\n"); } /* BEGIN PULSE SEQUENCE */ status(A); delay(d1); rcvroff(); txphase(zero); obspower(tpwr); decphase(zero); decpower(pwClvl); decpwrf(rf0); dec2phase(zero); dec2power(pwNlvl); decoffset(dof); obsoffset(satfrq); if (satflg[A] == 'y') { obspower(satpwr); rgpulse(satdly, zero, 0.0, 0.0); obspower(tpwr); } if (satflg[A] == 'y') { shiftedpulse("sinc", pwHs, 90.0, 0.0, zero, 2.0e-6, 2.0e-6); } decrgpulse(pwC, zero, 2.0e-6, 2.0e-6); /*destroy C13 magnetization*/ zgradpulse(gzlvl0, gt0); delay(gstab); if (satflg[A] == 'y') { shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 2.0e-6); } decrgpulse(pwC, one, 2.0e-6, 2.0e-6); zgradpulse(0.7*gzlvl0, gt0); txphase(t1); obsoffset(tof); delay(gstab); status(B); rgpulse(pw, t1, 2.0e-6,2.0e-6); /* 1H pulse excitation */ if (tau1 > pwC) { delay(tau1 - pwC); decrgpulse(2.0*pwC, zero, 0.0, 0.0); delay(tau1 - pwC); } else { delay(2.0*tau1); } zgradpulse(gzlvl3, gt3); delay(tauCH - gt3 - 4.0e-6); simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6); delay(tauCH - gt3 - gstab -4.0e-6); zgradpulse(gzlvl3, gt3); txphase(one); delay(gstab); rgpulse(pw, one, 2.0e-6, 2.0e-6); zgradpulse(gzlvl4, gt4); obsoffset(satfrq); decphase(t3); delay(gstab); decrgpulse(pwC, t3, 4.0e-6, 2.0e-6); /*================== Carbon evolution ===============*/ txphase(zero); decphase(zero); if ((phase2 ==1) || (phase2 ==2)) { delay(tau2 + tau3); } else { delay(tau3); } rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6); if ((phase2 == 1) || (phase2 ==2)) { delay(tau2 + tau3); } else { delay(tau3); } zgradpulse(-1.0*gzlvl1, gt1/2); decphase(t9); delay(gstab - 2.0*GRADIENT_DELAY); decrgpulse(2.0*pwC, t9, 2.0e-6, 2.0e-6); if ((phase2 == 3) || (phase2 ==4)) { delay(tau2); } rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6); if ((phase2 == 3) || (phase2 ==4)) { delay(tau2); } zgradpulse(gzlvl1, gt1/2); decphase(t10); delay(gstab -2.0*GRADIENT_DELAY ); /*================== End of Carbon evolution ===============*/ simpulse(pw, pwC, zero, t10, 2.0e-6, 2.0e-6); decphase(zero); zgradpulse(gzlvl5, gt5); delay(lambda - 1.5*pwC - gt5 - 4.0e-6); simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6); delay(lambda - 1.5*pwC - gt5 - gstab -4.0e-6); zgradpulse(gzlvl5, gt5); txphase(one); decphase(one); delay(gstab); simpulse(pw, pwC, one, one, 2.0e-6, 2.0e-6); txphase(zero); decphase(zero); zgradpulse(gzlvl6, gt6); delay(tauCH - 1.5*pwC - gt6 -4.0e-6); simpulse(2.0*pw, 2.0*pwC, zero, zero, 2.0e-6, 2.0e-6); delay(tauCH - pwC - 0.5*pw - gt6 -gstab -4.0e-6); zgradpulse(gzlvl6, gt6); delay(gstab); rgpulse(pw, zero, 2.0e-6, 2.0e-6); delay((gt1/4.0) + gstab -2.0e-6 - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY); rgpulse(2.0*pw, zero, 2.0e-6, 2.0e-6); decpower(dpwr); /* POWER_DELAY */ zgradpulse(icosel*gzlvl2, gt1/4.0); /* 2.0*GRADIENT_DELAY */ delay(gstab); status(C); setreceiver(t11); }
pulsesequence() { /* DECLARE AND LOAD VARIABLES; parameters used in the last half of the */ /* sequence are declared and initialized as 0.0 in bionmr.h, and */ /* reinitialized below */ char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */ f2180[MAXSTR], /* Flag to start t2 @ halfdwell */ COrefoc[MAXSTR], TROSY[MAXSTR]; /* do TROSY on N15 and H1 */ int t1_counter, /* used for states tppi in t1 */ t2_counter, /* used for states tppi in t2 */ ni2 = getval("ni2"); double d2_init=0.0, /* used for states tppi in t1 */ d3_init=0.0, /* used for states tppi in t2 */ tau1, /* t1 delay */ timeTN = getval("timeTN"), /* constant time for 15N evolution */ timeNCA = getval("timeNCA"), timeC = getval("timeC"), lambda = 1.0/(4.0*getval("JNH")), pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ pwS1, /* length of square 90 on Ca */ phshift, /* phase shift induced on Ca by 180 on CO in middle of t1 */ pwS2, /* length of 180 on CO */ pwS = getval("pwS"), /* used to change 180 on CO in t1 for 1D calibrations */ pwZ, /* the largest of pwS2 and 2.0*pwN */ pwZ1, /* the largest of pwS2 and 2.0*pwN for 1D experiments */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ sw1 = getval("sw1"), sw2 = getval("sw2"), gt0 = getval("gt0"), /* other gradients */ gt3 = getval("gt3"), gzlvl0 = getval("gzlvl0"), gzlvl3 = getval("gzlvl3"); getstr("f1180",f1180); getstr("f2180",f2180); getstr("COrefoc",COrefoc); getstr("TROSY",TROSY); /* LOAD PHASE TABLE */ settable(t3,2,phi3); settable(t4,1,phx); settable(t5,4,phi5); if (TROSY[A]=='y') {settable(t8,1,phy); settable(t9,1,phx); settable(t10,1,phy); settable(t11,1,phx); settable(t12,4,recT);} else {settable(t8,1,phx); settable(t9,8,phi9); settable(t10,1,phx); settable(t11,1,phy); settable(t12,4,rec);} /* INITIALIZE VARIABLES */ kappa = 5.4e-3; pwHs = 1.7e-3*500.0/sfrq; /* length of H2O flipback, 1.7ms at 500 MHz*/ widthHd = 34.0; /* bandwidth of H1 WALTZ16 decoupling, 7.3 kHz at 600 MHz */ pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */ /* get calculated pulse lengths of shaped C13 pulses */ pwS1 = c13pulsepw("co", "ca", "sinc", 90.0); pwS2 = c13pulsepw("ca", "co", "square", 180.0); /* get calculated pulse lengths of shaped C13 pulses pwS1 = c13pulsepw("ca", "co", "square", 90.0); pwS2 = c13pulsepw("co", "ca", "sinc", 180.0); */ /* the 180 pulse on CO at the middle of t1 */ if ((ni2 > 0.0) && (ni == 1.0)) ni = 0.0; if (pwS2 > 2.0*pwN) pwZ = pwS2; else pwZ = 2.0*pwN; if ((pwS==0.0) && (pwS2>2.0*pwN)) pwZ1=pwS2-2.0*pwN; else pwZ1=0.0; if ( ni > 1 ) pwS = 180.0; if ( pwS > 0 ) phshift = 130.0; else phshift = 130.0; /* CHECK VALIDITY OF PARAMETER RANGES */ if ( 0.5*ni2*1/(sw2) > timeTN - WFG3_START_DELAY) { printf(" ni2 is too big. Make ni2 equal to %d or less.\n", ((int)((timeTN - WFG3_START_DELAY)*2.0*sw2))); psg_abort(1);} if ( dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ) { printf("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1);} if ( dm2[A] == 'y' || dm2[B] == 'y' ) { printf("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1);} if ( dm3[A] == 'y' || dm3[C] == 'y' ) { printf("incorrect dec3 decoupler flags! Should be 'nyn' or 'nnn' "); psg_abort(1);} if ( dpwr2 > 46 ) { printf("dpwr2 too large! recheck value "); psg_abort(1);} if ( pw > 20.0e-6 ) { printf(" pw too long ! recheck value "); psg_abort(1);} if ( pwN > 100.0e-6 ) { printf(" pwN too long! recheck value "); psg_abort(1);} if ( TROSY[A]=='y' && dm2[C] == 'y') { text_error("Choose either TROSY='n' or dm2='n' ! "); psg_abort(1);} /* PHASES AND INCREMENTED TIMES */ /* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */ if (phase1 == 2) tsadd(t3,1,4); if (TROSY[A]=='y') { if (phase2 == 2) icosel = +1; else {tsadd(t4,2,4); tsadd(t10,2,4); icosel = -1;} } else { if (phase2 == 2) {tsadd(t10,2,4); icosel = +1;} else icosel = -1; } /* Set up f1180 */ tau1 = d2; if((f1180[A] == 'y') && (ni > 1.0)) { tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; } tau1 = tau1/2.0; /* Set up f2180 */ tau2 = d3; if((f2180[A] == 'y') && (ni2 > 1.0)) { tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; } tau2 = tau2/2.0; /* Calculate modifications to phases for States-TPPI acquisition */ if( ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if(t1_counter % 2) { tsadd(t3,2,4); tsadd(t12,2,4); } if( ix == 1) d3_init = d3; t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 ); if(t2_counter % 2) { tsadd(t8,2,4); tsadd(t12,2,4); } /* BEGIN PULSE SEQUENCE */ status(A); delay(d1); if (dm3[B]=='y') lk_hold(); rcvroff(); set_c13offset("co"); obsoffset(tof); obspower(tpwr); obspwrf(4095.0); decpower(pwClvl); decpwrf(4095.0); dec2power(pwNlvl); txphase(zero); delay(1.0e-5); dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/ decrgpulse(pwC, zero, 0.0, 0.0); zgradpulse(gzlvl0, 0.5e-3); delay(1.0e-4); dec2rgpulse(pwN, one, 0.0, 0.0); decrgpulse(pwC, zero, 0.0, 0.0); zgradpulse(0.7*gzlvl0, 0.5e-3); delay(5.0e-4); rgpulse(pw,zero,0.0,0.0); /* 1H pulse excitation */ dec2phase(zero); zgradpulse(gzlvl0, gt0); delay(lambda - gt0); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); txphase(one); zgradpulse(gzlvl0, gt0); delay(lambda - gt0); rgpulse(pw, one, 0.0, 0.0); if (TROSY[A]=='y') {txphase(two); shiftedpulse("sinc", pwHs, 90.0, 0.0, two, 2.0e-6, 0.0); zgradpulse(gzlvl3, gt3); delay(2.0e-4); dec2rgpulse(pwN, zero, 0.0, 0.0); delay(0.5*kappa - 2.0*pw); rgpulse(2.0*pw, two, 0.0, 0.0); decphase(zero); dec2phase(zero); delay(timeTN - 0.5*kappa - WFG3_START_DELAY); } else {txphase(zero); shiftedpulse("sinc", pwHs, 90.0, 0.0, zero, 2.0e-6, 0.0); zgradpulse(gzlvl3, gt3); delay(2.0e-4); dec2rgpulse(pwN, zero, 0.0, 0.0); delay(kappa - POWER_DELAY - PWRF_DELAY - pwHd - 4.0e-6 - PRG_START_DELAY); /* delays for h1waltzon subtracted */ h1waltzon("WALTZ16", widthHd, 0.0); decphase(zero); dec2phase(zero); delay(timeTN - kappa - WFG3_START_DELAY); } c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); /* pwS2 */ delay(timeNCA - timeTN - timeC); dec2rgpulse(2.0*pwN,zero,0.0,0.0); c13pulse("ca", "co", "sinc", 180.0, zero, 0.0, 0.0); decphase(zero); delay(timeNCA - timeC + 1.3*pwN); c13pulse("co", "ca", "sinc", 90.0, zero, 0.0, 0.0); /* pwS1 */ delay(timeC); c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); /* pwS2 */ delay(timeC); c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6); c13pulse("co", "ca", "sinc", 90.0, one, 0.0, 0.0); /* pwS1 */ dec2rgpulse(pwN, zero, 0.0, 0.0); if (TROSY[A]=='n') h1waltzoff("WALTZ16", widthHd, 0.0); zgradpulse(gzlvl3, gt3); delay(2.0e-4); if(dm3[B] == 'y') /*optional 2H decoupling on */ {dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0); dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3);} h1waltzon("WALTZ16", widthHd, 0.0); /* xxxxxxxxxxxxxxxxxxxxxx 13Ca EVOLUTION xxxxxxxxxxxxxxxxxx */ set_c13offset("ca"); c13pulse("ca", "co", "square", 90.0, t3, 2.0e-6, 0.0); /* pwS1 */ decphase(zero); if ((ni>1.0) && (tau1>0.0)) /* total 13C evolution equals d2 exactly */ { /* 2.0*pwS1/PI compensates for evolution at 64% rate during 90 */ if (tau1 - 2.0*pwS1/PI - WFG3_START_DELAY - 0.5*pwZ - 2.0e-6 - 2.0*PWRF_DELAY - 2.0*POWER_DELAY > 0.0) { delay(tau1 - 2.0*pwS1/PI - WFG3_START_DELAY - 0.5*pwZ - 2.0e-6 - 2.0*PWRF_DELAY - 2.0*POWER_DELAY); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0); initval(phshift, v3); decstepsize(1.0); dcplrphase(v3); delay(tau1 - 2.0*pwS1/PI - SAPS_DELAY - 0.5*pwZ - WFG_START_DELAY - 2.0e-6 - 2.0*PWRF_DELAY - 2.0*POWER_DELAY); } else { initval(180.0, v3); decstepsize(1.0); dcplrphase(v3); delay(2.0*tau1 - 4.0*pwS1/PI - SAPS_DELAY - WFG_START_DELAY - 2.0e-6 - PWRF_DELAY - POWER_DELAY); } /* delay(tau1); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0); delay(tau1); c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0);*/ } else if (ni==1.0) { delay(10.0e-6 + SAPS_DELAY + 0.5*pwZ1 + WFG_START_DELAY); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, pwS, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); initval(phshift, v3); decstepsize(1.0); dcplrphase(v3); delay(10.0e-6 + WFG3_START_DELAY + 0.5*pwZ1); } else { delay(10.0e-6); c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0); delay(10.0e-6); /* delay(tau1); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0); delay(tau1); c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN,zero, zero, zero, 2.0e-6, 0.0); */ } decphase(t5); c13pulse("ca", "co", "square", 90.0, t5, 2.0e-6, 0.0); /* pwS1 */ h1waltzoff("WALTZ16", widthHd, 0.0); if(dm3[B] == 'y') /*optional 2H decoupling off */ {dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank();} set_c13offset("co"); /* xxxxxxxxxxxxxxxxxxxx N15 EVOLUTION & SE TRAIN xxxxxxxxxxxxxxxxxxxxxxx */ ihn_evol_se_train("co", "ca"); /* common part of sequence in bionmr.h */ if (dm3[B] == 'y') lk_sample(); }
pulsesequence() { char sel_flg[MAXSTR], autocal[MAXSTR], glyshp[MAXSTR]; int icosel, t1_counter, ni = getval("ni"); double d2_init=0.0, tau1, tau2, tau3, glypwr,glypwrf, /* Power levels for Cgly selective 90 */ pwgly, /* Pulse width for Cgly selective 90 */ waltzB1 = getval("waltzB1"), /* 1H decoupling strength (in Hz) */ timeTN = getval("timeTN"), /* constant time for 15N evolution */ tauCaCb = getval("tauCaCb"), tauNCa = getval("tauNCa"), tauNCo = getval("tauNCo"), tauCaCo = getval("tauCaCo"), compH = getval("compH"), /* adjustment for H1 amplifier compression */ tpwrs, /* power for the pwHs ("H2Osinc") pulse */ bw,ppm, pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ compC = getval("compC"), /* amplifier compression for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ dpwr2 = getval("dpwr2"), /* power for N15 decoupling */ pwCa90, /* length of square 90 on Ca */ pwCa180, pwCab90, pwCab180, phshift, /* phase shift induced on Ca by 180 on CO in middle of t1 */ pwCO180, /* length of 180 on CO */ pwS = getval("pwS"), /* used to change 180 on CO in t1 for 1D calibrations */ pwZ, /* the largest of pwCO180 and 2.0*pwN */ pwZ1, /* the largest of pwCO180 and 2.0*pwN for 1D experiments */ sw1 = getval("sw1"), swCb = getval("swCb"), swCa = getval("swCa"), swN = getval("swN"), swTilt, /* This is the sweep width of the tilt vector */ cos_N, cos_Ca, cos_Cb, angle_N, angle_Ca, angle_Cb, /* angle_N is calculated automatically */ gstab = getval("gstab"), gt0 = getval("gt0"), gzlvl0 = getval("gzlvl0"), gt1 = getval("gt1"), gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gt3 = getval("gt3"), gzlvl3 = getval("gzlvl3"), gt4 = getval("gt4"), gzlvl4 = getval("gzlvl4"), gt5 = getval("gt5"), gzlvl5 = getval("gzlvl5"), gt6 = getval("gt6"), gzlvl6 = getval("gzlvl6"), gt7 = getval("gt7"), gzlvl7 = getval("gzlvl7"), gt10= getval("gt10"), gzlvl10= getval("gzlvl10"), gt11= getval("gt11"), gzlvl11= getval("gzlvl11"), gt12= getval("gt12"), gzlvl12= getval("gzlvl12"); angle_N = 0; glypwr = getval("glypwr"); pwgly = getval("pwgly"); tau1 = 0; tau2 = 0; tau3 = 0; cos_N = 0; cos_Cb = 0; cos_Ca = 0; getstr("autocal", autocal); getstr("glyshp", glyshp); getstr("sel_flg",sel_flg); pwHs = getval("pwHs"); /* H1 90 degree pulse length at tpwrs */ /* LOAD PHASE TABLE */ settable(t2,1,phy); settable(t3,2,phi3); settable(t4,1,phx); settable(t5,4,phi5); settable(t8,1,phy); settable(t9,8,phi9); settable(t10,1,phx); settable(t11,1,phy); settable(t12,4,rec); /* INITIALIZE VARIABLES */ kappa = 5.4e-3; lambda = 2.4e-3; /* selective H20 one-lobe sinc pulse */ tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/ tpwrs = (int) (tpwrs); /*power than a square pulse */ pwHs = 1.7e-3*500.0/sfrq; widthHd = 2.861*(waltzB1/sfrq); /* bandwidth of H1 WALTZ16 decoupling in ppm */ pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */ /* get calculated pulse lengths of shaped C13 pulses */ pwCa90 = c13pulsepw("ca", "co", "square", 90.0); pwCa180 = c13pulsepw("ca", "co", "square", 180.0); pwCO180 = c13pulsepw("co", "cab", "sinc", 180.0); pwCab90 = c13pulsepw("cab","co", "square", 90.0); pwCab180= c13pulsepw("cab","co", "square", 180.0); /* the 180 pulse on CO at the middle of t1 */ if (pwCO180 > 2.0*pwN) pwZ = pwCO180; else pwZ = 2.0*pwN; if ((pwS==0.0) && (pwCO180>2.0*pwN)) pwZ1=pwCO180-2.0*pwN; else pwZ1=0.0; if ( ni > 1 ) pwS = 180.0; if ( pwS > 0 ) phshift = 320.0; else phshift = 0.0; /* CHECK VALIDITY OF PARAMETER RANGES */ if ( dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ) { printf("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1);} if ( dm2[A] == 'y' || dm2[B] == 'y' ) { printf("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1);} if ( dm3[A] == 'y' || dm3[C] == 'y' ) { printf("incorrect dec3 decoupler flags! Should be 'nyn' or 'nnn' "); psg_abort(1);} if ( dpwr2 > 46 ) { printf("dpwr2 too large! recheck value "); psg_abort(1);} if ( pw > 20.0e-6 ) { printf(" pw too long ! recheck value "); psg_abort(1);} if ( pwN > 100.0e-6 ) { printf(" pwN too long! recheck value "); psg_abort(1);} /* PHASES AND INCREMENTED TIMES */ /* Set up angles and phases */ angle_Cb=getval("angle_Cb"); cos_Cb=cos(PI*angle_Cb/180.0); angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0); if ( (angle_Cb < 0) || (angle_Cb > 90) ) { printf ("angle_Cb must be between 0 and 90 degree.\n"); psg_abort(1); } if ( (angle_Ca < 0) || (angle_Ca > 90) ) { printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); } if ( 1.0 < (cos_Cb*cos_Cb + cos_Ca*cos_Ca) ) { printf ("Impossible angles.