pulsesequence() { char shname1[MAXSTR], f1180[MAXSTR], f2180[MAXSTR], n15_flg[MAXSTR]; int icosel, t1_counter, t2_counter, ni2 = getval("ni2"), phase; double d2_init=0.0, d3_init=0.0, pwS1,pwS2,pwS3,pwS4,pwS5,pwS6, kappa, lambda = getval("lambda"), gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gzlvl3 = getval("gzlvl3"), gzlvl4 = getval("gzlvl4"), gzlvl5 = getval("gzlvl5"), gzlvl6 = getval("gzlvl6"), gt1 = getval("gt1"), gt3 = getval("gt3"), gt4 = getval("gt4"), gt5 = getval("gt5"), gt6 = getval("gt6"), gstab = getval("gstab"), scale = getval("scale"), sw1 = getval("sw1"), tpwrsf = getval("tpwrsf"), shlvl1, shpw1 = getval("shpw1"), pwClvl = getval("pwClvl"), pwNlvl = getval("pwNlvl"), pwN = getval("pwN"), dpwr2 = getval("dpwr2"), d2 = getval("d2"), t2a,t2b,halfT2, shbw = getval("shbw"), shofs = getval("shofs")-4.77, timeTN = getval("timeTN"), tau1 = getval("tau1"), tau2 = getval("tau2"), taunh = getval("taunh"); getstr("shname1", shname1); getstr("n15_flg",n15_flg); phase = (int) (getval("phase") + 0.5); settable(t1,4,phi1); settable(t2,4,phi2); settable(t3,1,phi3); settable(t5,1,phi5); settable(t14,4,phi14); settable(t15,4,phi15); settable(t24,4,phi24); settable(t25,4,phi25); /* INITIALIZE VARIABLES */ kappa = 5.4e-3; //shpw1 = pw*8.0; shlvl1 = tpwr; f1180[0] ='n'; f2180[0] ='n'; pwS1 = c13pulsepw("co", "ca", "sinc", 90.0); pwS2 = c13pulsepw("co", "ca", "sinc", 180.0); pwS3 = c13pulsepw("ca", "co", "square", 180.0); pwS4 = h_shapedpw("eburp2",shbw,shofs,zero, 0.0, 0.0); pwS6 = h_shapedpw("reburp",shbw,shofs,zero, 0.0, 0.0); pwS5 = h_shapedpw("pc9f",shbw,shofs,zero, 2.0e-6, 0.0); if(ix==1) printf("pwS2 %g pwS3 %g GRADIENT_DELAY %g POWER_DELAY %g PWRF_DELAY %g\n", pwS2,pwS3,2*GRADIENT_DELAY,4*POWER_DELAY,4*PWRF_DELAY); if (phase == 1) ; if (phase == 2) tsadd(t1,1,4); if ( phase2 == 2 ) { tsadd ( t3,2,4 ); tsadd ( t5,2,4 ); icosel = +1; } else icosel = -1; /* Set up f1180 */ tau1 = d2; if((f1180[A] == 'y') && (ni > 1.0)) { tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; } tau1 = tau1; /* Set up f2180 */ tau2 = d3; if((f2180[A] == 'y') && (ni2 > 1.0)) { tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; } tau2 = tau2; /************************************************************/ /* modification for phase-cycling in consecutive experiments*/ /* for kinetic measurements */ /************************************************************/ if( ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if(t1_counter % 2) { tsadd(t1,2,4); tsadd(t14,2,4); tsadd(t15,2,4);tsadd(t24,2,4); tsadd(t25,2,4); } if( ix == 1) d3_init = d3; t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 ); if(t2_counter % 2) { tsadd(t2,2,4); tsadd(t14,2,4); tsadd(t15,2,4);tsadd(t24,2,4); tsadd(t25,2,4); } /* Set up CONSTANT/SEMI-CONSTANT time evolution in N15 */ if (ni2 > 1) { halfT2 = 0.5*(ni2-1)/sw2; t2b = (double) t2_counter*((halfT2 - timeTN)/((double)(ni2-1))); if( ix==1 && halfT2 - timeTN > 0 ) printf("SCT mode on, max ni2=%g\n",timeTN*sw2*2+1); if(t2b < 0.0) t2b = 0.0; t2a = timeTN - tau2*0.5 + t2b; if(t2a < 0.2e-6) t2a = 0.0; } else { t2b = 0.0; t2a = timeTN - tau2*0.5; } status(A); rcvroff(); decpower(pwClvl); decoffset(dof); dec2power(pwNlvl); dec2offset(dof2); obspwrf(tpwrsf); decpwrf(4095.0); obsoffset(tof); set_c13offset("co"); dec2rgpulse(pwN*2.0,zero,0.0,0.0); zgradpulse(1.5*gzlvl4, gt4); delay(1.0e-4); lk_sample(); delay(d1-gt4); lk_hold(); h_shapedpulse("pc9f",shbw,shofs,zero, 2.0e-6, 0.0); delay(lambda-pwS5*0.5-pwS6*0.5); h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, one, zero, zero, 0.0, 0.0); delay(lambda-pwS5*0.5-pwS6*0.5); if(n15_flg[0]=='y') h_shapedpulse("pc9f_",shbw,shofs,three, 0.0, 0.0); else h_shapedpulse("pc9f_",shbw,shofs,one, 0.0, 0.0); obspower(shlvl1); /**************************************************************************/ dec2rgpulse(pwN,zero,0.0,0.0); zgradpulse(gzlvl4, gt4); delay(timeTN-pwS2*0.5-gt4); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl4, gt4); delay(timeTN-pwS2*0.5-gt4); dec2rgpulse(pwN,one,0.0,0.0); /**************************************************************************/ /* xxxxxxxxxxxxxxxxxxxxxx 13CO EVOLUTION xxxxxxxxxxxxxxxxxx */ obspower(tpwr); c13pulse("co", "ca", "sinc", 90.0, t1, 2.0e-6, 0.0); delay(tau1*0.5); sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); delay(tau1*0.5); c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 0.0, one, zero, zero, 2.0e-6, 0.0); if (pwN*2.0 > pwS3) delay(pwN*2.0-pwS3); c13pulse("co", "ca", "sinc", 90.0, zero, 2.0e-6, 0.0); /**************************************************************************/ dec2rgpulse(pwN,t2,0.0,0.0); delay(tau2*0.5); c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0); // delay(timeTN-pwS3-pwS2-gt1-1.0e-4); delay(timeTN-pwS3-pwS2-gt1-1.0e-4-2.0*GRADIENT_DELAY-4*POWER_DELAY-4*PWRF_DELAY-(4/PI)*pwN); zgradpulse(-gzlvl1, gt1); delay(1.0e-4); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); delay (t2b); dec2rgpulse (2.0*pwN, zero, 0.0, 0.0); delay (t2a); /**************************************************************************/ delay(gt1/10.0+1.0e-4); h_shapedpulse("eburp2_",shbw,shofs,t3, 2.0e-6, 0.0); zgradpulse(gzlvl5, gt5); delay(lambda-pwS6*0.5-pwS4*scale- gt5); h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); delay(lambda-pwS6*0.5-pwS4*scale- gt5); h_shapedpulse("eburp2",shbw,shofs,zero, 0.0, 0.0); delay(gt1/10.0+1.0e-4); dec2rgpulse(pwN,one,0.0,0.0); zgradpulse(gzlvl6, gt6); txphase(zero); delay(lambda-pwS6*0.5-gt6); h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl6, gt6); delay(lambda-pwS6*0.5-gt6); dec2rgpulse(pwN,t5,0.0,0.0); /**************************************************************************/ zgradpulse(-icosel*gzlvl2, gt1/10.0); dec2power(dpwr2); /* POWER_DELAY */ lk_sample(); if (n15_flg[0] =='y') { if (phase2==1) setreceiver(t14); else setreceiver(t15); } else { if (phase2==1) setreceiver(t24); else setreceiver(t25); } rcvron(); statusdelay(C,1.0e-4 ); }
pulsesequence() { /* DECLARE AND LOAD VARIABLES */ char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */ f2180[MAXSTR], /* Flag to start t2 @ halfdwell */ mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */ TROSY[MAXSTR]; /* To check for TROSY flag */ int icosel, /* used to get n and p type */ t1_counter, /* used for states tppi in t1 */ t2_counter, /* used for states tppi in t2 */ ni2 = getval("ni2"); double p_d, rfd, ncyc, COmix = getval("COmix"), p_trim, rftrim, tau1, /* t1 delay */ tau2, /* t2 delay */ timeTN = getval("timeTN"), /* constant time for 15N evolution */ kappa = 5.4e-3, lambda = 2.4e-3, 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 */ bw, ofs, ppm, /* bandwidth, offset, ppm - temporary Pbox parameters */ /* the following pulse lengths for SLP pulses are automatically calculated */ /* by the macro "biocal". SLP pulse shapes, "offC3" etc are called */ /* directly from your shapelib. */ pwC3 = getval("pwC3"), /*180 degree pulse at Ca(56ppm) null at CO(174ppm) */ pwC3a, /* pwC3a=pwC3, but not set to zero when pwC3=0 */ phshift3, /* phase shift induced on CO by pwC3 ("offC3") pulse */ pwZ, /* the largest of pwC3 and 2.0*pwN */ pwZ1, /* the largest of pwC3a and 2.0*pwN for 1D experiments */ pwC6, /* 90 degree selective sinc pulse on CO(174ppm) */ pwC8, /* 180 degree selective sinc pulse on CO(174ppm) */ rf3, /* fine power for the pwC3 ("offC3") pulse */ rf6, /* fine power for the pwC6 ("offC6") pulse */ rf8, /* fine power for the pwC8 ("offC8") pulse */ compH = getval("compH"), /* adjustment for C13 amplifier compression */ compC = getval("compC"), /* adjustment for C13 amplifier compression */ pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */ tpwrsf = getval("tpwrsf"), /* fine power adjustment for flipback */ tpwrs, /* power for the pwHs ("H2Osinc") pulse */ pwHd, /* H1 90 degree pulse length at tpwrd */ tpwrd, /* rf for WALTZ decoupling */ waltzB1 = getval("waltzB1"), /* waltz16 field strength (in Hz) */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ sw1 = getval("sw1"), sw2 = getval("sw2"), gt1 = getval("gt1"), /* coherence pathway gradients */ gzcal = getval("gzcal"), /* g/cm to DAC conversion factor */ 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"), gzlvl6 = getval("gzlvl6"); getstr("f1180",f1180); getstr("f2180",f2180); getstr("mag_flg",mag_flg); getstr("TROSY",TROSY); /* LOAD PHASE TABLE */ settable(t3,2,phi3); settable(t4,1,phx); settable(t5,4,phi5); settable(t8,1,phx); settable(t9,8,phi9); settable(t10,1,phx); settable(t11,1,phy); settable(t12,4,rec); /* INITIALIZE VARIABLES */ if( dpwrf < 4095 ) { printf("reset dpwrf=4095 and recalibrate C13 90 degree pulse"); psg_abort(1); } /* maximum fine power for pwC pulses */ rf0 = 4095.0; setautocal(); /* activate auto-calibration */ if (autocal[0] == 'n') { /* offC3 - 180 degree pulse on Ca, null at CO 118ppm away */ pwC3a = getval("pwC3a"); rf3 = (compC*4095.0*pwC*2.0)/pwC3a; rf3 = (int) (rf3 + 0.5); /* 90 degree one-lobe sinc pulse on CO, null at Ca 118ppm away */ pwC6 = getval("pwC6"); rf6 = (compC*4095.0*pwC*1.69)/pwC6; /* needs 1.69 times more */ rf6 = (int) (rf6 + 0.5); /* power than a square pulse */ /* 180 degree one-lobe sinc pulse on CO, null at Ca 118ppm away */ pwC8 = getval("pwC8"); rf8 = (compC*4095.0*pwC*2.0*1.65)/pwC8; /* needs 1.65 times more */ rf8 = (int) (rf8 + 0.5); /* power than a square pulse */ /* 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 and pulse time for WALTZ 1H decoupling */ pwHd = 1/(4.0 * waltzB1) ; tpwrd = tpwr - 20.0*log10(pwHd/(compH*pw)); tpwrd = (int) (tpwrd + 0.5); } else /* if autocal = 'y'(yes), 'q'(quiet), 'r'(read) or 's'(semi) */ { if(FIRST_FID) /* make shapes */ { ppm = getval("dfrq"); bw = 118.0*ppm; ofs = -bw; offC3 = pbox_make("offC3", "square180n", bw, ofs, compC*pwC, pwClvl); offC6 = pbox_make("offC6", "sinc90n", bw, 0.0, compC*pwC, pwClvl); offC8 = pbox_make("offC8", "sinc180n", bw, 0.0, compC*pwC, pwClvl); H2Osinc = pbox_Rsh("H2Osinc", "sinc90", pwHs, 0.0, compH*pw, tpwr); wz16 = pbox_Dcal("WALTZ16", 2.8*waltzB1, 0.0, compH*pw, tpwr); ofs_check(H1ofs, C13ofs, N15ofs, H2ofs); } pwC3a = offC3.pw; rf3 = offC3.pwrf; /* set up parameters */ pwC6 = offC6.pw; rf6 = offC6.pwrf; pwC8 = offC8.pw; rf8 = offC8.pwrf; pwHs = H2Osinc.pw; tpwrs = H2Osinc.pwr-1.0; /* 1dB correction applied */ tpwrd = wz16.pwr; pwHd = 1.0/wz16.dmf; } if (tpwrsf < 4095.0) tpwrs = tpwrs + 6.0; /* the pwC3 pulse at the middle of t1 */ if ((ni2 > 0.0) && (ni == 1.0)) ni = 0.0; if (pwC3a > 2.0*pwN) pwZ = pwC3a; else pwZ = 2.0*pwN; if ((pwC3==0.0) && (pwC3a>2.0*pwN)) pwZ1=pwC3a-2.0*pwN; else pwZ1=0.0; if ( ni > 1 ) pwC3 = pwC3a; if ( pwC3 > 0 ) phshift3 = 48.0; else phshift3 = 0.0; /* dipsi-3 decoupling on COCO */ p_trim = 1/(4*5000*(sfrq/600.0)); /* 5 kHz trim pulse at 600MHz as per Bax */ p_d = (5.0)/(9.0*4.0*2800.0*(sfrq/600.0)); /* 2.8 kHz DIPSI-3 at 600MHz as per Bax*/ rftrim = (compC*4095.0*pwC)/p_trim; rftrim = (int)(rftrim+0.5); rfd = (compC*4095.0*pwC*5.0)/(p_d*9.0); rfd = (int) (rfd + 0.5); ncyc = ((COmix - 0.002)/51.8/4/p_d); ncyc = (int) (ncyc + 0.5); initval(ncyc,v9); /* 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 ( dpwr2 > 50 ) { printf("dpwr2 too large! recheck value "); psg_abort(1);} if ( pw > 50.0e-6 ) { printf(" pw too long ! recheck value "); psg_abort(1);} if ( (pwN > 100.0e-6) && (ni>1 || ni2>1)) { printf(" pwN too long! recheck value "); psg_abort(1);} if ( TROSY[A] == 'y') { printf(" TROSY option is not implemented"); psg_abort(1);} /* PHASES AND INCREMENTED TIMES */ /* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */ if (phase1 == 2) tsadd(t3,1,4); 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; } /* 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); rcvroff(); obspower(tpwr); decpower(pwClvl); dec2power(pwNlvl); decpwrf(rf0); obsoffset(tof); 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); txphase(zero); obspower(tpwrs); if (tpwrsf<4095.0) obspwrf(tpwrsf); shaped_pulse("H2Osinc", pwHs, zero, 5.0e-4, 0.0); obspower(tpwrd); if (tpwrsf<4095.0) obspwrf(4095.0); zgradpulse(gzlvl3, gt3); delay(2.0e-4); dec2rgpulse(pwN, zero, 0.0, 0.0); txphase(one); delay(kappa - pwHd - 2.0e-6 - PRG_START_DELAY); rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); /* PRG_START_DELAY */ xmtron(); decphase(zero); dec2phase(zero); decpwrf(rf8); delay(timeTN - kappa - WFG3_START_DELAY); /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC8", "", 0.0, pwC8, 2.0*pwN, zero, zero, zero, 0.0, 0.0); decphase(t3); decpwrf(rf6); delay(timeTN); dec2rgpulse(pwN, zero, 0.0, 0.0); xmtroff(); obsprgoff(); rgpulse(pwHd,three,2.0e-6,0.0); zgradpulse(gzlvl3, gt3); delay(2.0e-4); /***************************************************************/ /* The sequence is different from here with respect to ghn_co **/ /***************************************************************/ rgpulse(pwHd,one,2.0e-6,0.0); /* H1 decoupler is turned on */ txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); xmtron(); decshaped_pulse("offC6", pwC6, t3, 0.0, 0.0); decphase(zero); /* Refocus CO, evolve CO, spinlock CO and defocus CO */ delay(timeTN - tau1/2 - 0.6*pwC6 - WFG3_START_DELAY); decpwrf(rf8); sim3shaped_pulse("", "offC8","",0.0,pwC8, 2.0*pwN, zero,zero,zero,0.0,0.0); decpwrf(rf3); delay(timeTN - WFG3_STOP_DELAY - WFG_START_DELAY - pwC3a/2); decshaped_pulse("offC3",pwC3a,zero,0.0,0.0); if (tau1 > 0) delay(tau1/2 - WFG_STOP_DELAY - pwC3a/2 - 2.0e-6); else delay(tau1/2); /*******DO SPINLOCK ********/ decpwrf(rftrim); decrgpulse(0.002,zero,2.0e-6,0.0); decpwrf(rfd); starthardloop(v9); decrgpulse(6.4*p_d,zero,0.0,0.0); decrgpulse(8.2*p_d,two,0.0,0.0); decrgpulse(5.8*p_d,zero,0.0,0.0); decrgpulse(5.7*p_d,two,0.0,0.0); decrgpulse(0.6*p_d,zero,0.0,0.0); decrgpulse(4.9*p_d,two,0.0,0.0); decrgpulse(7.5*p_d,zero,0.0,0.0); decrgpulse(5.3*p_d,two,0.0,0.0); decrgpulse(7.4*p_d,zero,0.0,0.0); decrgpulse(6.4*p_d,two,0.0,0.0); decrgpulse(8.2*p_d,zero,0.0,0.0); decrgpulse(5.8*p_d,two,0.0,0.0); decrgpulse(5.7*p_d,zero,0.0,0.0); decrgpulse(0.6*p_d,two,0.0,0.0); decrgpulse(4.9*p_d,zero,0.0,0.0); decrgpulse(7.5*p_d,two,0.0,0.0); decrgpulse(5.3*p_d,zero,0.0,0.0); decrgpulse(7.4*p_d,two,0.0,0.0); decrgpulse(6.4*p_d,two,0.0,0.0); decrgpulse(8.2*p_d,zero,0.0,0.0); decrgpulse(5.8*p_d,two,0.0,0.0); decrgpulse(5.7*p_d,zero,0.0,0.0); decrgpulse(0.6*p_d,two,0.0,0.0); decrgpulse(4.9*p_d,zero,0.0,0.0); decrgpulse(7.5*p_d,two,0.0,0.0); decrgpulse(5.3*p_d,zero,0.0,0.0); decrgpulse(7.4*p_d,two,0.0,0.0); decrgpulse(6.4*p_d,zero,0.0,0.0); decrgpulse(8.2*p_d,two,0.0,0.0); decrgpulse(5.8*p_d,zero,0.0,0.0); decrgpulse(5.7*p_d,two,0.0,0.0); decrgpulse(0.6*p_d,zero,0.0,0.0); decrgpulse(4.9*p_d,two,0.0,0.0); decrgpulse(7.5*p_d,zero,0.0,0.0); decrgpulse(5.3*p_d,two,0.0,0.0); decrgpulse(7.4*p_d,zero,0.0,0.0); endhardloop(); decpwrf(4095.0); /* End of spinlock */ delay(timeTN - WFG3_START_DELAY); decpwrf(rf8); sim3shaped_pulse("","offC8","",0.0,pwC8,2*pwN,zero,zero,zero,0.0,0.0); decpwrf(rf6); delay(timeTN - WFG3_STOP_DELAY); /***************************************************************/ /* The sequence is same as ghn_co from this point ********/ /***************************************************************/ decshaped_pulse("offC6", pwC6, t5, 0.0, 0.0); /* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */ dec2phase(t8); zgradpulse(gzlvl4, gt4); txphase(one); dcplrphase(zero); delay(2.0e-4); dec2rgpulse(pwN, t8, 0.0, 0.0); decphase(zero); dec2phase(t9); decpwrf(rf8); delay(timeTN - WFG3_START_DELAY - tau2); /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC8", "", 0.0, pwC8, 2.0*pwN, zero, zero, t9, 0.0, 0.0); dec2phase(t10); decpwrf(rf3); if (tau2 > kappa) { delay(timeTN - pwC3a - WFG_START_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); delay(kappa - gt1 - 2.0*GRADIENT_DELAY - 1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); } else if (tau2 > (kappa - pwC3a - WFG_START_DELAY)) { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); /* WFG_START_DELAY */ decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(kappa -pwC3a -WFG_START_DELAY -gt1 -2.0*GRADIENT_DELAY -1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); } else if (tau2 > gt1 + 2.0*GRADIENT_DELAY + 1.0e-4) { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); delay(kappa - tau2 - pwC3a - WFG_START_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(tau2 - gt1 - 2.0*GRADIENT_DELAY - 1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); } else { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); delay(kappa-tau2-pwC3a-WFG_START_DELAY-gt1-2.0*GRADIENT_DELAY-1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(tau2); } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ sim3pulse(pw, 0.0, pwN, t4, zero, t10, 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); zgradpulse(gzlvl5, gt5); txphase(one); dec2phase(t11); delay(lambda - 1.3*pwN - gt5); sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl6, 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(gzlvl6, gt5); delay(lambda - 0.65*pwN - gt5); rgpulse(pw, zero, 0.0, 0.0); delay((gt1/10.0) + 1.0e-4 +gstab - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY); rgpulse(2.0*pw, zero, 0.0,0.0); dec2power(dpwr2); /* POWER_DELAY */ if (mag_flg[A] == 'y') magradpulse(icosel*gzcal*gzlvl2, gt1/10.0); else zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */ delay(gstab); rcvron(); statusdelay(C,1.0e-4); setreceiver(t12); }
pulsesequence() { char shname1[MAXSTR], f1180[MAXSTR], f2180[MAXSTR], SE_flg[MAXSTR], href_flg[MAXSTR]; int icosel = 0, t1_counter, t2_counter, ni2 = getval("ni2"), phase; double d2_init=0.0, d3_init=0.0, pwS1,pwS2,pwS3,pwS4,pwS5,pwS6, lambda = getval("lambda"), gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gzlvl3 = getval("gzlvl3"), gzlvl5 = getval("gzlvl5"), gzlvl6 = getval("gzlvl6"), gt1 = getval("gt1"), /* gt2 = getval("gt2"), */ gt3 = getval("gt3"), gt5 = getval("gt5"), gt6 = getval("gt6"), gstab = getval("gstab"), shlvl1 = getval("shlvl1"), shpw1 = getval("shpw1"), pwClvl = getval("pwClvl"), pwNlvl = getval("pwNlvl"), pwN = getval("pwN"), dpwr2 = getval("dpwr2"), d2 = getval("d2"), timeTN = getval("timeTN"), tau1 = getval("tau1"), tau2 = getval("tau2"), taunh = getval("taunh"); getstr("shname1", shname1); getstr("SE_flg",SE_flg); getstr("f1180",f1180); getstr("f2180",f2180); getstr("href_flg",href_flg); phase = (int) (getval("phase") + 0.5); settable(t1,4,phi1); settable(t3,4,phi3); settable(t5,4,phi5); settable(t10,1,phi10); settable(t12,4,phi12); settable(t13,4,phi13); /* INITIALIZE VARIABLES */ pwS1 = c13pulsepw("co", "ca", "sinc", 90.0); pwS2 = c13pulsepw("co", "ca", "sinc", 180.0); pwS3 = c13pulsepw("ca", "co", "square", 180.0); pwS4 = h_shapedpw("eburp2",4.0,3.5,zero, 0.0, 0.0); pwS6 = h_shapedpw("reburp",4.0,3.5,zero, 0.0, 0.0); pwS5 = h_shapedpw("pc9f",4.0,3.5,zero, 2.0e-6, 0.0); if (SE_flg[0] == 'y') { if ( ni2*1/(sw2)/2.0 > (timeTN-pwS2*0.5-pwS4)) { printf(" ni2 is too big. Make ni2 equal to %d or less.\n", ((int)((timeTN-pwS2*0.5-pwS4)*2.0*sw2))); psg_abort(1);} } else { if ( ni2*1/(sw2)/2.0 > (timeTN-pwS2*0.5)) { printf(" ni2 is too big. Make ni2 equal to %d or less.\n", ((int)((timeTN-pwS2*0.5)*2.0*sw2))); psg_abort(1);} } if (phase == 1) ; if (phase == 2) tsadd(t1,1,4); if (SE_flg[0] =='y') { if (phase2 == 2) {tsadd(t10,2,4); icosel = +1;} else icosel = -1; } else { if (phase2 == 2) {tsadd(t3,1,4);tsadd(t5,1,4); icosel=1;} } tau1 = d2; if((f1180[A] == 'y') ) { tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; } tau1 = tau1; tau2 = d3; if((f2180[A] == 'y') ) { tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; } tau2 = tau2; if( ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if(t1_counter % 2) { tsadd(t1,2,4); tsadd(t12,2,4); tsadd(t13,2,4); } if( ix == 1) d3_init = d3; t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 ); if(t2_counter % 2) { tsadd(t3,2,4); tsadd(t5,2,4);tsadd(t12,2,4); tsadd(t13,2,4); } status(A); rcvroff(); decpower(pwClvl); decoffset(dof); dec2power(pwNlvl); dec2offset(dof2); decpwrf(4095.0); obsoffset(tof); set_c13offset("co"); zgradpulse(gzlvl6, gt6); delay(1.0e-4); delay(d1-gt6); lk_hold(); h_shapedpulse("pc9f",4.0,3.5,zero, 2.0e-6, 0.0); delay(lambda-pwS5*0.5-pwS6*0.4); h_sim3shapedpulse("reburp",4.0,3.5,0.0,2.0*pwN, one, zero, zero, 0.0, 0.0); delay(lambda-pwS5*0.5-pwS6*0.4); h_shapedpulse("pc9f_",4.0,3.5,one, 0.0, 0.0); obspower(shlvl1); /**************************************************************************/ dec2rgpulse(pwN,zero,0.0,0.0); zgradpulse(gzlvl3, gt3); delay(timeTN-pwS2*0.5-gt3); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); if (href_flg[0] == 'y') { delay(timeTN-pwS2*0.5-taunh*0.5-shpw1); shaped_pulse(shname1,shpw1,two,0.0,0.0); zgradpulse(gzlvl3, gt3); delay(taunh*0.5-gt3); dec2rgpulse(pwN,zero,0.0,0.0); } else { delay(timeTN-pwS2*0.5-taunh*0.5); zgradpulse(gzlvl3, gt3); delay(taunh*0.5-gt3); dec2rgpulse(pwN,one,0.0,0.0); } /**************************************************************************/ /* xxxxxxxxxxxxxxxxxxxxxx 13CO EVOLUTION xxxxxxxxxxxxxxxxxx */ /**************************************************************************/ c13pulse("co", "ca", "sinc", 90.0, t1, 2.0e-6, 0.0); delay(tau1*0.5); sim3_c13pulse(shname1, "ca", "co", "square", "", shpw1, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); delay(tau1*0.5); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 0.0, one, zero, zero, 2.0e-6, 0.0); if (pwN*2.0 > pwS3) delay(pwN*2.0-pwS3); c13pulse("co", "ca", "sinc", 90.0, zero, 0.0, 0.0); /**************************************************************************/ obspower(tpwr); if (href_flg[0] == 'y') { shaped_pulse(shname1,shpw1,two,0.0,0.0); dec2rgpulse(pwN,t3,0.0,0.0); } else dec2rgpulse(pwN,t5,0.0,0.0); if (SE_flg[0] == 'y') { if (href_flg[0] == 'y') { delay(tau2*0.5); c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0); delay(taunh*0.5-pwS3); shaped_pulse(shname1,shpw1,two,0.0,0.0); delay(timeTN-pwS2*0.5-shpw1-taunh*0.5-gt1-1.0e-4); } else { delay(tau2*0.5); sim_c13pulse(shname1,"ca", "co", "square",shpw1, 180.0, two,zero, 0.0, 0.0); if (shpw1 >= pwS3) delay(taunh*0.5-shpw1); else delay(taunh*0.5-pwS3); delay(timeTN-pwS2*0.5-taunh*0.5-gt1-1.0e-4); } zgradpulse(-gzlvl1, gt1); delay(1.0e-4); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); delay(timeTN-pwS2*0.5-tau2*0.5-pwS4); h_shapedpulse("eburp2",4.0,3.5,zero, 2.0e-6, 0.0); dec2rgpulse(pwN, t10, 0.0, 0.0); } else { if (href_flg[0] == 'y') { delay(tau2*0.5); c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0); delay(taunh*0.5-pwS3); shaped_pulse(shname1,shpw1,two,0.0,0.0); delay(timeTN-pwS2*0.5-shpw1-taunh*0.5); } else { delay(tau2*0.5); sim_c13pulse(shname1,"ca", "co", "square",shpw1, 180.0, two,zero, 0.0, 0.0); if (shpw1 >= pwS3) delay(taunh*0.5-shpw1); else delay(taunh*0.5-pwS3); delay(timeTN-pwS2*0.5-taunh*0.5); } sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); delay(timeTN-pwS2*0.5-tau2*0.5); dec2rgpulse(pwN, zero, 0.0, 0.0); } /**************************************************************************/ if (SE_flg[0] == 'y') { zgradpulse(gzlvl5, gt5); delay(lambda-pwS6*0.4 - gt5); h_sim3shapedpulse("reburp",4.0,3.5,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); delay(lambda-pwS6*0.4 - gt5); dec2rgpulse(pwN, one, 0.0, 0.0); h_shapedpulse("eburp2_",4.0,3.5,one, 0.0, 0.0); txphase(zero); dec2phase(zero); delay(lambda-pwS4*0.5-pwS6*0.4); h_sim3shapedpulse("reburp",4.0,3.5,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0); dec2phase(t10); delay(lambda-pwS4*0.5-pwS6*0.4); h_shapedpulse("eburp2",4.0,3.5,zero, 0.0, 0.0); delay((gt1/10.0) + 1.0e-4 +gstab + 2.0*GRADIENT_DELAY + POWER_DELAY); h_shapedpulse("reburp",4.0,3.5,zero, 0.0, 0.0); zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */ delay(gstab); } else { h_shapedpulse("eburp2",4.0,3.5,zero, 2.0e-6, 0.0); zgradpulse(gzlvl5, gt5); delay(lambda-pwS6*0.4 - gt5); h_sim3shapedpulse("reburp",4.0,3.5,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); delay(lambda-pwS6*0.4 - gt5-POWER_DELAY-1.0e-4); } dec2power(dpwr2); /* POWER_DELAY */ lk_sample(); if (SE_flg[0] == 'y') setreceiver(t13); else setreceiver(t12); rcvron(); statusdelay(C,1.0e-4 ); }
void pulsesequence() { /* DECLARE AND LOAD VARIABLES */ char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */ f2180[MAXSTR], /* Flag to start t2 @ halfdwell */ mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */ TROSY[MAXSTR]; /* do TROSY on N15 and H1 */ int icosel, /* used to get n and p type */ t1_counter=getval("t1_counter"), /* used for states tppi in t1 */ t2_counter=getval("t2_counter"), /* used for states tppi in t2 */ nli = getval("nli"), nli2 = getval("nli2"); double tau1, /* t1 delay */ tau2, /* t2 delay */ timeTN = getval("timeTN"), /* constant time for 15N evolution */ kappa = 5.4e-3, lambda = 2.4e-3, 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 */ /* the following pulse lengths for SLP pulses are automatically calculated */ /* by the macro "proteincal". SLP pulse shapes, "offC3" etc are called */ /* directly from your shapelib. */ pwC3 = getval("pwC3"), /*180 degree pulse at Ca(56ppm) null at CO(174ppm) */ pwC3a = getval("pwC3a"), /* pwC3a=pwC3, but not set to zero when pwC3=0 */ phshift3, /* phase shift induced on CO by pwC3 ("offC3") pulse */ pwZ, /* the largest of pwC3 and 2.0*pwN */ pwZ1, /* the largest of pwC3a and 2.0*pwN for 1D experiments */ pwC6 = getval("pwC6"), /* 90 degree selective sinc pulse on CO(174ppm) */ pwC8 = getval("pwC8"), /* 180 degree selective sinc pulse on CO(174ppm) */ rf3, /* fine power for the pwC3 ("offC3") pulse */ rf6, /* fine power for the pwC6 ("offC6") pulse */ rf8, /* fine power for the pwC8 ("offC8") pulse */ compH = getval("compH"), /* adjustment for C13 amplifier compression */ compC = getval("compC"), /* adjustment for C13 amplifier compression */ pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */ tpwrsf = getval("tpwrsf"), /* fine power for pwHs pulse */ tpwrs, /* power for the pwHs ("H2Osinc") pulse */ pwHd, /* H1 90 degree pulse length at tpwrd */ tpwrd, /* rf for WALTZ decoupling */ waltzB1 = getval("waltzB1"), /* waltz16 field strength (in Hz) */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ sw1 = getval("sw1"), sw2 = getval("sw2"), gt1 = getval("gt1"), /* coherence pathway gradients */ gzcal = getval("gzcal"), /* g/cm to DAC conversion factor */ 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"), gzlvl6 = getval("gzlvl6"); getstr("f1180",f1180); getstr("f2180",f2180); getstr("mag_flg",mag_flg); 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 */ if( dpwrf < 4095 ) { printf("reset dpwrf=4095 and recalibrate C13 90 degree pulse"); psg_abort(1); } /* maximum fine power for pwC pulses */ rf0 = 4095.0; /* 180 degree pulse on Ca, null at CO 118ppm away */ rf3 = (compC*4095.0*pwC*2.0)/pwC3a; rf3 = (int) (rf3 + 0.5); /* the pwC3 pulse at the middle of t1 */ if ((nli2 > 0.0) && (nli == 1.0)) nli = 0.0; if (pwC3a > 2.0*pwN) pwZ = pwC3a; else pwZ = 2.0*pwN; if ((pwC3==0.0) && (pwC3a>2.0*pwN)) pwZ1=pwC3a-2.0*pwN; else pwZ1=0.0; if ( nli > 1 ) pwC3 = pwC3a; if ( pwC3 > 0 ) phshift3 = 48.0; else phshift3 = 0.0; /* 90 degree one-lobe sinc pulse on CO, null at Ca 118ppm away */ rf6 = (compC*4095.0*pwC*1.69)/pwC6; /* needs 1.69 times more */ rf6 = (int) (rf6 + 0.5); /* power than a square pulse */ /* 180 degree one-lobe sinc pulse on CO, null at Ca 118ppm away */ rf8 = (compC*4095.0*pwC*2.0*1.65)/pwC8; /* needs 1.65 times more */ rf8 = (int) (rf8 + 0.5); /* power than a square pulse */ /* 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 and pulse time for WALTZ 1H decoupling */ pwHd = 1/(4.0 * waltzB1) ; tpwrd = tpwr - 20.0*log10(pwHd/(compH*pw)); tpwrd = (int) (tpwrd + 0.5); /* CHECK VALIDITY OF PARAMETER RANGES */ if ( 0.5*nli2*1/(sw2) > timeTN - WFG3_START_DELAY) { printf(" nli2 is too big. Make nli2 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 ( dpwr2 > 46 ) { printf("dpwr2 too large! recheck value "); psg_abort(1);} if ( pw > 50.0e-6 ) { printf(" pw too long ! recheck value "); psg_abort(1);} if ( (pwN > 100.0e-6) && (nli>1 || nli2>1)) { 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 */ if( ix == 1) d2_init = d2; tau1 = d2_init + (t1_counter) / sw1; if((f1180[A] == 'y') && (nli > 1.0)) { tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; } tau1 = tau1/2.0; /* Set up f2180 */ if( ix == 1) d3_init = d3; tau2 = d3_init + (t2_counter) / sw2; if((f2180[A] == 'y') && (nli2 > 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(t1_counter % 2) { tsadd(t3,2,4); tsadd(t12,2,4); } if(t2_counter % 2) { tsadd(t8,2,4); tsadd(t12,2,4); } /* BEGIN PULSE SEQUENCE */ status(A); delay(d1); rcvroff(); obspower(tpwr); decpower(pwClvl); dec2power(pwNlvl); decpwrf(rf0); obsoffset(tof); txphase(zero); delay(1.0e-5); if (TROSY[A] == 'n') dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy N15 and C13 magnetization*/ decrgpulse(pwC, zero, 0.0, 0.0); zgradpulse(gzlvl0, 0.5e-3); delay(1.0e-4); if (TROSY[A] == 'n') dec2rgpulse(pwN, one, 0.0, 0.0); decrgpulse(pwC, zero, 0.0, 0.0); zgradpulse(0.7*gzlvl0, 0.5e-3); delay(5.0e-4); 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 (tpwrsf < 4095.0) {obspwrf(tpwrsf); tpwrs=tpwrs+6.0;} obspower(tpwrs); if (TROSY[A]=='y') {txphase(two); shaped_pulse("H2Osinc", pwHs, two, 5.0e-4, 0.0); obspower(tpwr); obspwrf(4095.0); 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); decpwrf(rf8); delay(timeTN - 0.5*kappa - WFG3_START_DELAY); } else {txphase(zero); shaped_pulse("H2Osinc", pwHs, zero, 5.0e-4, 0.0); obspower(tpwrd); obspwrf(4095.0); zgradpulse(gzlvl3, gt3); delay(2.0e-4); dec2rgpulse(pwN, zero, 0.0, 0.0); txphase(one); delay(kappa - pwHd - 2.0e-6 - PRG_START_DELAY); rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); /* PRG_START_DELAY */ xmtron(); decphase(zero); dec2phase(zero); decpwrf(rf8); delay(timeTN - kappa - WFG3_START_DELAY); } /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC8", "", 0.0, pwC8, 2.0*pwN, zero, zero, zero, 0.0, 0.0); decphase(t3); decpwrf(rf6); delay(timeTN); dec2rgpulse(pwN, zero, 0.0, 0.0); if (TROSY[A]=='n') {xmtroff(); obsprgoff(); rgpulse(pwHd,three,2.0e-6,0.0);} zgradpulse(gzlvl3, gt3); delay(2.0e-4); decshaped_pulse("offC6", pwC6, t3, 0.0, 0.0); decphase(zero); /* xxxxxxxxxxxxxxxxxxxxxx 13CO EVOLUTION xxxxxxxxxxxxxxxxxx */ if ((nli>1.0) && (tau1>0.0)) /* total 13C evolution equals d2 exactly */ { /* 13C evolution during pwC6 is at 60% rate */ decpwrf(rf3); if(tau1 - 0.6*pwC6 - WFG3_START_DELAY - 0.5*pwZ > 0.0) { delay(tau1 - 0.6*pwC6 - WFG3_START_DELAY - 0.5*pwZ); /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC3", "", 0.0, pwC3a, 2.0*pwN, zero, zero, zero, 0.0, 0.0); initval(phshift3, v3); decstepsize(1.0); dcplrphase(v3); /* SAPS_DELAY */ delay(tau1 - 0.6*pwC6 - SAPS_DELAY - 0.5*pwZ- WFG_START_DELAY - 2.0e-6); } else { initval(180.0, v3); decstepsize(1.0); dcplrphase(v3); /* SAPS_DELAY */ delay(2.0*tau1 - 2.0*0.6*pwC6 - SAPS_DELAY - WFG_START_DELAY - 2.0e-6); } } else if ((nli==1.0) && (pwC3==1.0e-6)) /* 13CO evolution for dof calib. */ { decpwrf(rf8); delay((1.0/(dfrq*80.0)) + 2.0e-6); /* WFG_START_DELAY */ decshaped_pulse("offC8", pwC8, zero, 0.0, 0.0); } else if (nli==1.0) /* special 1D check of pwC3 phase enabled when nli=1 */ { decpwrf(rf3); delay(10.0e-6 + SAPS_DELAY + 0.5*pwZ1 + WFG_START_DELAY); /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC3", "", 0.0, pwC3, 2.0*pwN, zero, zero, zero, 2.0e-6 , 0.0); initval(phshift3, v3); decstepsize(1.0); dcplrphase(v3); /* SAPS_DELAY */ delay(10.0e-6 + WFG3_START_DELAY + 0.5*pwZ1); } else /* 13CO evolution refocused for 1st increment, or when nli=0 */ { decpwrf(rf8); delay(12.0e-6); /* WFG_START_DELAY */ decshaped_pulse("offC8", pwC8, zero, 0.0, 0.0); delay(10.0e-6); } decphase(t5); decpwrf(rf6); delay(2.0e-6); /* WFG_START_DELAY */ decshaped_pulse("offC6", pwC6, t5, 0.0, 0.0); /* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */ dec2phase(t8); zgradpulse(gzlvl4, gt4); txphase(one); dcplrphase(zero); delay(2.0e-4); if (TROSY[A]=='n') {rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); xmtron();} dec2rgpulse(pwN, t8, 0.0, 0.0); decphase(zero); dec2phase(t9); decpwrf(rf8); delay(timeTN - WFG3_START_DELAY - tau2); /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC8", "", 0.0, pwC8, 2.0*pwN, zero, zero, t9, 0.0, 0.0); dec2phase(t10); decpwrf(rf3); if (TROSY[A]=='y') { if (tau2 > gt1 + 2.0*GRADIENT_DELAY + 1.5e-4 + pwHs) { txphase(three); delay(timeTN - pwC3a - WFG_START_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(tau2 - gt1 - 2.0*GRADIENT_DELAY - 1.5e-4 - pwHs); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwrs); if (tpwrsf<4095.0) {obspwrf(tpwrsf); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY - PWRF_DELAY);} else delay(1.0e-4 - POWER_DELAY); shaped_pulse("H2Osinc", pwHs, three, 0.0, 0.0); txphase(t4); obspower(tpwr); if (tpwrsf<4095.0) {obspwrf(4095.0); /* POWER_DELAY */ delay(0.50e-4 - POWER_DELAY - PWRF_DELAY);} else delay(0.50e-4 - POWER_DELAY); } else if (tau2 > pwHs + 0.5e-4) { txphase(three); delay(timeTN-pwC3a-WFG_START_DELAY-gt1-2.0*GRADIENT_DELAY-1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwrs); if (tpwrsf<4095.0) {obspwrf(tpwrsf); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY - PWRF_DELAY);} else delay(1.0e-4 - POWER_DELAY); decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(tau2 - pwHs - 0.5e-4); shaped_pulse("H2Osinc", pwHs, three, 0.0, 0.0); txphase(t4); obspower(tpwr); if (tpwrsf<4095.0) {obspwrf(4095.0); /* POWER_DELAY */ delay(0.50e-4 - POWER_DELAY - PWRF_DELAY);} else delay(0.50e-4 - POWER_DELAY); } else { txphase(three); delay(timeTN - pwC3a - WFG_START_DELAY - gt1 - 2.0*GRADIENT_DELAY - 1.5e-4 - pwHs); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwrs); if (tpwrsf<4095.0) {obspwrf(tpwrsf); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY - PWRF_DELAY);} else delay(1.0e-4 - POWER_DELAY); shaped_pulse("H2Osinc", pwHs, three, 0.0, 0.0); txphase(t4); decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(tau2); obspower(tpwr); if (tpwrsf<4095.0) {obspwrf(4095.0); /* POWER_DELAY */ delay(0.50e-4 - POWER_DELAY - PWRF_DELAY);} else delay(0.50e-4 - POWER_DELAY); } } else { if (tau2 > kappa) { delay(timeTN - pwC3a - WFG_START_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); delay(kappa - gt1 - 2.0*GRADIENT_DELAY - 1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); } else if (tau2 > (kappa - pwC3a - WFG_START_DELAY)) { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); /* WFG_START_DELAY */ decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(kappa -pwC3a -WFG_START_DELAY -gt1 -2.0*GRADIENT_DELAY -1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); } else if (tau2 > gt1 + 2.0*GRADIENT_DELAY + 1.0e-4) { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); delay(kappa - tau2 - pwC3a - WFG_START_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(tau2 - gt1 - 2.0*GRADIENT_DELAY - 1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); } else { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); delay(kappa-tau2-pwC3a-WFG_START_DELAY-gt1-2.0*GRADIENT_DELAY-1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC3", pwC3a, zero, 0.0, 0.0); delay(tau2); } } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ if (TROSY[A]=='y') rgpulse(pw, t4, 0.0, 0.0); else sim3pulse(pw, 0.0, pwN, t4, zero, t10, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl5, gt5); if (TROSY[A]=='y') delay(lambda - 0.65*(pw + pwN) - gt5); else delay(lambda - 1.3*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); txphase(one); dec2phase(t11); delay(lambda - 1.3*pwN - gt5); sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl6, 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(gzlvl6, 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 - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY); rgpulse(2.0*pw, zero, 0.0,0.0); dec2power(dpwr2); /* POWER_DELAY */ if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl2, gt1/10.0); else zgradpulse(gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */ delay(gstab); rcvron(); statusdelay(C,1.0e-4 ); setreceiver(t12); }
pulsesequence() { /* DECLARE AND LOAD VARIABLES */ char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */ f2180[MAXSTR], /* Flag to start t2 @ halfdwell */ mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */ 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 */ t2_counter, /* used for states tppi in t2 */ ni = getval("ni"), ni2 = getval("ni2"); double tau1, /* t1 delay */ tau2, /* t2 delay */ t1a, /* time increments for first dimension */ BPdpwrspinlock, /* user-defined upper limit for spinlock(Hz) */ BPpwrlimits, /* =0 for no limit, =1 for limit */ t1b, t1c, tauCH = getval("tauCH"), /* 1/4J delay for CH */ timeTN = getval("timeTN"), /* constant time for 15N evolution */ epsilon = 1.05e-3, /* other delays */ zeta = 3.0e-3, eta = 4.6e-3, theta = 14.0e-3, kappa = 5.4e-3, lambda = 2.4e-3, sheila, /* to transfer J evolution time hyperbolically into tau1 */ pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ rf0, /* maximum fine power when using pwC pulses */ /* 90 degree pulse at Cab(46ppm), first off-resonance null at CO (174ppm) */ pwC1, /* 90 degree pulse length on C13 at rf1 */ rf1, /* fine power for 5.1 kHz rf for 600MHz magnet */ /* 180 degree pulse at Cab(46ppm), first off-resonance null at CO(174ppm) */ pwC2, /* 180 degree pulse length at rf2 */ rf2, /* fine power for 11.4 kHz rf for 600MHz magnet */ /* p_d is used to calculate the selective decoupling on the Cab region */ p_d, /* 50 degree pulse for DIPSI-3 at rfd */ rfd, /* fine power for DIPSI-3 spinlock */ spinlock = getval("spinlock"), /* DIPSI-3 filed strength */ ncyc = getval("ncyc"), /* no. of cycles of DIPSI-3 */ /* the following pulse lengths for SLP pulses are automatically calculated */ /* by the macro "proteincal". SLP pulse shapes, "offC4" etc are called */ /* directly from your shapelib. */ pwC4 = getval("pwC4"), /*180 degree pulse at Ca(56ppm) null at CO(174ppm) */ pwC5 = getval("pwC5"), /* 90 degree selective sinc pulse on CO(174ppm) */ pwC7 = getval("pwC7"), /* 180 degree selective sinc pulse on CO(174ppm) */ rf4, /* fine power for the pwC4 ("offC4") pulse */ rf5, /* fine power for the pwC5 ("offC5") pulse */ rf7, /* fine power for the pwC7 ("offC7") pulse */ compH = getval("compH"), /* adjustment for C13 amplifier compression */ compC = getval("compC"), /* adjustment for C13 amplifier compression */ phi7cal = getval("phi7cal"), /* phase in degrees of the last C13 90 pulse */ pwH, /* H1 90 degree pulse length at tpwr1 */ tpwr1, /* rf for DIPSI-2 */ DIPSI2time, /* total length of DIPSI-2 decoupling */ waltzB1 = getval("waltzB1"), /*Dipsi-2 decoupling field strength (Hz) */ ncyc_dec, pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ sw1 = getval("sw1"), sw2 = getval("sw2"), gt1 = getval("gt1"), /* coherence pathway gradients */ gzcal = getval("gzcal"), /* g/cm to DAC conversion factor */ 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"), gzlvl6 = getval("gzlvl6"); getstr("f1180",f1180); getstr("f2180",f2180); getstr("mag_flg",mag_flg); getstr("TROSY",TROSY); /* LOAD PHASE TABLE */ settable(t3,1,phx); settable(t4,1,phx); settable(t5,2,phi5); settable(t6,2,phi6); if (TROSY[A]=='y') { settable(t8,1,phy); settable(t9,1,phx); settable(t10,1,phy); settable(t11,1,phx); settable(t12,2,recT); } else { settable(t8,1,phx); settable(t9,8,phi9); settable(t10,1,phx); settable(t11,1,phy); settable(t12,4,rec); } /* INITIALIZE VARIABLES */ P_getreal(GLOBAL,"BPpwrlimits",&BPpwrlimits,1); P_getreal(GLOBAL,"BPdpwrspinlock",&BPdpwrspinlock,1); if (BPpwrlimits > 0.5) { if (spinlock > BPdpwrspinlock) { spinlock = BPdpwrspinlock; printf("spinlock too large, reset to user-defined limit (BPdpwrspinlock)"); psg_abort(1); } } if( dpwrf < 4095 ) { printf("reset dpwrf=4095 and recalibrate C13 90 degree pulse"); psg_abort(1); } if( pwC > 24.0*600.0/sfrq ) { printf("increase pwClvl so that pwC < 24*600/sfrq"); psg_abort(1); } /* maximum fine power for pwC pulses */ rf0 = 4095.0; /* 90 degree pulse on Cab, null at CO 128ppm away */ pwC1 = sqrt(15.0)/(4.0*128.0*dfrq); rf1 = (compC*4095.0*pwC)/pwC1; rf1 = (int) (rf1 + 0.5); /* 180 degree pulse on Cab, null at CO 128ppm away */ pwC2 = sqrt(3.0)/(2.0*128.0*dfrq); rf2 = (4095.0*compC*pwC*2.0)/pwC2; rf2 = (int) (rf2 + 0.5); /* 180 degree pulse on Ca, null at CO 118ppm away */ rf4 = (compC*4095.0*pwC*2.0)/pwC4; rf4 = (int) (rf4 + 0.5); /* 90 degree one-lobe sinc pulse on CO, null at Ca 118ppm away */ rf5 = (compC*4095.0*pwC*1.69)/pwC5; /* needs 1.69 times more */ rf5 = (int) (rf5 + 0.5); /* power than a square pulse */ /* 180 degree one-lobe sinc pulse on CO, null at Ca 118ppm away */ rf7 = (compC*4095.0*pwC*2.0*1.65)/pwC7; /* needs 1.65 times more */ rf7 = (int) (rf7 + 0.5); /* power than a square pulse */ /* power level and pulse times for DIPSI 1H decoupling */ DIPSI2time = 2.0*3.0e-3 + 2.0*14.0e-3 + 2.0*timeTN - 5.4e-3 + 0.5*pwC1 + 2.0*pwC5 + 5.0*pwN + 2*gt3 + 1.0e-4 + 4.0*GRADIENT_DELAY + 2.0* POWER_DELAY + 8.0*PRG_START_DELAY; pwH = 1.0/(4.0*waltzB1); ncyc_dec = DIPSI2time*90/(pwH*2590*4.0); ncyc_dec = (int) (ncyc_dec + 0.5); pwH = (DIPSI2time*90.0)/(ncyc_dec*2590*4.0); /* fine correction of pwH based of ncyc_dec */ tpwr1 = 4095.0*(compH*pw/pwH); tpwr1 = (int) (2.0*tpwr1 + 0.5); /* x2 because obs atten will be reduced by 6dB */ if (ix == 1) { fprintf(stdout, "\nNo of DIPSI-2 cycles = %4.1f\n",ncyc_dec); fprintf(stdout, "\nfine power for DIPSI-2 pulse =%6.1f\n",tpwr1); } /* dipsi-3 decoupling on CbCa */ p_d = (5.0)/(9.0*4.0*spinlock); /* DIPSI-3 spinlock*/ rfd = (compC*4095.0*pwC*5.0)/(p_d*9.0); rfd = (int) (rfd + 0.5); ncyc = (int) (ncyc + 0.5); ncyc = (int) (ncyc + 0.5); /* 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 > 50 ) { printf("dpwr2 too large! recheck value "); psg_abort(1); } if ( pw > 20.0e-6 ) { printf(" pw too long ! recheck value "); psg_abort(1); } if ( pwN > 100.0e-6 ) { printf(" pwN too long! recheck value "); psg_abort(1); } if ( TROSY[A]=='y' && dm2[C] == 'y' ) { text_error("Choose either TROSY='n' or dm2='n' ! "); psg_abort(1); } /* PHASES AND INCREMENTED TIMES */ /* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */ if (phase1 == 2) tsadd(t3,1,4); if (TROSY[A]=='y') { if (phase2 == 2) icosel = +1; else { tsadd(t4,2,4); tsadd(t10,2,4); icosel = -1; } } else { if (phase2 == 2) { tsadd(t10,2,4); icosel = +1; } else icosel = -1; } /* C13 TIME INCREMENTATION and set up f1180 */ /* Set up f1180 */ tau1 = d2; if((f1180[A] == 'y') && (ni > 1.0)) { tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; } tau1 = tau1/2.0; /* Hyperbolic sheila seems superior to original zeta approach */ /* subtract unavoidable delays from epsilon */ epsilon = epsilon -pwC7 -WFG_START_DELAY -gt4 -2.0*GRADIENT_DELAY -5.0e-5; if ((ni-1)/(2.0*sw1) > 2.0*epsilon) { if (tau1 > 2.0*epsilon) sheila = epsilon; else if (tau1 > 0) sheila = 1.0/(1.0/tau1+1.0/epsilon-1.0/(2.0*epsilon)); else sheila = 0.0; } else { if (tau1 > 0) sheila = 1.0/(1.0/tau1 + 1.0/epsilon - 2.0*sw1/((double)(ni-1))); else sheila = 0.0; } t1a = tau1; t1b = tau1 - sheila; t1c = epsilon - sheila; /* Set up f2180 */ tau2 = d3; if((f2180[A] == 'y') && (ni2 > 1.0)) { tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; } tau2 = tau2/2.0; /* Calculate modifications to phases for States-TPPI acquisition */ if( ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if(t1_counter % 2) { tsadd(t3,2,4); tsadd(t12,2,4); } if( ix == 1) d3_init = d3; t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 ); if(t2_counter % 2) { tsadd(t8,2,4); tsadd(t12,2,4); } /* BEGIN PULSE SEQUENCE */ status(A); if (dm3[B]=='y') lk_sample(); delay(d1); if ((ni/sw1-d2)>0) delay(ni/sw1-d2); /*decreases as t1 increases for const.heating*/ if ((ni2/sw2-d3)>0) delay(ni2/sw2-d3); /*decreases as t2 increases for const.heating*/ if ( dm3[B] == 'y' ) { lk_hold(); /*freezes z0 correction, stops lock pulsing*/ lk_sampling_off(); } rcvroff(); obspower(tpwr); decpower(pwClvl); dec2power(pwNlvl); decpwrf(rf0); obsoffset(tof); txphase(one); delay(1.0e-5); if (TROSY[A] == 'n') dec2rgpulse(pwN, zero, 0.0, 0.0); /*destroy X magnetization*/ decrgpulse(pwC, zero, 0.0, 0.0); zgradpulse(gzlvl0, 0.5e-3); delay(1.0e-4); if (TROSY[A] == 'n') dec2rgpulse(pwN, one, 0.0, 0.0); decrgpulse(pwC, zero, 0.0, 0.0); zgradpulse(0.7*gzlvl0, 0.5e-3); delay(5.0e-4); rgpulse(pw, one, 0.0, 0.0); /* 1H pulse excitation */ /* point a */ txphase(zero); decphase(zero); zgradpulse(gzlvl0, gt0); delay(tauCH - gt0); simpulse(2*pw, 2.0*pwC, zero, zero, 0.0, 0.0); decphase(t3); zgradpulse(gzlvl0, gt0); delay(tauCH - gt0); /* point b */ rgpulse(pw, zero, 0.0, 0.0); zgradpulse(gzlvl3, gt3); delay(2.0e-4); if ( dm3[B] == 'y' ) /* begins optional 2H decoupling */ { gt4=0.0; /* no gradients during 2H decoupling */ dec3rgpulse(1/dmf3,one,10.0e-6,2.0e-6); dec3unblank(); dec3phase(zero); delay(2.0e-6); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); } decrgpulse(pwC, t3, 0.0, 0.0); /* point c */ decphase(zero); decpwrf(rf7); delay(t1a); decshaped_pulse("offC7", pwC7, zero, 0.0, 0.0); decpwrf(rf2); zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */ delay(5.0e-5); delay(epsilon - 2.0*pw); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(t1b); decrgpulse(pwC2, zero, 0.0, 0.0); zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */ delay(5.0e-5); decpwrf(rf7); delay(t1c); decshaped_pulse("offC7", pwC7, zero, 0.0, 0.0); decpwrf(rfd); /* point d */ decrgpulse(1.0e-3, zero, 2.0e-6, 0.0); initval(ncyc, v2); starthardloop(v2); decrgpulse(4.9*p_d,one,0.0,0.0); decrgpulse(7.9*p_d,three,0.0,0.0); decrgpulse(5.0*p_d,one,0.0,0.0); decrgpulse(5.5*p_d,three,0.0,0.0); decrgpulse(0.6*p_d,one,0.0,0.0); decrgpulse(4.6*p_d,three,0.0,0.0); decrgpulse(7.2*p_d,one,0.0,0.0); decrgpulse(4.9*p_d,three,0.0,0.0); decrgpulse(7.4*p_d,one,0.0,0.0); decrgpulse(6.8*p_d,three,0.0,0.0); decrgpulse(7.0*p_d,one,0.0,0.0); decrgpulse(5.2*p_d,three,0.0,0.0); decrgpulse(5.4*p_d,one,0.0,0.0); decrgpulse(0.6*p_d,three,0.0,0.0); decrgpulse(4.5*p_d,one,0.0,0.0); decrgpulse(7.3*p_d,three,0.0,0.0); decrgpulse(5.1*p_d,one,0.0,0.0); decrgpulse(7.9*p_d,three,0.0,0.0); decrgpulse(4.9*p_d,three,0.0,0.0); decrgpulse(7.9*p_d,one,0.0,0.0); decrgpulse(5.0*p_d,three,0.0,0.0); decrgpulse(5.5*p_d,one,0.0,0.0); decrgpulse(0.6*p_d,three,0.0,0.0); decrgpulse(4.6*p_d,one,0.0,0.0); decrgpulse(7.2*p_d,three,0.0,0.0); decrgpulse(4.9*p_d,one,0.0,0.0); decrgpulse(7.4*p_d,three,0.0,0.0); decrgpulse(6.8*p_d,one,0.0,0.0); decrgpulse(7.0*p_d,three,0.0,0.0); decrgpulse(5.2*p_d,one,0.0,0.0); decrgpulse(5.4*p_d,three,0.0,0.0); decrgpulse(0.6*p_d,one,0.0,0.0); decrgpulse(4.5*p_d,three,0.0,0.0); decrgpulse(7.3*p_d,one,0.0,0.0); decrgpulse(5.1*p_d,three,0.0,0.0); decrgpulse(7.9*p_d,one,0.0,0.0); decrgpulse(4.9*p_d,three,0.0,0.0); decrgpulse(7.9*p_d,one,0.0,0.0); decrgpulse(5.0*p_d,three,0.0,0.0); decrgpulse(5.5*p_d,one,0.0,0.0); decrgpulse(0.6*p_d,three,0.0,0.0); decrgpulse(4.6*p_d,one,0.0,0.0); decrgpulse(7.2*p_d,three,0.0,0.0); decrgpulse(4.9*p_d,one,0.0,0.0); decrgpulse(7.4*p_d,three,0.0,0.0); decrgpulse(6.8*p_d,one,0.0,0.0); decrgpulse(7.0*p_d,three,0.0,0.0); decrgpulse(5.2*p_d,one,0.0,0.0); decrgpulse(5.4*p_d,three,0.0,0.0); decrgpulse(0.6*p_d,one,0.0,0.0); decrgpulse(4.5*p_d,three,0.0,0.0); decrgpulse(7.3*p_d,one,0.0,0.0); decrgpulse(5.1*p_d,three,0.0,0.0); decrgpulse(7.9*p_d,one,0.0,0.0); decrgpulse(4.9*p_d,one,0.0,0.0); decrgpulse(7.9*p_d,three,0.0,0.0); decrgpulse(5.0*p_d,one,0.0,0.0); decrgpulse(5.5*p_d,three,0.0,0.0); decrgpulse(0.6*p_d,one,0.0,0.0); decrgpulse(4.6*p_d,three,0.0,0.0); decrgpulse(7.2*p_d,one,0.0,0.0); decrgpulse(4.9*p_d,three,0.0,0.0); decrgpulse(7.4*p_d,one,0.0,0.0); decrgpulse(6.8*p_d,three,0.0,0.0); decrgpulse(7.0*p_d,one,0.0,0.0); decrgpulse(5.2*p_d,three,0.0,0.0); decrgpulse(5.4*p_d,one,0.0,0.0); decrgpulse(0.6*p_d,three,0.0,0.0); decrgpulse(4.5*p_d,one,0.0,0.0); decrgpulse(7.3*p_d,three,0.0,0.0); decrgpulse(5.1*p_d,one,0.0,0.0); decrgpulse(7.9*p_d,three,0.0,0.0); endhardloop(); /* point e */ obspwrf(tpwr1); obspower(tpwr-6); obsprgon("dipsi2", pwH, 5.0); /* PRG_START_DELAY */ xmtron(); decpwrf(rf0); decphase(t5); delay(zeta - 2.0*POWER_DELAY - PRG_START_DELAY - 0.5*10.933*pwC); decrgpulse(pwC*158.0/90.0, t5, 0.0, 0.0); decrgpulse(pwC*171.2/90.0, t6, 0.0, 0.0); decrgpulse(pwC*342.8/90.0, t5, 0.0, 0.0); /* Shaka composite */ decrgpulse(pwC*145.5/90.0, t6, 0.0, 0.0); decrgpulse(pwC*81.2/90.0, t5, 0.0, 0.0); decrgpulse(pwC*85.3/90.0, t6, 0.0, 0.0); decpwrf(rf1); decphase(zero); delay(zeta - 