\n"); psg_abort(1); } else { cos_N=sqrt(1.0- (cos_Cb*cos_Cb + cos_Ca*cos_Ca)); angle_N = 180.0*acos(cos_N)/PI; } swTilt=swCb*cos_Cb + swCa*cos_Ca + swN*cos_N; if (ix ==1) { printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n"); printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt); printf ("Angle_Cb:\t%6.2f\n", angle_Cb); printf ("Angle_Ca:\t%6.2f\n", angle_Ca); printf ("Angle_N :\t%6.2f\n", angle_N ); } /* Set up hyper complex */ /* sw1 is used as symbolic index */ if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); } if (ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if (t1_counter % 2) { tsadd(t8,2,4); tsadd(t12,2,4); } if (phase1 == 1) { ;} /* CC */ else if (phase1 == 2) { tsadd(t3,3,4); tsadd(t2,3,4);} /* SC */ else if (phase1 == 3) { tsadd(t5,1,4); } /* CS */ else if (phase1 == 4) { tsadd(t3,3,4); tsadd(t2,3,4); tsadd(t5,1,4);} /* SS */ else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); } if (phase2 == 2) { tsadd(t10,2,4); icosel = +1; } /* N */ else icosel = -1; tau1 = 1.0*t1_counter*cos_Cb/swTilt; tau2 = 1.0*t1_counter*cos_Ca/swTilt; tau3 = 1.0*t1_counter*cos_N/swTilt; tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0; /* CHECK VALIDITY OF PARAMETER RANGES */ if (0.5*ni*(cos_N/swTilt) > timeTN - WFG3_START_DELAY) { printf(" ni is too big. Make ni equal to %d or less.\n", ((int)((timeTN - WFG3_START_DELAY)*2.0*swTilt/cos_N))); psg_abort(1);} /* BEGIN PULSE SEQUENCE */ status(A); delay(d1); if ( dm3[B] == 'y' ) lk_hold(); rcvroff(); obsoffset(tof); obspower(tpwr); obspwrf(4095.0); set_c13offset("cab"); decpower(pwClvl); decpwrf(4095.0); dec2power(pwNlvl); txphase(zero); delay(1.0e-5); decrgpulse(pwC, zero, 0.0, 0.0); zgradpulse(gzlvl0, gt0); delay(gstab); decrgpulse(pwC, one, 0.0, 0.0); zgradpulse(0.7*gzlvl0, gt0); delay(gstab); txphase(one); delay(1.0e-5); shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 0.0); txphase(zero); decphase(zero); dec2phase(zero); delay(2.0e-6); /* pulse sequence starts */ rgpulse(pw,zero,0.0,0.0); /* 1H pulse excitation */ dec2phase(zero); zgradpulse(gzlvl3, gt3); delay(lambda - gt3); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); if (sel_flg[A] == 'n') txphase(three); else txphase(one); zgradpulse(gzlvl3, gt3); delay(lambda - gt3); if (sel_flg[A] == 'n') { rgpulse(pw, three, 0.0, 0.0); txphase(zero); zgradpulse(gzlvl4, gt4); /* Crush gradient G4 */ delay(gstab); /* Begin of N to Ca transfer */ dec2rgpulse(pwN, one, 0.0, 0.0); decphase(zero); dec2phase(zero); delay(tauNCo - pwCO180/2 - 2.0e-6 - WFG3_START_DELAY); } else /* active suppresion */ { rgpulse(pw,one,2.0e-6,0.0); initval(1.0,v6); dec2stepsize(45.0); dcplr2phase(v6); zgradpulse(gzlvl4, gt4); /* Crush gradient G4 */ delay(gstab); /* Begin of N to Ca transfer */ dec2rgpulse(pwN,one,0.0,0.0); dcplr2phase(zero); /* SAPS_DELAY */ delay(1.34e-3 - SAPS_DELAY - 2.0*pw); rgpulse(pw,one,0.0,0.0); rgpulse(2.0*pw,zero,0.0,0.0); rgpulse(pw,one,0.0,0.0); delay(tauNCo - pwCO180/2 - 1.34e-3 - 2.0*pw - WFG3_START_DELAY); } /* Begin transfer from HzNz to N(i)zC'(i-1)zCa(i)zCa(i-1)z */ c13pulse("co", "cab", "sinc", 180.0, zero, 2.0e-6, 0.0); delay(tauNCa - tauNCo - pwCO180/2 - WFG3_START_DELAY - WFG3_STOP_DELAY - 2.0e-6); /* WFG3_START_DELAY */ sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); delay(tauNCa - 2.0e-6 - WFG3_STOP_DELAY); dec2rgpulse(pwN, zero, 0.0, 0.0); /* End transfer from HzNz to N(i)zC'(i-1)zCa(i)zCa(i-1)z */ zgradpulse(gzlvl5, gt5); delay(gstab); /* Begin removal of Ca(i-1) */ c13pulse("co", "cab", "sinc", 90.0, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl6, gt6); delay(tauCaCo - gt6 - pwCab180 - pwCO180/2 - 6.0e-6); c13pulse("cab","co", "square", 180.0, zero, 2.0e-6, 2.0e-6); c13pulse("co","cab", "sinc", 180.0, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl6, gt6); delay(tauCaCo - gt6 - pwCab180 - pwCO180/2 - 6.0e-6); c13pulse("cab","co", "square", 180.0, zero, 2.0e-6, 2.0e-6); c13pulse("co", "cab", "sinc", 90.0, one, 2.0e-6, 2.0e-6); /* End removal of Ca(i-1) */ /* xx Selective glycine pulse xx */ set_c13offset("gly"); setautocal(); if (autocal[A] == 'y') { if(FIRST_FID) { ppm = getval("dfrq"); bw=9*ppm; gly90 = pbox_make("gly90","eburp1",bw,0.0,compC*pwC,pwClvl); /* Gly selective 90 with null at 50ppm */ } pwgly=gly90.pw; glypwr=gly90.pwr; glypwrf=gly90.pwrf; decpwrf(glypwrf); decpower(glypwr); decshaped_pulse("gly90",pwgly,zero,2.0e-6,0.0); } else { decpwrf(4095.0); decpower(glypwr); decshaped_pulse(glyshp,pwgly,zero,2.0e-6,0.0); } /* xx End of glycine selecton xx */ zgradpulse(gzlvl7, gt7); set_c13offset("cab"); delay(gstab); decphase(t3); if ( dm3[B] == 'y' ) /* begins optional 2H decoupling */ { dec3unblank(); dec3rgpulse(1/dmf3,one,10.0e-6,2.0e-6); dec3unblank(); dec3phase(zero); delay(2.0e-6); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); } /* ========== Ca to Cb transfer =========== */ c13pulse("cab", "co", "square", 90.0, t3, 2.0e-6, 2.0e-6); decphase(zero); delay(tauCaCb - 4.0e-6); c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6); decphase(t2); delay(tauCaCb - 4.0e-6 ); /* xxxxxxxxxxxxxxxxxxxxxx 13Cb EVOLUTION xxxxxxxxxxxxxxxxxx */ c13pulse("cab", "co", "square", 90.0, t2, 2.0e-6, 0.0); /* pwCa90 */ decphase(zero); if ((ni>1.0) && (tau1>0.0)) { if (tau1 - 2.0*pwCab90/PI - WFG_START_DELAY - pwN - 2.0e-6 - PWRF_DELAY - POWER_DELAY > 0.0) { delay(tau1 - 2.0*pwCab90/PI - pwN - 2.0e-6 ); dec2rgpulse(2.0*pwN, zero, 2.0e-6, 0.0); delay(tau1 - 2.0*pwCab90/PI - pwN - WFG_START_DELAY - 2.0e-6 - PWRF_DELAY - POWER_DELAY); } else { tsadd(t12,2,4); delay(2.0*tau1); delay(10.0e-6); /* WFG_START_DELAY */ sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); delay(10.0e-6); } } else { tsadd(t12,2,4); delay(10.0e-6); /* WFG_START_DELAY */ sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); delay(10.0e-6); } decphase(one); c13pulse("cab", "co", "square", 90.0, one, 2.0e-6, 0.0); /* pwCa90 */ /* xxxxxxxxxxx End of 13Cb EVOLUTION - Start 13Ca EVOLUTION xxxxxxxxxxxx */ decphase(zero); delay(tau2); sim3_c13pulse("", "co", "cab", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); decphase(zero); delay(tauCaCb - 2*pwN - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY - 2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6 ); c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 0.0); delay(tauCaCb- tau2 - pwCO180 - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY -2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6); c13pulse("co", "cab", "sinc", 180.0, zero, 2.0e-6, 0.0); decphase(t5); c13pulse("cab", "co", "square", 90.0, t5, 2.0e-6, 0.0); /* xxxxxxxxxxxxxxxxxxx End of 13Ca EVOLUTION xxxxxxxxxxxxxxxxxx */ if ( dm3[B] == 'y' ) /* turns off 2H decoupling */ { dec3rgpulse(1/dmf3,three,2.0e-6,2.0e-6); dec3blank(); setstatus(DEC3ch, FALSE, 'c', FALSE, dmf3); dec3blank(); } /* xxxxxxxxxxxxxxxxxxxx N15 EVOLUTION & SE TRAIN xxxxxxxxxxxxxxxxxxxxxxx */ dcplrphase(zero); dec2phase(t8); zgradpulse(gzlvl10, gt10); delay(gstab); dec2rgpulse(pwN, t8, 2.0e-6, 0.0); c13pulse("co", "cab", "sinc", 180.0, zero, 2.0e-6, 0.0); /*pwCO180*/ decphase(zero); dec2phase(t9); delay(timeTN - pwCO180 - WFG3_START_DELAY - tau3 - 4.0e-6); /* WFG3_START_DELAY */ sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, t9, 2.0e-6, 2.0e-6); c13pulse("co", "cab", "sinc", 180.0, zero, 2.0e-6, 0.0); /*pwCO180*/ dec2phase(t10); txphase(t4); delay(timeTN - pwCO180 + tau3 - 500.0e-6 - gt1 - 2.0*GRADIENT_DELAY- WFG_START_DELAY - WFG_STOP_DELAY ); delay(0.2e-6); zgradpulse(gzlvl1, gt1); delay(gstab); sim3pulse(pw, 0.0, pwN, t4, zero, t10, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl11, gt11); delay(lambda - 1.3*pwN - gt11); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl11, gt11); txphase(one); dec2phase(t11); delay(lambda - 1.3*pwN - gt11); sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl12, gt12); delay(lambda - 1.3*pwN - gt12); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); dec2phase(zero); zgradpulse(gzlvl12, gt12); delay(lambda - 1.3*pwN - gt12); sim3pulse(pw, 0.0, pwN, zero, zero, zero, 0.0, 0.0); delay((gt1/10.0) + 1.0e-4 + 2.0*GRADIENT_DELAY + POWER_DELAY); rgpulse(2.0*pw, zero, 0.0, 0.0); dec2power(dpwr2); /* POWER_DELAY */ zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */ statusdelay(C, 1.0e-4 ); setreceiver(t12); if (dm3[B]=='y') lk_sample(); }