0.5*10.933*pwC - 0.5*pwC1); /* point f */ decrgpulse(pwC1, zero, 0.0, 0.0); decphase(t5); decpwrf(rf5); 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 */ } zgradpulse(gzlvl3, gt3); delay(2.0e-4); decshaped_pulse("offC5", pwC5, t5, 0.0, 0.0); /* point g */ decpwrf(rf4); decphase(zero); delay(eta); decshaped_pulse("offC4", pwC4, zero, 0.0, 0.0); decpwrf(rf7); dec2phase(zero); delay(theta - eta - pwC4 - WFG3_START_DELAY); /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC7", "", 0.0, pwC7, 2.0*pwN, zero, zero, zero, 0.0, 0.0); decpwrf(rf5); decpwrf(rf5); initval(phi7cal, v7); decstepsize(1.0); dcplrphase(v7); /* SAPS_DELAY */ dec2phase(t8); delay(theta - SAPS_DELAY); /* point h */ decshaped_pulse("offC5", pwC5, zero, 0.0, 0.0); /* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */ zgradpulse(gzlvl3, gt3); if (TROSY[A]=='y') { xmtroff(); obsprgoff(); } delay(2.0e-4); dcplrphase(zero); dec2rgpulse(pwN, t8, 0.0, 0.0); /* point i */ decpwrf(rf7); decphase(zero); dec2phase(t9); delay(timeTN - WFG3_START_DELAY - tau2); /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC7", "", 0.0, pwC7, 2.0*pwN, zero, zero, t9, 0.0, 0.0); dec2phase(t10); decpwrf(rf4); if (TROSY[A]=='y') { if (tau2 > gt1 + 2.0*GRADIENT_DELAY + 1.0e-4) { txphase(t4); delay(timeTN - pwC4 - WFG_START_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC4", pwC4, zero, 0.0, 0.0); delay(tau2 - gt1 - 2.0*GRADIENT_DELAY - 1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); obspwrf(4095.0); /* POWER_DELAY */ delay(1.0e-4 - 2.0*POWER_DELAY); } else { txphase(t4); delay(timeTN -pwC4 -WFG_START_DELAY -gt1 -2.0*GRADIENT_DELAY -1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); obspwrf(4095.0); /* POWER_DELAY */ delay(1.0e-4 - 2.0*POWER_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC4", pwC4, zero, 0.0, 0.0); delay(tau2); } } else { if (tau2 > kappa) { delay(timeTN - pwC4 - WFG_START_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC4", pwC4, zero, 0.0, 0.0); delay(tau2 - kappa - PRG_STOP_DELAY); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ txphase(t4); delay(kappa - gt1 - 2.0*GRADIENT_DELAY - 1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); obspwrf(4095.0); /* POWER_DELAY */ delay(1.0e-4 - 2.0*POWER_DELAY); /* WFG_START_DELAY */ } else if (tau2 > (kappa - pwC4 - WFG_START_DELAY)) { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ txphase(t4); /* WFG_START_DELAY */ decshaped_pulse("offC4", pwC4, zero, 0.0, 0.0); delay(kappa -pwC4 -WFG_START_DELAY -gt1 -2.0*GRADIENT_DELAY -1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); obspwrf(4095.0); /* POWER_DELAY */ delay(1.0e-4 - 2.0*POWER_DELAY); /* WFG_START_DELAY */ } else if (tau2 > gt1 + 2.0*GRADIENT_DELAY + 1.0e-4) { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ txphase(t4); delay(kappa - tau2 - pwC4 - WFG_START_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC4", pwC4, zero, 0.0, 0.0); delay(tau2 - gt1 - 2.0*GRADIENT_DELAY - 1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); obspwrf(4095.0); /* POWER_DELAY */ delay(1.0e-4 - 2.0*POWER_DELAY); /* WFG_START_DELAY */ } else { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ txphase(t4); delay(kappa-tau2-pwC4-WFG_START_DELAY-gt1-2.0*GRADIENT_DELAY-1.0e-4); if (mag_flg[A]=='y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); obspwrf(4095.0); /* POWER_DELAY */ delay(1.0e-4 - 2.0*POWER_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC4", pwC4, zero, 0.0, 0.0); delay(tau2); } } /* point j */ /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ if (TROSY[A]=='y') rgpulse(pw, t4, 0.0, 0.0); else sim3pulse(pw, 0.0, pwN, t4, zero, t10, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl5, gt5); if (TROSY[A]=='y') delay(lambda - 0.65*(pw + pwN) - gt5); else delay(lambda - 1.3*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); txphase(one); dec2phase(t11); delay(lambda - 1.3*pwN - gt5); sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl6, 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(gzlvl6, 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 - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY); rgpulse(2.0*pw, zero, 0.0, rof1); dec2power(dpwr2); /* POWER_DELAY */ if (mag_flg[A] == 'y') magradpulse(icosel*gzcal*gzlvl2, gt1/10.0); else zgradpulse(icosel*gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */ delay(gstab); rcvron(); statusdelay(C,1.0e-4 - rof1); if (dm3[B]=='y') lk_sample(); setreceiver(t12); }
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() { char shname1[MAXSTR], f1180[MAXSTR], f2180[MAXSTR], n15_flg[MAXSTR], CT_flg[MAXSTR]; int icosel, t1_counter, t2_counter, ni2 = getval("ni2"), phase; double d2_init=0.0, d3_init=0.0, pwS1,pwS2,pwS3,pwS4,pwS5,pwS6, kappa, lambda = getval("lambda"), CTdelay = getval("CTdelay"), gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gzlvl3 = getval("gzlvl3"), gzlvl4 = getval("gzlvl4"), gzlvl5 = getval("gzlvl5"), gzlvl6 = getval("gzlvl6"), gt1 = getval("gt1"), gt3 = getval("gt3"), gt4 = getval("gt4"), gt5 = getval("gt5"), gt6 = getval("gt6"), gstab = getval("gstab"), scale = getval("scale"), sw1 = getval("sw1"), tpwrsf = getval("tpwrsf"), shlvl1, shpw1 = getval("shpw1"), pwC = getval("pwC"), pwClvl = getval("pwClvl"), pwNlvl = getval("pwNlvl"), pwN = getval("pwN"), dpwr2 = getval("dpwr2"), d2 = getval("d2"), t2a,t2b,halfT2, shbw = getval("shbw"), shofs = getval("shofs")-4.77, timeTN = getval("timeTN"), tauC = getval("tauC"), tauCC = getval("tauCC"), tau1 = getval("tau1"), tau2 = getval("tau2"), taunh = getval("taunh"); getstr("shname1", shname1); getstr("f1180",f1180); getstr("f2180",f2180); getstr("n15_flg",n15_flg); getstr("CT_flg",CT_flg); phase = (int) (getval("phase") + 0.5); settable(t1,2,phi1); settable(t2,2,phi2); settable(t3,1,phi3); settable(t4,4,phi4); settable(t5,1,phi5); settable(t14,4,phi14); settable(t24,4,phi24); /* INITIALIZE VARIABLES */ kappa = 5.4e-3; //shpw1 = pw*8.0; shlvl1 = tpwr; f1180[0] ='n'; f2180[0] ='n'; pwS1 = c13pulsepw("co", "ca", "sinc", 90.0); pwS2 = c13pulsepw("co", "ca", "sinc", 180.0); pwS3 = c13pulsepw("ca", "co", "square", 180.0); pwS4 = h_shapedpw("eburp2",shbw,shofs,zero, 0.0, 0.0); pwS6 = h_shapedpw("reburp",shbw,shofs,zero, 0.0, 0.0); pwS5 = h_shapedpw("pc9f",shbw,shofs,zero, 2.0e-6, 0.0); if (CT_flg[0] == 'y') { if ( ni*1/(sw1)/2.0 > (CTdelay*0.5-gt3-1.0e-4)) { printf(" ni is too big. Make ni equal to %d or less.\n", ((int)((CTdelay*0.5-gt3-1.0e-4)*2.0*sw1))); psg_abort(1);} } if (phase == 1) ; if (phase == 2) {tsadd(t1,1,4);tsadd(t2,1,4);} if ( phase2 == 2 ) { tsadd ( t3,2,4 ); tsadd ( t5,2,4 ); icosel = +1; } else icosel = -1; /* Set up f1180 */ tau1 = d2; if((f1180[A] == 'y') && (ni > 1.0)) { tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; } tau1 = tau1; /* Set up f2180 */ tau2 = d3; if((f2180[A] == 'y') && (ni2 > 1.0)) { tau2 += ( 1.0 / (2.0*sw2) ); if(tau2 < 0.2e-6) tau2 = 0.0; } tau2 = tau2; /************************************************************/ if( ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if(t1_counter % 2) { tsadd(t1,2,4);tsadd(t2,2,4); tsadd(t14,2,4); tsadd(t24,2,4); } if( ix == 1) d3_init = d3; t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 ); if(t2_counter % 2) { tsadd(t4,2,4); tsadd(t14,2,4); tsadd(t24,2,4); } /************************************************************/ /* Set up CONSTANT/SEMI-CONSTANT time evolution in N15 */ /************************************************************/ if (ni2 > 1) { halfT2 = 0.5*(ni2-1)/sw2; t2b = (double) t2_counter*((halfT2 - timeTN)/((double)(ni2-1))); if( ix==1 && halfT2 - timeTN > 0 ) printf("SCT mode on, max ni2=%g\n",timeTN*sw2*2+1); if(t2b < 0.0) t2b = 0.0; t2a = timeTN - tau2*0.5 + t2b; if(t2a < 0.2e-6) t2a = 0.0; } else { t2b = 0.0; t2a = timeTN - tau2*0.5; } status(A); rcvroff(); decpower(pwClvl); decoffset(dof); dec2power(pwNlvl); dec2offset(dof2); obspwrf(tpwrsf); decpwrf(4095.0); obsoffset(tof); set_c13offset("co"); dec2rgpulse(pwN*2.0,zero,0.0,0.0); zgradpulse(1.7*gzlvl2, gt4); delay(1.0e-4); lk_sample(); delay(d1-gt4); lk_hold(); h_shapedpulse("pc9f",shbw,shofs,zero, 2.0e-6, 0.0); delay(lambda-pwS5*0.5-pwS6*0.5); h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, one, zero, zero, 0.0, 0.0); delay(lambda-pwS5*0.5-pwS6*0.5); if(n15_flg[0]=='y') h_shapedpulse("pc9f_",shbw,shofs,three, 0.0, 0.0); else h_shapedpulse("pc9f_",shbw,shofs,one, 0.0, 0.0); zgradpulse(1.3*gzlvl4, gt4); delay(1.0e-4); obspower(shlvl1); /**************************************************************************/ dec2rgpulse(pwN,zero,0.0,0.0); zgradpulse(gzlvl4, gt4); delay(timeTN-pwS2*0.5-gt4); sim3_c13pulse("", "co", "ca", "sinc", "", 0.0, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl4, gt4); delay(timeTN-pwS2*0.5-gt4); dec2rgpulse(pwN,one,0.0,0.0); /**************************************************************************/ /*** CO -> CA transfer *********************************/ /**************************************************************************/ c13pulse("co", "ca", "sinc", 90.0, zero, 2.0e-6, 0.0); zgradpulse(-gzlvl4, gt4); decphase(zero); delay(tauC - gt4 - 0.5*10.933*pwC); decrgpulse(pwC*158.0/90.0, zero, 0.0, 0.0); decrgpulse(pwC*171.2/90.0, two, 0.0, 0.0); decrgpulse(pwC*342.8/90.0, zero, 0.0, 0.0); /* Shaka 6 composite */ decrgpulse(pwC*145.5/90.0, two, 0.0, 0.0); decrgpulse(pwC*81.2/90.0, zero, 0.0, 0.0); decrgpulse(pwC*85.3/90.0, two, 0.0, 0.0); zgradpulse(-gzlvl4, gt4); decphase(one); delay(tauC - gt4 - 0.5*10.933*pwC - WFG_START_DELAY - 2.0e-6); c13pulse("co", "ca", "sinc", 90.0, one, 0.0, 0.0); /***************************************************************************/ /* xxxxxxxxxxxxxxxxxxxxxx 13CA EVOLUTION xxxxxxxxxxxxxxxxxx */ /**************************************************************************/ set_c13offset("ca"); c13pulse("ca", "co", "square", 90.0, t1, 2.0e-6, 0.0); if(CT_flg[0]=='y') { delay(tau1*0.5); sim3_c13pulse(shname1, "co", "ca", "sinc", "", shpw1, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl3, gt3); delay(1.0e-4); delay(CTdelay*0.5-gt3-1.0e-4); c13pulse("cab", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6); delay(CTdelay*0.5-gt3-1.0e-4-tau1*0.5); sim3_c13pulse(shname1, "co", "ca", "sinc", "", shpw1, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl3, gt3); delay(1.0e-4); } else { delay(tau1*0.5); sim3_c13pulse(shname1, "co", "ca", "sinc", "", shpw1, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl3, gt3); delay(1.0e-4); delay(tau1*0.5); c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 2.0e-6); sim3_c13pulse(shname1, "co", "ca", "sinc", "", shpw1, 180.0, 2.0*pwN, zero, zero, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl3, gt3); delay(1.0e-4); } c13pulse("ca", "co", "square", 90.0, zero, 0.0, 0.0); set_c13offset("co"); /***************************************************************************/ /*** CO -> CA transfer *********************************/ /**************************************************************************/ c13pulse("co", "ca", "sinc", 90.0, one, 2.0e-6, 0.0); zgradpulse(gzlvl4, gt4*0.7); delay(tauC - gt4*0.7 - 0.5*10.933*pwC); decrgpulse(pwC*158.0/90.0, zero, 0.0, 0.0); decrgpulse(pwC*171.2/90.0, two, 0.0, 0.0); decrgpulse(pwC*342.8/90.0, zero, 0.0, 0.0); /* Shaka 6 composite */ decrgpulse(pwC*145.5/90.0, two, 0.0, 0.0); decrgpulse(pwC*81.2/90.0, zero, 0.0, 0.0); decrgpulse(pwC*85.3/90.0, two, 0.0, 0.0); zgradpulse(gzlvl4, gt4*0.7); delay(tauC - gt4*0.7 - 0.5*10.933*pwC - WFG_START_DELAY - 2.0e-6); /* WFG_START_DELAY */ c13pulse("co", "ca", "sinc", 90.0, zero, 2.0e-6, 0.0); /**************************************************************************/ /**************************************************************************/ dec2rgpulse(pwN,t4,0.0,0.0); delay(tau2*0.5); c13pulse("ca", "co", "square", 180.0, zero, 0.0, 0.0); //delay(timeTN-pwS3-pwS2-gt1-1.0e-4); delay(timeTN-pwS3-pwS2-gt1-1.0e-4-2.0*GRADIENT_DELAY-4*POWER_DELAY-4*PWRF_DELAY-(4/PI)*pwN); zgradpulse(-gzlvl1, gt1); delay(1.0e-4); c13pulse("co", "ca", "sinc", 180.0, zero, 0.0, 0.0); delay (t2b); dec2rgpulse (2.0*pwN, zero, 0.0, 0.0); delay (t2a); /**************************************************************************/ delay(gt1/10.0+1.0e-4); h_shapedpulse("eburp2_",shbw,shofs,t3, 2.0e-6, 0.0); zgradpulse(gzlvl5, gt5); delay(lambda-pwS6*0.5-pwS4*scale- gt5); h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); delay(lambda-pwS6*0.5-pwS4*scale- gt5); h_shapedpulse("eburp2",shbw,shofs,zero, 0.0, 0.0); delay(gt1/10.0+1.0e-4); dec2rgpulse(pwN,one,0.0,0.0); zgradpulse(gzlvl6, gt6); txphase(zero); delay(lambda-pwS6*0.5-gt6); h_sim3shapedpulse("reburp",shbw,shofs,0.0,2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl6, gt6); delay(lambda-pwS6*0.5-gt6); dec2rgpulse(pwN,t5,0.0,0.0); /**************************************************************************/ zgradpulse(-icosel*gzlvl2, gt1/10.0); dec2power(dpwr2); /* POWER_DELAY */ lk_sample(); if (n15_flg[0] =='y') { setreceiver(t14); } else { setreceiver(t24); } rcvron(); statusdelay(C,1.0e-4 ); }
pulsesequence() { char f1180[MAXSTR], f2180[MAXSTR], mag_flg[MAXSTR], /* y for magic angle, n for z-gradient only */ ref_flg[MAXSTR]; /* yes for recording reference spectrum */ int icosel, phase, ni2, t1_counter, t2_counter; double gzcal = getval("gzcal"), tau1, tau2, taua, /* ~ 1/4JNH = 2.3-2.7 ms] */ taub, /* ~ 2.75 ms */ bigT, /* ~ 12 ms */ bigTCO, /* ~ 25 ms */ bigTN, /* ~ 12 ms */ pwClvl, /* High power level for carbon on channel 2 */ pwC, /* C13 90 degree pulse length at pwClvl */ compC, /* Compression factor for C13 on channel 2 */ pwCa180, /* 180 degree pulse length for Ca */ pwCab180, pwCO180, pwNlvl, /* Power level for Nitrogen on channel 3 */ pwN, /* N15 90 degree pulse lenght at pwNlvl */ maxcan, /* The larger of 2.0*pwN and pwCa180 */ dpwrfC = 4095.0, dfCa180, dfCab180, dfCO180, fac180 = 1.69, gt1, gt3, gt2, gt0, gt5, gt6, gt7, gt8, gt9, gt10, gstab, gzlvl1, gzlvl2, gzlvl3, gzlvl0, gzlvl5, gzlvl6, gzlvl7, gzlvl8, gzlvl9, gzlvl10; /* LOAD VARIABLES */ getstr("f1180",f1180); getstr("f2180",f2180); getstr("mag_flg", mag_flg); getstr("ref_flg", ref_flg); taua = getval("taua"); taub = getval("taub"); bigT = getval("bigT"); bigTCO = getval("bigTCO"); bigTN = getval("bigTN"); pwClvl = getval("pwClvl"); pwC = getval("pwC"); compC = getval("compC"); pwNlvl = getval("pwNlvl"); pwN = getval("pwN"); pwCa180 = getval("pwCa180"); pwCab180 = getval("pwCab180"); pwCO180 = getval("pwCO180"); maxcan = 2.0*pwN; if (pwCa180 > maxcan) maxcan = pwCa180; dpwr = getval("dpwr"); phase = (int) ( getval("phase") + 0.5); phase2 = (int) ( getval("phase2") + 0.5); sw1 = getval("sw1"); sw2 = getval("sw2"); ni = getval("ni"); ni2 = getval("ni2"); gt1 = getval("gt1"); gt2 = getval("gt2"); gt3 = getval("gt3"); gt0 = getval("gt0"); gt5 = getval("gt5"); gt6 = getval("gt6"); gt7 = getval("gt7"); gt8 = getval("gt8"); gt9 = getval("gt9"); gstab = getval("gstab"); gt10 = getval("gt10"); gzlvl1 = getval("gzlvl1"); gzlvl2 = getval("gzlvl2"); gzlvl3 = getval("gzlvl3"); gzlvl5 = getval("gzlvl5"); gzlvl0 = getval("gzlvl0"); gzlvl6 = getval("gzlvl6"); gzlvl7 = getval("gzlvl7"); gzlvl8 = getval("gzlvl8"); gzlvl9 = getval("gzlvl9"); gzlvl10 = getval("gzlvl10"); dfCa180 = (compC*4095.0*pwC*2.0*fac180)/pwCa180; dfCab180 = (compC*4095.0*pwC*2.0*fac180)/pwCab180; dfCO180 = (compC*4095.0*pwC*2.0*fac180)/pwCO180; /* LOAD PHASE TABLE */ settable(t1,4,phi1); settable(t2,2,phi2); settable(t3,16,phi3); settable(t4,16,phi4); settable(t5, 1, phi5); settable(t10,16,rec); /* CHECK VALIDITY OF PARAMETER RANGES */ if((ref_flg[A] == 'y') && (dps_flag)) { printf("ref_flg=y: for 2D HN-CO or 3D HNCO reference spectrum without CO-HB coupling.\n"); } if(ni2/sw2 > 2.0*(bigTN)) { printf(" ni2 is too big, should < %f\n", 2.0*sw2*(bigTN)); } if((ni/sw1 > 2.0*(bigTCO - gt6 - maxcan))&&(ref_flg[A] == 'y')) { printf("ni is too big, should < %f\n", 2.0*sw1*(bigTCO-gt6-maxcan)); } if(( dpwr > 50 ) || (dpwr2 > 50)) { printf("don't fry the probe, either dpwr or dpwr2 is too large! "); psg_abort(1); } if((gt1 > 5.0e-3) ||(gt2>5e-3)||(gt3>5e-3)|| (gt0 > 5.0e-3)) { printf("The length of gradients are too long\n"); psg_abort(1); } if((taub - 2.0*pw - gt8 - 1.0e-3 - 6.0*GRADIENT_DELAY)<0.0) { printf("Shorten gt8 so that preceding delay is not negative\n"); 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); } /* Phase incrementation for hypercomplex 2D data */ if (phase == 2) { if(ref_flg[A] == 'y') tsadd(t1,3,4); else tsadd(t1, 1, 4); } if (phase2 == 2) { tsadd(t5,2,4); icosel = 1; } else icosel = -1; /* Set up f1180 half_dwell time (1/sw1)/2.0 */ if (ref_flg[A] == 'y') tau1 = d2; else tau1 = d2 - (4.0*pw/PI); if(f1180[A] == 'y') { tau1 += (1.0/(2.0*sw1)); } if(tau1 < 0.2e-6) tau1 = 0.0; tau1 = tau1/4.0; /* Set up f2180 half dwell time (1/sw2)/2.0 */ tau2 = d3; if(f2180[A] == 'y') { tau2 += (1.0/(2.0*sw2)); } if(tau2 < 0.2e-6) tau2 = 0.0; tau2 = tau2/2.0; /* Calculate modifications to phases for States-TPPI acquisition */ if( ix == 1) d2_init = d2 ; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if(t1_counter % 2) { tsadd(t1,2,4); tsadd(t10,2,4); } if( ix == 1) d3_init = d3 ; t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 ); if(t2_counter % 2) { tsadd(t2,2,4); tsadd(t10,2,4); } /* BEGIN ACTUAL PULSE SEQUENCE */ status(A); decoffset(dof); obspower(tpwr); decpower(pwClvl); decpwrf(dpwrfC); dec2power(pwNlvl); txphase(zero); dec2phase(zero); delay(d1); dec2rgpulse(pwN, zero, 0.2e-6, 0.0); zgradpulse(gzlvl3, gt3); delay(0.001); rcvroff(); status(B); rgpulse(pw, zero, 1.0e-5, 1.0e-6); delay(2.0e-6); zgradpulse(0.8*gzlvl0,gt0); delay(taua - gt0 - 2.0e-6); sim3pulse(2.0*pw,(double)0.0,2.0*pwN,zero,zero,zero, 1.0e-6, 1.0e-6); delay(taua - gt0 - 500.0e-6); zgradpulse(0.8*gzlvl0,gt0); txphase(one); delay(500.0e-6); rgpulse(pw, one, 1.0e-6, 1.0e-6); delay(2.0e-6); zgradpulse(1.3*gzlvl3, gt3); decpwrf(dfCO180); txphase(zero); delay(200.0e-6); dec2rgpulse(pwN, zero, 0.0, 0.0); delay(2.0e-6); zgradpulse(gzlvl0, gt0); delay(taub - gt0 - 2.0*pw - 2.0e-6); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(bigT - taub - WFG3_START_DELAY); sim3shaped_pulse("","offC8","",(double)0.0,pwCO180,2.0*pwN,zero,zero,zero,0.0,0.0); delay(bigT - gt0 - WFG3_STOP_DELAY - 1.0e-3); zgradpulse(gzlvl0, gt0); delay(1.0e-3); dec2rgpulse(pwN, zero, 0.0, 0.0); delay(2.0e-6); zgradpulse(gzlvl9, gt9); decpwrf(dpwrfC); decphase(t3); delay(200.0e-6); if(ref_flg[A] != 'y') { decrgpulse(pwC, t3, 0.0, 0.0); delay(2.0e-6); if(gt6 > 0.2e-6) zgradpulse(gzlvl6, gt6); decpwrf(dfCO180); txphase(t1); delay(bigTCO - gt6 - 2.0e-6); rgpulse(pw, t1, 0.0, 0.0); if(tau1 >(pwCab180/2.0 + WFG_START_DELAY +WFG_STOP_DELAY+ POWER_DELAY + pwCO180/2.0)) { decpwrf(dfCab180); delay(tau1 - pwCab180/2.0 - WFG_START_DELAY - POWER_DELAY); decshaped_pulse("offC27", pwCab180, zero, 0.0, 0.0); decpwrf(dfCO180); delay(tau1-pwCO180/2.0-pwCab180/2.0-WFG_STOP_DELAY-WFG_START_DELAY-POWER_DELAY); decshaped_pulse("offC8", pwCO180, zero, 0.0, 0.0); decpwrf(dfCab180); delay(tau1-pwCO180/2.0-pwCab180/2.0-WFG_STOP_DELAY-WFG_START_DELAY-POWER_DELAY); decshaped_pulse("offC27", pwCab180, zero, 0.0, 0.0); txphase(zero); delay(tau1 - pwCab180/2.0 - WFG_STOP_DELAY); } else { delay(2.0*tau1); decshaped_pulse("offC8", pwCO180, zero, 0.0, 0.0); txphase(zero); delay(2.0*tau1); } rgpulse(pw, zero, 0.0, 0.0); delay(bigTCO - gt6 - POWER_DELAY - 1.0e-3); if (gt6 > 