pulsesequence() { /* DECLARE VARIABLES */ char satmode[MAXSTR], fscuba[MAXSTR], cbdecseq[MAXSTR], chirp_shp[MAXSTR], /* name of variable containing name of Pbox shape */ fco180[MAXSTR], /* Flag for checking sequence */ fca180[MAXSTR], /* Flag for checking sequence */ sel_flg[MAXSTR]; int icosel, ni = getval("ni"), t1_counter; /* used for states tppi in t1 */ double d2_init=0.0, /* used for states tppi in t1 */ tau1, /* t1 delay */ tau2, /* t2 delay */ tau3, /* t2 delay */ taua, /* ~ 1/4JNH = 2.25 ms */ taub, /* ~ 1/4JNH = 2.25 ms */ zeta, /* time for C'-N to refocuss set to 0.5*24.0 ms */ bigTN, /* nitrogen T period */ BigT1, /* delay to compensate for gradient gt5 */ satpwr, /* low level 1H trans.power for presat */ sw1, /* sweep width in f1 */ sw2, /* sweep width in f2 */ cophase, /* phase correction for CO evolution */ caphase, /* phase correction for Ca evolution */ cbpwr, /* power level for selective CB decoupling */ cbdmf, /* pulse width for selective CB decoupling */ cbres, /* decoupling resolution of CB decoupling */ pwS1, /* length of 90 on Ca */ pwS2, /* length of 90 on CO */ pwS3, /* length of 180 on Ca */ pwS4, /* length of 180 on CO */ pwS5, /* CHIRP inversion pulse on CO and CA */ pwrS5=0.0, /* power of CHIRP pulse */ gt1, gt2, gt3, gt4, gt5, gt6, gt7, gt8, gt9, gstab, gzlvl1, gzlvl2, gzlvl3, gzlvl4, gzlvl5, gzlvl6, gzlvl7, gzlvl8, gzlvl9, compH = getval("compH"), /* adjustment for amplifier compression */ pwHs = getval ("pwHs"), /* H1 90 degree pulse at tpwrs */ tpwrs, /* power for pwHs ("H2osinc") pulse */ waltzB1 = getval("waltzB1"), pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ compC = getval("compC"), /* ampl. compression */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ swCa = getval("swCa"), swCO = getval("swCO"), swN = getval("swN"), swTilt, /* This is the sweep width of the tilt vector */ cos_N, cos_CO, cos_Ca, angle_N, angle_CO, angle_Ca; angle_N=0.0; /* LOAD VARIABLES */ getstr("satmode",satmode); getstr("fco180",fco180); getstr("fca180",fca180); getstr("fscuba",fscuba); getstr("sel_flg",sel_flg); taua = getval("taua"); taub = getval("taub"); zeta = getval("zeta"); bigTN = getval("bigTN"); BigT1 = getval("BigT1"); tpwr = getval("tpwr"); satpwr = getval("tsatpwr"); dpwr = getval("dpwr"); sw1 = getval("sw1"); sw2 = getval("sw2"); cophase = getval("cophase"); caphase = getval("caphase"); gt1 = getval("gt1"); gt2 = getval("gt2"); gt3 = getval("gt3"); gt4 = getval("gt4"); gt5 = getval("gt5"); gt6 = getval("gt6"); gt7 = getval("gt7"); gt8 = getval("gt8"); gt9 = getval("gt9"); gstab = getval("gstab"); gzlvl1 = getval("gzlvl1"); gzlvl2 = getval("gzlvl2"); gzlvl3 = getval("gzlvl3"); gzlvl4 = getval("gzlvl4"); gzlvl5 = getval("gzlvl5"); gzlvl6 = getval("gzlvl6"); gzlvl7 = getval("gzlvl7"); gzlvl8 = getval("gzlvl8"); gzlvl9 = getval("gzlvl9"); /* Load variable */ cbpwr = getval("cbpwr"); cbdmf = getval("cbdmf"); cbres = getval("cbres"); tau1 = 0; tau2 = 0; tau3 = 0; cos_N = 0; cos_CO = 0; cos_Ca = 0; getstr("cbdecseq", cbdecseq); /* LOAD PHASE TABLE */ settable(t1,2,phi1); settable(t2,2,phi2); settable(t3,1,phi3); settable(t4,8,phi4); settable(t5,4,phi5); settable(t6,8,rec); /* get calculated pulse lengths of shaped C13 pulses */ pwS1 = c13pulsepw("ca", "co", "square", 90.0); pwS2 = c13pulsepw("co", "ca", "sinc", 90.0); pwS3 = c13pulsepw("ca","co","square",180.0); pwS4 = c13pulsepw("co","ca","sinc",180.0); /*this section creates the chirp pulse inverting both co and ca*/ /*Pcoca180 is the name of the shapelib file created */ /*chirp180 is a file produced by Pbox psg containing parameter values from shape*/ strcpy(chirp_shp,"Pcoca180"); if (FIRST_FID) /* make shape once */ chirp180 = pbox(chirp_shp, CHIRP180, CHIRP180ps, dfrq, compC*pwC, pwClvl); pwrS5 = chirp180.pwr; /* get pulse power from file */ pwS5 = chirp180.pw; /* get pulse width from file */ tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/ tpwrs = (int) (tpwrs); /*power than a square pulse */ widthHd = 2.681*waltzB1/sfrq; /* bandwidth of H1 WALTZ16 decoupling */ pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */ /* CHECK VALIDITY OF PARAMETER RANGES */ if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )) { printf("incorrect dec1 decoupler flags! "); psg_abort(1); } if((dm2[A] == 'y' || dm2[B] == 'y' || dm2[C] == 'y' )) { printf("incorrect dec2 decoupler flags! Should be 'nnn' "); psg_abort(1); } if( satpwr > 6 ) { printf("SATPWR too large !!! "); psg_abort(1); } if( dpwr > 46 ) { printf("don't fry the probe, DPWR too large! "); psg_abort(1); } if( dpwr2 > 46 ) { printf("don't fry the probe, DPWR2 too large! "); psg_abort(1); } if( pwClvl > 62 ) { printf("don't fry the probe, pwClvl too large! "); psg_abort(1); } if( pw > 200.0e-6 ) { printf("dont fry the probe, pw too high ! "); psg_abort(1); } if( pwN > 200.0e-6 ) { printf("dont fry the probe, pwN too high ! "); psg_abort(1); } if( pwC > 200.0e-6 ) { printf("dont fry the probe, pwC too high ! "); psg_abort(1); } if( gt3 > 2.5e-3 ) { printf("gt3 is too long\n"); psg_abort(1); } if( gt1 > 10.0e-3 || gt2 > 10.0e-3 || gt4 > 10.0e-3 || gt5 > 10.0e-3 || gt6 > 10.0e-3 || gt7 > 10.0e-3 || gt8 > 10.0e-3 || gt9 > 10.0e-3) { printf("gt values are too long. Must be < 10.0e-3 or gt11=50us\n"); psg_abort(1); } /* PHASES AND INCREMENTED TIMES */ /* Set up angles and phases */ angle_CO=getval("angle_CO"); cos_CO=cos(PI*angle_CO/180.0); angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0); if ( (angle_CO < 0) || (angle_CO > 90) ) { printf ("angle_CO must be between 0 and 90 degree.\n"); psg_abort(1); } if ( (angle_Ca < 0) || (angle_Ca > 90) ) { printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); } if ( 1.0 < (cos_CO*cos_CO + cos_Ca*cos_Ca) ) { printf ("Impossible angles.\n"); psg_abort(1); } else { cos_N=sqrt(1.0- (cos_CO*cos_CO + cos_Ca*cos_Ca)); angle_N = 180.0*acos(cos_N)/PI; } swTilt=swCO*cos_CO + swCa*cos_Ca + swN*cos_N; if (ix ==1) { printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n"); printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt); printf ("Anlge_CO:\t%6.2f\n", angle_CO); printf ("Anlge_Ca:\t%6.2f\n", angle_Ca); printf ("Anlge_N :\t%6.2f\n", angle_N ); } /* Set up hyper complex */ /* sw1 is used as symbolic index */ if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); } if (ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if (t1_counter % 2) { tsadd(t2,2,4); tsadd(t6,2,4); } if (phase1 == 1) { ;} /* CC */ else if (phase1 == 2) { tsadd(t1,1,4);} /* SC */ else if (phase1 == 3) { tsadd(t5,1,4); } /* CS */ else if (phase1 == 4) { tsadd(t1,1,4); tsadd(t5,1,4); } /* SS */ else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); } if (phase2 == 2) { tsadd(t4,2,4); icosel = +1; } /* N */ else icosel = -1; tau1 = 1.0*t1_counter*cos_CO/swTilt; tau2 = 1.0*t1_counter*cos_Ca/swTilt; tau3 = 1.0*t1_counter*cos_N/swTilt; tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0; /* CHECK VALIDITY OF PARAMETER RANGES */ if (bigTN - 0.5*ni*(cos_N/swTilt) < 0.2e-6) { printf(" ni is too big. Make ni equal to %d or less.\n", ((int)((bigTN )*2.0*swTilt/cos_N))); psg_abort(1);} /* BEGIN ACTUAL PULSE SEQUENCE */ status(A); set_c13offset("co"); /* set Dec1 carrier at Co */ obspower(satpwr); /* Set transmitter power for 1H presaturation */ obspwrf(4095.0); decpower(pwClvl); /* Set Dec1 power for hard 13C pulses */ decpwrf(4095.0); dec2power(pwNlvl); /* Set Dec2 power for 15N hard pulses */ dec2pwrf(4095.0); /* Presaturation Period */ if (satmode[0] == 'y') { delay(2.0e-5); rgpulse(d1,zero,2.0e-6,2.0e-6); /* presaturation */ obspower(tpwr); /* Set transmitter power for hard 1H pulses */ delay(2.0e-5); if(fscuba[0] == 'y') { delay(2.2e-2); rgpulse(pw,zero,2.0e-6,0.0); rgpulse(2*pw,one,2.0e-6,0.0); rgpulse(pw,zero,2.0e-6,0.0); delay(2.2e-2); } } else { delay(d1); } obspower(tpwr); /* Set transmitter power for hard 1H pulses */ txphase(one); dec2phase(zero); delay(1.0e-5); /* Begin Pulses */ status(B); rcvroff(); lk_hold(); delay(20.0e-6); shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 2.0e-6); txphase(zero); rgpulse(pw,zero,0.0,0.0); /* 90 deg 1H pulse */ delay(0.2e-6); zgradpulse(gzlvl1, gt1); delay(2.0e-6); delay(taua - gt1 - 2.2e-6); /* taua <= 1/4JNH */ sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0); txphase(three); dec2phase(zero); decphase(zero); delay(0.2e-6); zgradpulse(gzlvl1, gt1); delay(gstab); delay(taua - gt1 - gstab - 2.0e-6); if(sel_flg[A] == 'n') { rgpulse(pw,three,2.0e-6,0.0); delay(0.2e-6); zgradpulse(gzlvl2, gt2); delay(gstab); dec2rgpulse(pwN,zero,0.0,0.0); decpower(pwrS5); delay( zeta -POWER_DELAY); dec2rgpulse(2.0*pwN,zero,0.0,0.0); decshapedpulse(chirp_shp, pwS5, zero, 0.0, 0.0); decpower(pwClvl); delay(zeta - pwS5 - POWER_DELAY - 2.0e-6); dec2rgpulse(pwN,zero,2.0e-6,0.0); } else { rgpulse(pw,one,2.0e-6,0.0); initval(1.0,v3); dec2stepsize(45.0); dcplr2phase(v3); delay(0.2e-6); zgradpulse(gzlvl2, gt2); delay(gstab); dec2rgpulse(pwN,zero,0.0,0.0); dcplr2phase(zero); delay(1.34e-3 - SAPS_DELAY - 2.0*pw); rgpulse(pw,one,0.0,0.0); rgpulse(2.0*pw,zero,0.0,0.0); rgpulse(pw,one,0.0,0.0); decpower(pwrS5); delay( zeta - 1.34e-3 - 2.0*pw -POWER_DELAY); dec2rgpulse(2.0*pwN,zero,0.0,0.0); decshapedpulse(chirp_shp, pwS5, zero, 0.0, 0.0); decpower(pwClvl); delay(zeta - pwS5 - POWER_DELAY - 2.0e-6); dec2rgpulse(pwN,zero,2.0e-6,0.0); } dec2phase(zero); decphase(t1); delay(0.2e-6); zgradpulse(gzlvl3, gt3); delay(gstab); /* t1 period for CO evolution */ c13pulse("co", "ca", "sinc", 90.0, t1, 0.0, 0.0); if (!strcmp(fco180, "y")) { delay(10.0e-6); sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); decstepsize(1.0); initval(cophase,v4); dcplrphase(v4); delay(10.0e-6); } else { if (tau1-2.0*pwS2/PI-pwN-WFG3_START_DELAY-POWER_DELAY-2.0e-6 > 0.0) { delay(tau1-2.0*pwS2/PI-pwN-WFG3_START_DELAY-POWER_DELAY-2.0e-6); sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); decstepsize(1.0); initval(cophase,v4); dcplrphase(v4); delay(tau1-2.0*pwS2/PI-pwN-SAPS_DELAY-WFG3_STOP_DELAY-POWER_DELAY-2.0e-6); } else { c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); } } c13pulse("co", "ca", "sinc", 90.0, zero, 4.0e-6, 0.0); dcplrphase(zero); set_c13offset("ca"); /* change Dec1 carrier to Ca (55 ppm) */ delay(0.2e-6); zgradpulse(gzlvl4, gt4); delay(gstab); /* t2 period for Ca evolution*/ /* Turn on D decoupling using the third decoupler */ dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0); dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); /* Turn on D decoupling */ c13pulse("ca", "co", "square", 90.0, t5, 0.0, 0.0); if (!strcmp(fca180, "y")) { delay(10.0e-6); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); decstepsize(1.0); initval(caphase,v5); dcplrphase(v5); delay(10.0e-6); } else { if (tau2-pwN-2.0*pwS1/PI-WFG3_START_DELAY-2*POWER_DELAY- -WFG_STOP_DELAY-WFG_START_DELAY-2.0e-6 > 0.0) { decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(tau2-pwN-2.0*pwS1/PI-WFG3_START_DELAY-2*POWER_DELAY- WFG_STOP_DELAY-WFG_START_DELAY-2.0e-6); decoff(); decprgoff(); decphase(zero); dec2phase(zero); decpower(pwClvl); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(tau2-pwN-2.0*pwS1/PI-SAPS_DELAY-WFG3_STOP_DELAY-2*POWER_DELAY- WFG_STOP_DELAY-WFG_START_DELAY-2.0e-6); decoff(); decprgoff(); decstepsize(1.0); initval(caphase,v5); dcplrphase(v5); decpower(pwClvl); } else { c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0); } } c13pulse("ca", "co", "square", 90.0, zero, 4.0e-6, 0.0); dcplrphase(zero); /* Turn off D decoupling */ dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank(); /* Turn off D decoupling */ set_c13offset("co"); /* set carrier back to Co */ delay(0.2e-6); zgradpulse(gzlvl9, gt9); delay(gstab); /* t3 period */ dec2rgpulse(pwN,t2,2.0e-6,0.0); dec2phase(t3); decpower(pwrS5); delay(bigTN - tau3 -POWER_DELAY); dec2rgpulse(2.0*pwN,t3,0.0,0.0); decshapedpulse(chirp_shp, pwS5, zero, 0.0, 0.0); decpower(pwClvl); txphase(zero); dec2phase(t4); delay(0.2e-6); zgradpulse(icosel*gzlvl5, gt5); delay(gstab); delay(bigTN - WFG_START_DELAY - pwS5 - WFG_STOP_DELAY - gt5 - gstab - 2.0*GRADIENT_DELAY); delay(tau3); sim3pulse(pw,0.0,pwN,zero,zero,t4,0.0,0.0); c13pulse("co", "ca", "sinc", 90.0, zero, 4.0e-6, 0.0); set_c13offset("ca"); c13pulse("ca", "co", "square", 90.0, zero, 20.0e-6, 0.0); delay(0.2e-6); zgradpulse(gzlvl6, gt6); delay(2.0e-6); dec2phase(zero); delay(taub - POWER_DELAY - 4.0e-6 - pwS1 - 20.0e-6 - pwS2 - gt6 - 2.2e-6); sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0); set_c13offset("co"); delay(0.2e-6); zgradpulse(gzlvl6, gt6); delay(gstab); txphase(one); dec2phase(one); delay(taub - gt6 - gstab); sim3pulse(pw,0.0,pwN,one,zero,one,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl7, gt7); delay(2.0e-6); txphase(zero); dec2phase(zero); delay(taub - gt7 - 2.2e-6); sim3pulse(2*pw,0.0,2*pwN,zero,zero,zero,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl7, gt7); delay(gstab); delay(taub - gt7 - gstab); sim3pulse(pw,0.0,pwN,zero,zero,zero,0.0,0.0); delay(0.2e-6); zgradpulse(-gzlvl8, gt8/2.0); delay(gstab); delay(BigT1 - gt8/2.0 - gstab - 0.5*(pwN - pw) - 2.0*pw/PI); rgpulse(2*pw,zero,0.0,0.0); delay(0.2e-6); zgradpulse(gzlvl8, gt8/2.0); delay(gstab); dec2power(dpwr2); decpower(dpwr); delay(BigT1 - gt8/2.0 - gstab - 2.0*POWER_DELAY); lk_sample(); status(C); setreceiver(t6); }
pulsesequence() { /* DECLARE AND LOAD VARIABLES; parameters used in the last half of the */ /* sequence are declared and initialized as 0.0 in bionmr.h, and */ /* reinitialized below */ char sel_flg[MAXSTR], autocal[MAXSTR], glyshp[MAXSTR]; int t1_counter, /* used for states tppi in t1 */ ni = getval("ni"); double d2_init=0.0, /* used for states tppi in t1 */ tau1, tau2, tau3, glypwr,glypwrf, /* Power levels for Cgly selective 90 */ pwgly, /* Pulse width for Cgly selective 90 */ bw,ppm, /* Used for autocal Cgly selective 90*/ tauCC = getval("tauCC"), /* delay for Ca to Cb cosy */ timeTN = getval("timeTN"), /* constant time for 15N evolution */ waltzB1 = getval("waltzB1"), pwC = getval("pwC"), /* C13 pulse at pwClvl */ pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ compC = getval("compC"), /* correction for amplifier compression*/ pwCa180, pwCO180, pwCab90, pwCab180, pwS1, /* length of square 90 on Cab */ phshift = getval("phshift"), /* phase shift on Cab by 180 on CO in t1 */ pwS2, /* length of 180 on CO */ pwS3, pwS = getval("pwS"), /*used to change 180 on CO in t1 for 1D calibration */ pwZ, /* the largest of pwS2 and 2.0*pwN */ pwZ1, /* the largest of pwS2 and 2.0*pwN for 1D experiments */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ sw1 = getval("sw1"), swCb = getval("swCb"), swCa = getval("swCa"), swN = getval("swN"), swTilt, /* This is the sweep width of the tilt vector */ cos_N, cos_Ca, cos_Cb, angle_N, angle_Ca, angle_Cb, /* angle_N is calculated automatically */ gstab = getval("gstab"), gt1 = getval("gt1"), gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gt3 = getval("gt3"), gzlvl3 = getval("gzlvl3"), gt4 = getval("gt4"), gzlvl4 = getval("gzlvl4"), gt5 = getval("gt5"), gzlvl5 = getval("gzlvl5"), gt6 = getval("gt6"), gzlvl6 = getval("gzlvl6"), gt7 = getval("gt7"), gzlvl7 = getval("gzlvl7"), gt8 = getval("gt8"), gzlvl8 = getval("gzlvl8"); angle_N=0.0; /* Load variables */ glypwrf = getval("glypwrf"); glypwr = getval("glypwr"); pwgly = getval("pwgly"); tau1 = 0; tau2 = 0; tau3 = 0; cos_N = 0; cos_Ca = 0; cos_Cb = 0; getstr("autocal", autocal); getstr("glyshp", glyshp); getstr("sel_flg",sel_flg); /* LOAD PHASE TABLE */ settable(t2,1,phy); settable(t3,2,phi3); settable(t5,4,phi5); settable(t6,8,phi6); settable(t8,1,phy); settable(t9,1,phx); settable(t10,1,phx); settable(t11,1,phx); settable(t12,8,recT); /* INITIALIZE VARIABLES */ lambda = 2.4e-3; pwCa180=c13pulsepw("ca", "co", "square", 180.0); pwCO180=c13pulsepw("co", "ca", "sinc", 180.0); pwCab90=c13pulsepw("cab","co","square",90.0); pwCab180=c13pulsepw("cab","co","square",180.0); pwHs = 1.7e-3*500.0/sfrq; /* length of H2O flipback, 1.7ms at 500 MHz*/ widthHd = 2.861*(waltzB1/sfrq); /* bw of H1 WALTZ16 decoupling */ pwHd = h1dec90pw("WALTZ16", widthHd, 0.0); /* H1 90 length for WALTZ16 */ /* get calculated pulse lengths of shaped C13 pulses */ pwS1 = c13pulsepw("cab", "co", "square", 90.0); pwS2 = c13pulsepw("co", "cab", "sinc", 180.0); pwS3 = c13pulsepw("cab", "co", "square", 180.0); /* the 180 pulse on CO at the middle of t1 */ if (pwS2 > 2.0*pwN) pwZ = pwS2; else pwZ = 2.0*pwN; if ((pwS==0.0) && (pwS2>2.0*pwN)) pwZ1=pwS2-2.0*pwN; else pwZ1=0.0; if ( ni > 1 ) pwS = 180.0; if ( pwS > 0 ) phshift = 140.0; else phshift = 0.0; /* CHECK VALIDITY OF PARAMETER RANGES */ if ( dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' ) { printf("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1);} if ( dm2[A] == 'y' || dm2[B] == 'y' || dm3[C] == 'y' ) { printf("incorrect dec2 decoupler flags! Should be 'nnn' "); psg_abort(1);} if ( dm3[A] == 'y' || dm3[C] == 'y' ) { printf("incorrect dec3 decoupler flags! Should be 'nyn' or 'nnn' "); psg_abort(1);} if ( dpwr2 > 46 ) { printf("dpwr2 too large! recheck value "); psg_abort(1);} if ( pw > 20.0e-6 ) { printf(" pw too long ! recheck value "); psg_abort(1);} if ( pwN > 100.0e-6 ) { printf(" pwN too long! recheck value "); psg_abort(1);} /* PHASES AND INCREMENTED TIMES */ /* Set up angles and phases */ angle_Cb=getval("angle_Cb"); cos_Cb=cos(PI*angle_Cb/180.0); angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0); if ( (angle_Cb < 0) || (angle_Cb > 90) ) { printf ("angle_Cb must be between 0 and 90 degree.\n"); psg_abort(1); } if ( (angle_Ca < 0) || (angle_Ca > 90) ) { printf ("angle_Ca must be between 0 and 90 degree.\n"); psg_abort(1); } if ( 1.0 < (cos_Cb*cos_Cb + cos_Ca*cos_Ca) ) { printf ("Impossible angles.\n"); psg_abort(1); } else { cos_N=sqrt(1.0- (cos_Cb*cos_Cb + cos_Ca*cos_Ca)); angle_N = 180.0*acos(cos_N)/PI; } swTilt=swCb*cos_Cb + swCa*cos_Ca + swN*cos_N; if (ix ==1) { if ( 0.5*ni*(cos_N/swTilt) > timeTN - WFG3_START_DELAY) { printf(" ni is too big. Make ni equal to %d or less.\n", ((int)((timeTN - WFG3_START_DELAY)*2.0*swTilt/cos_N))); psg_abort(1);} if ( (0.5*ni*cos_Ca/swTilt) > (tauCC - pwCO180 - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY - 2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6)) { printf (" ni is too big. Make ni equal to %d or less. \n", (int) ((tauCC - pwCO180 - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY -2.0*POWER_DELAY - WFG2_STOP_DELAY -14.0e-6)/(0.5*cos_Ca/swTilt))); psg_abort(1); } printf("\n\nn\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n"); printf ("Maximum Sweep Width: \t\t %f Hz\n", swTilt); printf ("Angle_Cb:\t%6.2f\n", angle_Cb); printf ("Angle_Ca:\t%6.2f\n", angle_Ca); printf ("Angle_N :\t%6.2f\n", angle_N ); } /* Set up hyper complex */ /* sw1 is used as symbolic index */ if ( sw1 < 1000 ) { printf ("Please set sw1 to some value larger than 1000.\n"); psg_abort(1); } if (ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if (t1_counter % 2) { tsadd(t8,2,4); tsadd(t12,2,4); } if (phase1 == 1) { ;} /* CC */ else if (phase1 == 2) { tsadd(t3,3,4); tsadd(t2,3,4);} /* SC */ else if (phase1 == 3) { tsadd(t5,1,4); } /* CS */ else if (phase1 == 4) { tsadd(t3,3,4); tsadd(t2,3,4); tsadd(t5,1,4); } /* SS */ else { printf ("phase1 can only be 1,2,3,4. \n"); psg_abort(1); } if (phase2 == 2) { tsadd(t10,2,4); icosel = +1; } /* N */ else icosel = -1; tau1 = 1.0*t1_counter*cos_Cb/swTilt; tau2 = 1.0*t1_counter*cos_Ca/swTilt; tau3 = 1.0*t1_counter*cos_N/swTilt; tau1 = tau1/2.0; tau2 = tau2/2.0; tau3 = tau3/2.0; /* BEGIN PULSE SEQUENCE */ status(A); delay(d1); if (dm3[B] == 'y') lk_hold(); rcvroff(); obsoffset(tof); obspower(tpwr); obspwrf(4095.0); set_c13offset("cab"); decpower(pwClvl); decpwrf(4095.0); dec2power(pwNlvl); txphase(one); delay(1.0e-5); shiftedpulse("sinc", pwHs, 90.0, 0.0, one, 2.0e-6, 0.0); txphase(zero); decphase(zero); dec2phase(zero); delay(2.0e-6); /* xxxxxxxxxxxxxxxxxxxxxx HN to N to Ca TRANSFER xxxxxxxxxxxxxxxxxx */ rgpulse(pw, zero, 0.0, 0.0); /* 1H pulse excitation */ dec2phase(zero); zgradpulse(gzlvl3, gt3); /* G3 */ delay(lambda - gt3); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); if (sel_flg[A] == 'n') txphase(three); else txphase(one); zgradpulse(gzlvl3, gt3); /* G3 */ delay(lambda - gt3); if (sel_flg[A] == 'n') { rgpulse(pw, three, 0.0, 0.0); zgradpulse(gzlvl4, gt4); /* Crush gradient G4 */ delay(gstab); /* Begin of N to Ca transfer */ dec2rgpulse(pwN, zero, 0.0, 0.0); delay(timeTN - WFG3_START_DELAY); } else /* active suppresion */ { rgpulse(pw,one,2.0e-6,0.0); initval(1.0,v6); dec2stepsize(45.0); dcplr2phase(v6); zgradpulse(gzlvl4, gt4); /* Crush gradient G4 */ delay(gstab); /* Begin of N to Ca transfer */ dec2rgpulse(pwN,zero,0.0,0.0); dcplr2phase(zero); /* SAPS_DELAY */ delay(1.34e-3 - SAPS_DELAY - 2.0*pw); rgpulse(pw,one,0.0,0.0); rgpulse(2.0*pw,zero,0.0,0.0); rgpulse(pw,one,0.0,0.0); delay(timeTN -1.34e-3 - 2.0*pw - WFG3_START_DELAY); } sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); dec2phase(one); delay(timeTN); dec2rgpulse(pwN, one, 0.0, 0.0); /* xxxxxxxxxxxxxxxxxxxxxxxx END of N to CA TRANSFER xxxxxxxxxxxxxxxxxxxx */ setautocal(); set_c13offset("gly"); if (autocal[A] == 'n') { decpower(glypwr); decpwrf(4095.0); decphase(zero); decshaped_pulse(glyshp,pwgly,zero,2.0e-6,0.0); } else { if(FIRST_FID) { ppm = getval("dfrq"); bw=9*ppm; gly90 = pbox_make("gly90","eburp1",bw,0.0,compC*pwC,pwClvl); /* Gly selective 90 with null at 50ppm */ } pwgly=gly90.pw; glypwr=gly90.pwr; glypwrf=gly90.pwrf; decpwrf(glypwrf); decpower(glypwr); decshaped_pulse("gly90",pwgly,zero,2.0e-6,0.0); } zgradpulse(gzlvl5, gt5); /* Crush gradient G5 */ set_c13offset("cab"); decphase(t3); delay(gstab); if (dm3[B] == 'y') /*optional 2H decoupling on */ { dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0); dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); } /* xxxxxxxxxxxxxxxxxxxxxx 13CA to 13CB TRANSFER xxxxxxxxxxxxxxxxxx */ c13pulse("cab", "co", "square", 90.0, t3, 2.0e-6, 0.0); decphase(zero); delay(tauCC); c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 0.0); decphase(t2); delay(tauCC - POWER_DELAY - PWRF_DELAY - PRG_START_DELAY); /* xxxxxxxxxxxxxxxxxxxxxx 13CB EVOLUTION xxxxxxxxxxxxxxxxxx */ c13pulse("cab", "co", "square", 90.0, t2, 2.0e-6, 0.0); /* pwS1 */ decphase(zero); if ((ni>1.0) && (tau1>0.0)) { if (tau1 - 2.0*pwCab90/PI - WFG_START_DELAY - pwN - 2.0e-6 - PWRF_DELAY - POWER_DELAY > 0.0) { delay(tau1 - 2.0*pwCab90/PI - pwN - 2.0e-6 ); dec2rgpulse(2.0*pwN, zero, 2.0e-6, 0.0); delay(tau1 - 2.0*pwS1/PI - pwN - WFG_START_DELAY - 2.0e-6 - PWRF_DELAY - POWER_DELAY); } else { tsadd(t12,2,4); delay(2.0*tau1); delay(10.0e-6); /* WFG_START_DELAY */ sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); delay(10.0e-6); } } else { tsadd(t12,2,4); delay(10.0e-6); /* WFG_START_DELAY */ sim3_c13pulse("", "cab", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); delay(10.0e-6); } decphase(t6); c13pulse("cab", "co", "square", 90.0, t6, 2.0e-6, 0.0); /* pwS1 */ /* xxxxxxxxxxxx 13CB to 13CA BACK TRANSFER - CA EVOLUTION xxxxxxxxxxxxxx */ decphase(zero); delay(tau2); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); decphase(zero); delay(tauCC- 2*pwN - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY - 2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6 ); c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 0.0); delay(tauCC - tau2 - pwCO180 - pwCab180/2 - WFG2_START_DELAY - 2.0*PWRF_DELAY -2.0*POWER_DELAY - WFG2_STOP_DELAY - 4.0e-6 ); c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); decphase(t5); c13pulse("cab", "co", "square", 90.0, t5, 2.0e-6, 0.0); /* pwS1 */ /* xxxxxxxxxxx END of 13CB to 13CA BACK TRANSFER - CA EVOLUTION xxxxxxxxxxxx */ if (dm3[B] == 'y') /*optional 2H decoupling off */ { dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank(); } dec2phase(t8); zgradpulse(gzlvl6, gt6); /* Crush gradient G6 */ delay(gstab); /* xxxxxxxxxxxxxxxx 13CA to 15N BACK TRANSFER - 15N EVOLUTION xxxxxxxxxxxxxx */ dec2rgpulse(pwN, t8, 2.0e-6, 2.0e-6); decphase(zero); dec2phase(t9); delay(timeTN - WFG3_START_DELAY - tau3); /* WFG3_START_DELAY */ sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, t9, 2.0e-6, 2.0e-6); dec2phase(t10); delay (timeTN - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY - 2.0e-6 - gt1 - 2.0*GRADIENT_DELAY - gstab); zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ delay(gstab - POWER_DELAY - PWRF_DELAY); c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /*pwCO180*/ delay(tau3); sim3pulse(pw, 0.0, pwN, zero, zero, t10, 0.0, 0.0); /* t4??*/ zgradpulse(gzlvl7, gt7); /* G7 */ txphase(zero); dec2phase(zero); delay (lambda - 1.3*pwN - gt7); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl7, gt7); /* G7 */ txphase(one); dec2phase(one); delay (lambda - 1.3*pwN - gt7); sim3pulse(pw, 0.0, pwN, one, zero, one, 0.0, 0.0); zgradpulse(gzlvl8, gt8); /* G8 */ txphase(zero); dec2phase(zero); delay (lambda - 1.3*pwN - gt8); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl8, gt8); /* G8 */ delay (lambda - 1.3*pwN - gt8); sim3pulse(pw, 0.0, pwN, zero, zero, zero, 0.0, 0.0); dec2power(dpwr2); decpower(dpwr); delay ( (gt1/10.0) + 1.0e-4 + 2.0*GRADIENT_DELAY + POWER_DELAY); rgpulse(2.0*pw, zero, 0.0, 0.0); zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */ statusdelay(C, 1.0e-4); setreceiver(t12); if (dm3[B] == 'y') lk_sample(); }
pulsesequence() { /* DECLARE AND LOAD VARIABLES */ char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */ mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */ C13refoc[MAXSTR], /* C13 sech/tanh pulse in middle of t1*/ NHonly[MAXSTR], /* spectrum of only NH groups */ NH2only[MAXSTR], /* spectrum of only NH2 groups */ T1[MAXSTR], /* insert T1 relaxation delay */ T1rho[MAXSTR], /* insert T1rho relaxation delay */ T2[MAXSTR], /* insert T2 relaxation delay */ NHsat[MAXSTR], /* flag for saturation of NH band */ TROSY[MAXSTR]; /* do TROSY on N15 and H1 */ int icosel, /* used to get n and p type */ t1_counter, /* used for states tppi in t1 */ rTnum, /* number of relaxation times, relaxT */ rTcounter; /* to obtain maximum relaxT, ie relaxTmax */ double tau1, /* t1 delay */ lambda = 0.91/(4.0*getval("JNH")), /* 1/4J H1 evolution delay */ tNH = 1.0/(4.0*getval("JNH")), /* 1/4J N15 evolution delay */ relaxT = getval("relaxT"), /* total relaxation time */ rTarray[1000], /* to obtain maximum relaxT, ie relaxTmax */ maxrelaxT = getval("maxrelaxT"), /* maximum relaxT in all exps */ ncyc, /* number of pulsed cycles in relaxT */ /* the sech/tanh pulse is automatically calculated by the macro "proteincal", */ /* and is called directly from your shapelib. */ pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ rf0, /* maximum fine power when using pwC pulses */ rfst, /* fine power for the stCall pulse */ compH = getval("compH"), /* adjustment for H1 amplifier compression */ compN = getval("compN"), /* adjustment for N15 amplifier compression */ compC = getval("compC"), /* adjustment for C13 amplifier compression */ calH = getval("calH"), /* multiplier on a pw pulse for H1 calibration */ tpwrsf_t = getval("tpwrsf_t"), /* fine power adustment for first soft pulse(TROSY=n)*/ tpwrsf_n = getval("tpwrsf_n"), /* fine power adustment for first soft pulse(TROSY=y)*/ tpwrsf_d = getval("tpwrsf_d"), /* fine power adustment for second soft pulse(TROSY=y)*/ pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */ tpwrs, /* power for the pwHs ("H2Osinc") pulse */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ calN = getval("calN"), /* multiplier on a pwN pulse for calibration */ slNlvl, /* power for N15 spin lock */ slNrf = 1500.0, /* RF field in Hz for N15 spin lock at 600 MHz */ sw1 = getval("sw1"), pwNHsel= getval("pwNHsel"), NHoffset=getval("NHoffset"), NHsattime=getval("NHsattime"), gt1 = getval("gt1"), /* coherence pathway gradients */ gzcal = getval("gzcal"), /* dac to G/cm conversion */ gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gt0 = getval("gt0"), /* other gradients */ gt3 = getval("gt3"), gt4 = getval("gt4"), gt5 = getval("gt5"), gstab = getval("gstab"), gzlvl0 = getval("gzlvl0"), gzlvl3 = getval("gzlvl3"), gzlvl4 = getval("gzlvl4"), gzlvl5 = getval("gzlvl5"); getstr("f1180",f1180); getstr("mag_flg",mag_flg); getstr("C13refoc",C13refoc); getstr("NH2only",NH2only); getstr("NHonly", NHonly); getstr("NHsat", NHsat); getstr("T1",T1); getstr("T1rho",T1rho); getstr("T2",T2); getstr("TROSY",TROSY); /* LOAD PHASE TABLE */ settable(t3,2,phi3); settable(t4,1,phx); if (TROSY[A]=='y') {settable(t1,1,ph_x); settable(t9,1,phx); settable(t10,1,phy); settable(t11,1,phx); settable(t12,2,recT);} else {settable(t1,1,phx); settable(t9,8,phi9); settable(t10,1,phx); settable(t11,1,phy); settable(t12,4,rec);} /* INITIALIZE VARIABLES */ /* maximum fine power for pwC pulses (and initialize rfst) */ rf0 = 4095.0; rfst=0.0; /* 180 degree adiabatic C13 pulse from 0 to 200 ppm */ if (C13refoc[A]=='y') {rfst = (compC*4095.0*pwC*4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35)); rfst = (int) (rfst + 0.5); if ( 1.0/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35)) < pwC ) { text_error( " Not enough C13 RF. pwC must be %f usec or less.\n", (1.0e6/(4000.0*sqrt((30.0*sfrq/600.0+7.0)/0.35))) ); psg_abort(1); }} /* selective H20 one-lobe sinc pulse */ tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /*needs 1.69 times more*/ tpwrs = (int) (tpwrs); /*power than a square pulse */ /* power level for N15 spinlock (90 degree pulse length calculated first) */ slNlvl = 1/(4.0*slNrf*sfrq/600.0) ; slNlvl = pwNlvl - 20.0*log10(slNlvl/(pwN*compN)); slNlvl = (int) (slNlvl + 0.5); /* use 1/8J times for relaxation measurements of NH2 groups */ if ( (NH2only[A]=='y') && ((T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y')) ) { tNH = tNH/2.0; } /* reset calH and calN for 2D if inadvertently left at 2.0 */ if (ni>1.0) {calH=1.0; calN=1.0;} /* CHECK VALIDITY OF PARAMETER RANGES */ if ((TROSY[A]=='y') && (NHonly[A]=='y')) { text_error( "incorrect NHonly flag ! Should be 'n' \n"); psg_abort(1); } if ((TROSY[A]=='y') && (gt1 < -gstab + pwHs + 1.0e-4 + 2.0*POWER_DELAY)) { text_error( " gt1 is too small. Make gt1 equal to %f or more.\n", (-gstab + pwHs + 1.0e-4 + 2.0*POWER_DELAY) ); psg_abort(1); } if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )) { text_error("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1); } if((dm2[A] == 'y' || dm2[B] == 'y')) { text_error("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1); } if( dpwr2 > 50 ) { text_error("don't fry the probe, DPWR2 too large! "); psg_abort(1); } if( pw > 50.0e-6 ) { text_error("dont fry the probe, pw too high ! "); psg_abort(1); } if( pwN > 100.0e-6 ) { text_error("dont fry the probe, pwN too high ! "); psg_abort(1); } /* RELAXATION TIMES AND FLAGS */ /* evaluate maximum relaxT, relaxTmax chosen by the user */ rTnum = getarray("relaxT", rTarray); relaxTmax = rTarray[0]; for (rTcounter=1; rTcounter<rTnum; rTcounter++) if (relaxTmax < rTarray[rTcounter]) relaxTmax = rTarray[rTcounter]; /* compare relaxTmax with maxrelaxT */ if (maxrelaxT > relaxTmax) relaxTmax = maxrelaxT; if ( ((T1rho[A]=='y') || (T2[A]=='y')) && (relaxTmax > d1) ) { text_error("Maximum relaxation time, relaxT, is greater than d1 ! "); psg_abort(1);} if ( ((T1[A]=='y') && (T1rho[A]=='y')) || ((T1[A]=='y') && (T2[A]=='y')) || ((T1rho[A]=='y') && (T2[A]=='y')) ) { text_error("Choose only one relaxation measurement ! "); psg_abort(1); } if ( ((T1[A]=='y') || (T1rho[A]=='y')) && ((relaxT*100.0 - (int)(relaxT*100.0+1.0e-4)) > 1.0e-6) ) { text_error("Relaxation time, relaxT, must be zero or multiple of 10msec"); psg_abort(1);} if ( (T2[A]=='y') && (((relaxT+0.01)*50.0 - (int)((relaxT+0.01)*50.0+1.0e-4)) > 1.0e-6) ) { text_error("Relaxation time, relaxT, must be odd multiple of 10msec"); psg_abort(1);} if ( ((T1rho[A]=='y') || (T2[A]=='y')) && (relaxTmax > 0.25) && (ix==1) ) { printf("WARNING, sample heating will result for relaxT>0.25sec"); } if ( ((T1rho[A]=='y') || (T2[A]=='y')) && (relaxTmax > 0.5) ) { text_error("relaxT greater than 0.5 seconds will heat sample"); psg_abort(1);} if ( ((NH2only[A]=='y') || (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y')) && (TROSY[A]=='y') ) { text_error("TROSY not implemented with NH2 spectrum, or relaxation exps."); psg_abort(1);} if ( ((T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y')) && (NHonly[A]=='y') ) { text_error("Set NHonly to n for relaxation exps. (automatically NHonly)"); psg_abort(1);} if ((TROSY[A]=='y') && (dm2[C] == 'y')) { text_error("Choose either TROSY='n' or dm2='n' ! "); psg_abort(1); } /* PHASES AND INCREMENTED TIMES */ /* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */ if (TROSY[A]=='y') { if (phase1 == 1) icosel = -1; else { tsadd(t4,2,4); tsadd(t10,2,4); icosel = +1; } } else { if (phase1 == 1) {tsadd(t10,2,4); icosel = +1;} else icosel = -1; } /* Set up f1180 */ tau1 = d2; if((f1180[A] == 'y') && (ni > 1.0)) { tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; } tau1 = tau1/2.0; /* Calculate modifications to phases for States-TPPI acquisition */ if( ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if(t1_counter % 2) { tsadd(t3,2,4); tsadd(t12,2,4); } /* Correct inverted signals for NH2 only spectra */ if ((NH2only[A]=='y') && (T1[A]=='n') && (T1rho[A]=='n') && (T2[A]=='n')) { tsadd(t3,2,4); } /* BEGIN PULSE SEQUENCE */ status(A); obspower(tpwr); decpower(pwClvl); decpwrf(rf0); dec2power(pwNlvl); txphase(zero); decphase(zero); dec2phase(zero); delay(d1); if (NHsat[A] == 'y') { ncyc=NHsattime/(pwNHsel+0.001); initval(ncyc,v1); starthardloop(v1); delay(0.0005); shiftedpulse("eburp2", pwNHsel, 90.0, NHoffset, two, 2.0e-6, 0.0); delay(0.0005); endhardloop(); } obspower(tpwr); obsoffset(tof); delay(0.000001); /* xxxxxxxxxxxxxxxxx CONSTANT SAMPLE HEATING FROM N15 RF xxxxxxxxxxxxxxxxx */ if (T1rho[A]=='y') {dec2power(slNlvl); dec2rgpulse(relaxTmax-relaxT, zero, 0.0, 0.0); dec2power(pwNlvl);} if (T2[A]=='y') {ncyc = 8.0*100.0*(relaxTmax - relaxT); if (ncyc > 0) {initval(ncyc,v1); loop(v1,v2); delay(0.625e-3 - pwN); dec2rgpulse(2*pwN, zero, 0.0, 0.0); delay(0.625e-3 - pwN); endloop(v2);} } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ rcvroff(); if (TROSY[A]=='n') dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 magnetization*/ zgradpulse(gzlvl0, 0.5e-3); delay(1.0e-4); if (TROSY[A]=='n') dec2rgpulse(pwN, one, 0.0, 0.0); zgradpulse(0.7*gzlvl0, 0.5e-3); decpwrf(rfst); txphase(t1); delay(5.0e-4); if ( dm3[B] == 'y' ) /* begins optional 2H decoupling */ { lk_hold(); dec3rgpulse(1/dmf3,one,10.0e-6,2.0e-6); dec3unblank(); dec3phase(zero); delay(2.0e-6); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); } rgpulse(calH*pw,t1,0.0,0.0); /* 1H pulse excitation */ txphase(zero); dec2phase(zero); zgradpulse(gzlvl0, gt0); delay(lambda - gt0); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); txphase(one); zgradpulse(gzlvl0, gt0); delay(lambda - gt0); rgpulse(pw, one, 0.0, 0.0); txphase(two); if (tpwrsf_t<4095.0) { obspower(tpwrs+6.0); if (TROSY[A] == 'n') { obspwrf(tpwrsf_t); shaped_pulse("H2Osinc_t", pwHs, two, 5.0e-5, 0.0); } else { obspwrf(tpwrsf_n); shaped_pulse("H2Osinc_n", pwHs, two, 5.0e-5, 0.0); } obspower(tpwr); obspwrf(4095.0); } else { obspower(tpwrs); if (TROSY[A] == 'n') shaped_pulse("H2Osinc_t", pwHs, two, 5.0e-5, 0.0); else shaped_pulse("H2Osinc_n", pwHs, two, 5.0e-5, 0.0); obspower(tpwr); } zgradpulse(gzlvl3, gt3); dec2phase(t3); delay(gstab); dec2rgpulse(calN*pwN, t3, 0.0, 0.0); txphase(zero); decphase(zero); /* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 RELAXATION xxxxxxxxxxxxxxxxxxxx */ if ( (T1[A]=='y') || (NHonly[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y') ) { dec2phase(one); zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */ delay(tNH - gt4 - 2.0*GRADIENT_DELAY); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, one, 0.0, 0.0); zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */ delay(tNH - gt4 - 2.0*GRADIENT_DELAY); } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ if (NHonly[A]=='y') { dec2rgpulse(pwN, one, 0.0, 0.0); dec2phase(three); zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */ delay(1.0e-4); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(1.0e-4 + gt0 + 2.0*GRADIENT_DELAY); dec2rgpulse(pwN, three, 0.0, 0.0); } if (T1[A]=='y') { dec2rgpulse(pwN, one, 0.0, 0.0); dec2phase(three); zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */ delay(2.5e-3 - gt0 - 2.0*GRADIENT_DELAY - pw); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(2.5e-3 - pw); if (T1[A]=='y') { ncyc = (100.0*relaxT); initval(ncyc,v4); if (ncyc > 0) {loop(v4,v5); delay(2.5e-3 - pw); rgpulse(2.0*pw, two, 0.0, 0.0); delay(2.5e-3 - pw); delay(2.5e-3 - pw); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(2.5e-3 - pw); endloop(v5);} } dec2rgpulse(pwN, three, 0.0, 0.0); } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ /* Theory suggests 8.0 is better than 2PI as RF */ /* field multiplier and experiment confirms this.*/ if (T1rho[A]=='y') /* Shift evolution of 2.0*pwN/PI for one pulse */ { /* at end left unrefocused as for normal sequence*/ delay(1.0/(8.0*slNrf) - pwN); dec2rgpulse(pwN, zero, 0.0, 0.0); dec2power(slNlvl); /* minimum 5ms spinlock to dephase */ dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); /* spins not locked */ sim3pulse(2.0*pw, 0.0, 2.0*pw, zero, zero, zero, 0.0, 0.0); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); ncyc = 100.0*relaxT; initval(ncyc,v4); if (ncyc > 0) {loop(v4,v5); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); sim3pulse(2.0*pw, 0.0, 2.0*pw, two, zero, zero, 0.0, 0.0); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); sim3pulse(2.0*pw, 0.0, 2.0*pw, zero, zero, zero, 0.0, 0.0); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); endloop(v5);} dec2power(pwNlvl); dec2rgpulse(pwN, zero, 0.0, 0.0); delay(1.0/(8.0*slNrf) + 2.0*pwN/PI - pwN); } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ if (T2[A]=='y') { dec2phase(zero); initval(0.0,v3); initval(180.0,v4); ncyc = 100.0*relaxT; initval(ncyc,v5); loop(v5,v6); initval(3.0,v7); loop(v7,v8); delay(0.625e-3 - pwN); dec2rgpulse(2.0*pwN, zero, 0.0, 0.0); delay(0.625e-3 - pwN); endloop(v8); delay(0.625e-3 - pwN - SAPS_DELAY); add(v4,v3,v3); obsstepsize(1.0); xmtrphase(v3); /* SAPS_DELAY */ dec2rgpulse(2.0*pwN, zero, 0.0, 0.0); delay(0.625e-3 - pwN - pw); rgpulse(2*pw, zero, 0.0, 0.0); delay(0.625e-3 - pwN - pw ); dec2rgpulse(2.0*pwN, zero, 0.0, 0.0); xmtrphase(zero); /* SAPS_DELAY */ delay(0.625e-3 - pwN - SAPS_DELAY); initval(3.0,v9); loop(v9,v10); delay(0.625e-3 - pwN); dec2rgpulse(2.0*pwN, zero, 0.0, 0.0); delay(0.625e-3 - pwN); endloop(v10); endloop(v6); } /* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */ txphase(zero); dec2phase(t9); if ( (NH2only[A]=='y') || (NHonly[A]=='y') || (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y') ) { delay(tau1); /* optional sech/tanh pulse in middle of t1 */ if (C13refoc[A]=='y') /* WFG_START_DELAY */ {decshaped_pulse("stC200", 1.0e-3, zero, 0.0, 0.0); delay(tNH - 1.0e-3 - WFG_START_DELAY - 2.0*pw);} else {delay(tNH - 2.0*pw);} rgpulse(2.0*pw, zero, 0.0, 0.0); if (tNH < gt1 + 1.99e-4) delay(gt1 + 1.99e-4 - tNH); delay(tau1); dec2rgpulse(2.0*pwN, t9, 0.0, 0.0); if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ txphase(t4); dec2phase(t10); if (tNH > gt1 + 1.99e-4) delay(tNH - gt1 - 2.0*GRADIENT_DELAY); else delay(1.99e-4 - 2.0*GRADIENT_DELAY); } else if (TROSY[A]=='y') { if ( (C13refoc[A]=='y') && (tau1 > 0.5e-3 + WFG2_START_DELAY) ) {delay(tau1 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */ decshaped_pulse("stC200", 1.0e-3, zero, 0.0, 0.0); delay(tau1 - 0.5e-3);} else delay(2.0*tau1); if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ delay(gstab - 2.0*GRADIENT_DELAY); dec2rgpulse(2.0*pwN, t9, 0.0, 0.0); txphase(three); /* now do a "flipdown" pulse (has different phase correction internally)*/ if (tpwrsf_d<4095.0) { delay(gt1 + gstab - pwHs - 1.0e-4 - 2.0*POWER_DELAY -2.0*PWRF_DELAY); obspwrf(tpwrsf_d); obspower(tpwrs+6.0); shaped_pulse("H2Osinc_d", pwHs, three, 5.0e-5, 0.0); obspower(tpwr); obspwrf(4095.0); } else { delay(gt1 + gstab - pwHs - 1.0e-4 - 2.0*POWER_DELAY); obspower(tpwrs); shaped_pulse("H2Osinc_d", pwHs, three, 5.0e-5, 0.0); obspower(tpwr); } txphase(t4); delay(5.0e-5); } else { /* fully-coupled spectrum */ if (dm2[C]=='n') {rgpulse(2.0*pw, zero, 0.0, 0.0); pw=0.0;} if ( (C13refoc[A]=='y') && (tau1 > 0.5e-3 + WFG2_START_DELAY) ) {delay(tau1 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */ simshaped_pulse("", "stC200", 2.0*pw, 1.0e-3, zero, zero, 0.0, 0.0); delay(tau1 - 0.5e-3); delay(gt1 + gstab);} else {delay(tau1); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(gt1 + gstab - 2.0*pw); delay(tau1);} pw=getval("pw"); dec2rgpulse(2.0*pwN, t9, 0.0, 0.0); if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ txphase(t4); dec2phase(t10); delay(gstab - 2.0*GRADIENT_DELAY); } if (T1rho[A]=='y') delay(POWER_DELAY); /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ if (TROSY[A]=='y') rgpulse(pw, t4, 0.0, 0.0); else sim3pulse(pw, 0.0, pwN, t4, zero, t10, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(3.7*gzlvl5, gt5); /*modified amp according to Frans Mulder and LEK suggestion */ if (TROSY[A]=='y') delay(lambda - 0.65*(pw + pwN) - gt5); else delay(lambda - 1.3*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(3.7*gzlvl5, gt5); txphase(one); dec2phase(t11); delay(lambda - 1.3*pwN - gt5); sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl5, gt5); delay(lambda - 1.3*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); dec2phase(t10); zgradpulse(gzlvl5, gt5); if (TROSY[A]=='y') delay(lambda - 1.6*pwN - gt5); else delay(lambda - 0.65*pwN - gt5); if (TROSY[A]=='y') dec2rgpulse(pwN, t10, 0.0, 0.0); else rgpulse(pw, zero, 0.0, 0.0); delay((gt1/10.0) + 1.0e-4 +gstab - 0.65*pw + 2.0*GRADIENT_DELAY + POWER_DELAY); if ( dm3[B] == 'y' ) /* turns off 2H decoupling */ { setstatus(DEC3ch, FALSE, 'c', FALSE, dmf3); dec3rgpulse(1/dmf3,three,2.0e-6,2.0e-6); dec3blank(); lk_autotrig(); /* resumes lock pulsing */ } rgpulse(2.0*pw, zero, 0.0, 0.0); dec2power(dpwr2); /* POWER_DELAY */ if (mag_flg[A] == 'y') magradpulse(icosel*gzcal*gzlvl2, 0.1*gt1); else zgradpulse(icosel*gzlvl2, 0.1*gt1); /* 2.0*GRADIENT_DELAY */ delay(gstab); rcvron(); statusdelay(C,1.0e-4); if (dm3[B] == 'y') {delay(1/dmf3); lk_sample();} setreceiver(t12); }