0.2e-6) zgradpulse(gzlvl6, gt6); decpwrf(dpwrfC); delay(1.0e-3); decrgpulse(pwC, zero, 0.0, 0.0); } else { decrgpulse(pwC, t3, 0.0, 0.0); decpwrf(dfCa180); sim3shaped_pulse("","offC17","",0.0e-6,pwCa180,0.0e-6,zero,zero,zero,2.0e-6,0.0); delay(2.0e-6); if(gt6 > 0.2e-6) zgradpulse(gzlvl6, gt6); decpwrf(dfCO180); delay(bigTCO - 2.0*tau1 - maxcan - gt6 - 2.0*POWER_DELAY - 4.0e-6); decshaped_pulse("offC8", pwCO180, zero, 0.0, 0.0); delay(bigTCO - gt6 - maxcan - 2.0*POWER_DELAY - 1.0e-3); if (gt6 > 0.2e-6) zgradpulse(gzlvl6, gt6); decpwrf(dfCa180); delay(1.0e-3); sim3shaped_pulse("","offC17","",2.0*pw,pwCa180,2.0*pwN,zero,zero,zero,0.0,0.0); decpwrf(dpwrfC); delay(2.0*tau1); decrgpulse(pwC, t1, 2.0e-6, 0.0); } delay(2.0e-6); zgradpulse(gzlvl7, gt7); decpwrf(dfCO180); dec2phase(t2); delay(200.0e-6); dec2rgpulse(pwN, t2, 0.0, 0.0); delay(bigTN - tau2); dec2phase(t4); sim3shaped_pulse("","offC8","",(double)0.0,pwCO180,2.0*pwN,zero,zero,t4,0.0,0.0); decpwrf(dfCa180); delay(bigTN - taub - WFG_STOP_DELAY - POWER_DELAY); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(taub - 2.0*pw - gt1 - 1.0e-3 - 6.0*GRADIENT_DELAY); if (mag_flg[A] == 'y') { magradpulse(gzcal*gzlvl1, gt1); } else { zgradpulse(gzlvl1, gt1); delay(4.0*GRADIENT_DELAY); } dec2phase(t5); delay(1.0e-3); decshaped_pulse("offC17", pwCa180, zero, 0.0, 0.0); delay(tau2); sim3pulse(pw,(double)0.0, pwN, zero,zero, t5, 0.0, 0.0); dec2phase(zero); delay(2.0e-6); zgradpulse(0.8*gzlvl5, gt5); delay(taua - gt5 - 2.0e-6); sim3pulse(2.0*pw,(double)0.0, 2.0*pwN, zero,zero, zero, 0.0, 0.0); delay(taua - gt5 - 500.0e-6); zgradpulse(0.8*gzlvl5, gt5); txphase(one); decphase(one); delay(500.0e-6); sim3pulse(pw,(double)0.0, pwN, one,zero, one, 0.0, 0.0); delay(2.0e-6); txphase(zero); dec2phase(zero); zgradpulse(gzlvl5, gt5); delay(taua - gt5 - 2.0e-6); sim3pulse(2.0*pw,(double)0.0, 2.0*pwN, zero,zero, zero, 0.0, 0.0); delay(taua - gt5 - 2.0*POWER_DELAY - 500.0e-6); zgradpulse(gzlvl5, gt5); decpower(dpwr); dec2power(dpwr2); delay(500.0e-6); rgpulse(pw, zero, 0.0, 0.0); delay(1.0e-4 +gstab + gt1/10.0 - 0.5*pw + 6.0*GRADIENT_DELAY); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(2.0e-6); if(mag_flg[A] == 'y') { magradpulse(icosel*gzcal*gzlvl2, gt1/10.0); } else { zgradpulse(icosel*gzlvl2, gt1/10.0); delay(4.0*GRADIENT_DELAY); } delay(1.0e-4 - 2.0e-6); statusdelay(C,1.0e-4); setreceiver(t10); }
pulsesequence() { /* DECLARE AND LOAD VARIABLES */ char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */ mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */ f2180[MAXSTR], /* Flag to start t2 @ halfdwell */ wudec[MAXSTR], /* automatic low power C-13 WURST decoupling */ C13refoc[MAXSTR], /* adiabatic C13 pulse in middle of t1*/ NH2only[MAXSTR]; /* spectrum of only NH2 groups */ int icosel, /* used to get n and p type */ t1_counter, /* used for states tppi in t1 */ t2_counter, /* used for states tppi in t2 */ PRexp, /* projection-reconstruction flag */ ni2 = getval("ni2"); double csa, sna, tau1, tau2, /* t1 and t2 delays */ bw, ofs, ppm, nst, /* bandwidth, offset, ppm, # of steps */ mix = getval("mix"), /* NOESY mix time */ tNH = 1.0/(4.0*getval("JNH")), /* 1/4J N15 evolution delay */ pra = M_PI*getval("pra")/180.0, /* projection angle */ pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ compC = getval("compC"), /* adjust for C13 amplifier compression */ pwC180 = 0.001, /* duration of C13 180 degree adiabatic pulse */ compH = getval("compH"), /* adjust for H1 amplifier compression */ tpwrsf = getval("tpwrsf"), /* fine power adjustment for flipback pulse */ pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */ tpwrs = 0.0, /* power for the pwHs ("H2Osinc") pulse */ xdel = 2.0*GRADIENT_DELAY + POWER_DELAY, /* xtra delay */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ sw1 = getval("sw1"), sw2 = getval("sw2"), gzcal=getval("gzcal"), gt1 = getval("gt1"), /* coherence pathway gradients */ gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gt0 = getval("gt0"), /* other gradients */ gt3 = getval("gt3"), gt4 = getval("gt4"), gt5 = getval("gt5"), gstab = getval("gstab"), gzlvl0 = getval("gzlvl0"), gzlvl3 = getval("gzlvl3"), gzlvl6 = getval("gzlvl6"), gzlvl4 = getval("gzlvl4"), gzlvl5 = getval("gzlvl5"); getstr("f1180",f1180); getstr("mag_flg",mag_flg); getstr("f2180",f2180); getstr("C13refoc",C13refoc); getstr("NH2only",NH2only); getstr("wudec",wudec); /* LOAD PHASE TABLE */ settable(t1,2,phi1); settable(t3,4,phi3); settable(t9,16,phi9); settable(t10,1,phi10); settable(t11,8,rec); /* MAKE PBOX SHAPES */ if((FIRST_FID) && ((C13refoc[A]=='y') || (wudec[A]=='y'))) /* call Pbox */ { ppm = getval("dfrq"); ofs = 0.0; nst = 1000; /* nst - number of steps */ bw = pwC*compC; if(bw > 0.0) { bw = 0.1/bw; /* maximum bandwidth */ bw = pwC180*bw*bw; } else bw = 200.0*ppm; if(C13refoc[A]=='y') adC180 = pbox_makeA("adC180", "wurst2i", bw, pwC180, ofs, compC*pwC, pwClvl, nst); if(wudec[A]=='y') wuCdec_lr = pbox_Adec("wurstC_lr", "CAWURST", bw, 0.01, ofs, compC*pwC, pwClvl); } if(pwHs > 1.0e-5) /* selective H20 one-lobe sinc pulse */ { if(FIRST_FID) H2Osinc = pbox_Rsh("H2Osinc", "sinc90", pwHs, 0.0, compH*pw, tpwr); tpwrs = H2Osinc.pwr; pwHs = H2Osinc.pw; } /* CHECK VALIDITY OF PARAMETER RANGES */ if ((mix - gt4 - gt5) < 0.0 ) { text_error("mix is too small. Make mix equal to %f or more.\n",(gt4 + gt5)); psg_abort(1); } if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )) { text_error("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1); } if((dm2[A] == 'y' || dm2[B] == 'y')) { text_error("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1); } if( dpwr2 > 50 ) { text_error("don't fry the probe, DPWR2 too large! "); psg_abort(1); } if( pw > 20.0e-6 ) { text_error("dont fry the probe, pw too high ! "); psg_abort(1); } if( pwN > 100.0e-6 ) { text_error("dont fry the probe, pwN too high ! "); psg_abort(1); } /* PHASES AND INCREMENTED TIMES */ /* Phase incrementation for hypercomplex 2D data, States-Haberkorn element */ if (phase1 == 2) tsadd(t1,1,4); if (phase2 == 1) { tsadd(t10,2,4); icosel = 1; } else icosel = -1; /* set up Projection-Reconstruction experiment */ PRexp = 0; if((pra > 0.0) && (pra < 90.0)) PRexp = 1; csa = cos(pra); sna = sin(pra); if(PRexp) { tau1 = d2*csa; tau2 = d2*sna; } else { tau1 = d2; tau2 = d3; } if((f1180[A] == 'y') && (ni > 1.0)) /* Set up f1180, tau1 = t1 */ tau1 += 1.0/(2.0*sw1); tau1 = tau1/2.0; if((PRexp == 0) && (f2180[A] == 'y') && (ni2 > 1.0)) /* Set up f2180 tau2 = t2 */ tau2 += 1.0/(2.0*sw2); tau2 = tau2/2.0; if(tau1 < 0.2e-6) tau1 = 0.0; if(tau2 < 0.2e-6) tau2 = 0.0; /* Calculate modifications to phases for States-TPPI acquisition */ if( ix == 1) d2_init = d2; t1_counter = (int) ( (d2-d2_init)*sw1 + 0.5 ); if(t1_counter % 2) { tsadd(t1,2,4); tsadd(t11,2,4); } if( ix == 1) d3_init = d3; t2_counter = (int) ( (d3-d3_init)*sw2 + 0.5 ); if(t2_counter % 2) { tsadd(t3,2,4); tsadd(t11,2,4); } /* Correct inverted signals for NH2 only spectra */ if(NH2only[A]=='y') { tsadd(t3,2,4); } if(wudec[A]=='y') xdel = xdel + POWER_DELAY + PWRF_DELAY + PRG_START_DELAY; /* BEGIN PULSE SEQUENCE */ status(A); obspower(tpwr); decpower(pwClvl); dec2power(pwNlvl); decpwrf(4095.0); txphase(zero); dec2phase(zero); delay(d1); dec2rgpulse(pwN, zero, 0.0, 0.0); /* destroy N15 and C13 magnetization */ decrgpulse(pwC, zero, 0.0, 0.0); zgradpulse(gzlvl0, 0.5e-3); delay(1.0e-4); dec2rgpulse(pwN, one, 0.0, 0.0); decrgpulse(pwC, one, 0.0, 0.0); zgradpulse(0.7*gzlvl0, 0.5e-3); txphase(t1); decphase(zero); dec2phase(zero); delay(5.0e-4); rcvroff(); rgpulse(pw, t1, 50.0e-6, 0.0); /* 1H pulse excitation */ txphase(zero); if (tau1 > (2.0*GRADIENT_DELAY + pwN + 0.64*pw + 5.0*SAPS_DELAY)) { if (tau1>0.002) { zgradpulse(gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw)); delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) - SAPS_DELAY); } else { delay(tau1-pwN-0.64*pw); } if (C13refoc[A]=='y') sim3pulse(0.0, 2.0*pwC, 2.0*pwN, zero, zero, zero, 0.0, 0.0); else dec2rgpulse(2.0*pwN, zero, 0.0, 0.0); if (tau1>0.002) { zgradpulse(-1.0*gzlvl6, 0.8*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw)); delay(0.2*(tau1 - 2.0*GRADIENT_DELAY - pwN - 0.64*pw) - SAPS_DELAY); } else { delay(tau1-pwN-0.64*pw); } } else if (tau1 > (0.64*pw + 0.5*SAPS_DELAY)) delay(2.0*tau1 - 2.0*0.64*pw - SAPS_DELAY ); rgpulse(pw, zero, 0.0, 0.0); delay(mix - gt4 - gt5 -gstab -200.0e-6); dec2rgpulse(pwN, zero, 0.0, 0.0); zgradpulse(gzlvl4, gt4); delay(gstab); rgpulse(pw, zero, 200.0e-6,0.0); /* HSQC begins */ dec2phase(zero); zgradpulse(gzlvl0, gt0); delay(tNH - gt0); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); txphase(one); zgradpulse(gzlvl0, gt0); delay(tNH - gt0); rgpulse(pw, one, 0.0, 0.0); txphase(two); if (tpwrsf<4095.0) { obspower(tpwrs+6.0); obspwrf(tpwrsf); shaped_pulse("H2Osinc", pwHs, two, 5.0e-4, 0.0); obspower(tpwr); obspwrf(4095.0); } else { obspower(tpwrs); shaped_pulse("H2Osinc", pwHs, two, 5.0e-4, 0.0); obspower(tpwr); } zgradpulse(gzlvl3, gt3); dec2phase(t3); decpwrf(adC180.pwrf); delay(2.0e-4); dec2rgpulse(pwN, t3, 0.0, 0.0); decphase(zero); /* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */ txphase(zero); dec2phase(t9); if (NH2only[A]=='y') { delay(tau2); /* optional sech/tanh pulse in middle of t2 */ if (C13refoc[A]=='y') /* WFG_START_DELAY */ { decshaped_pulse("adC180", pwC180, zero, 0.0, 0.0); delay(tNH - 1.0e-3 - WFG_START_DELAY - 2.0*pw); } else { delay(tNH - 2.0*pw);} rgpulse(2.0*pw, zero, 0.0, 0.0); if (tNH < gt1 + 1.99e-4) delay(gt1 + 1.99e-4 - tNH); delay(tau2); dec2rgpulse(2.0*pwN, t9, 0.0, 0.0); if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); dec2phase(t10); if (tNH > gt1 + 1.99e-4) delay(tNH - gt1 - 2.0*GRADIENT_DELAY); else delay(1.99e-4 - 2.0*GRADIENT_DELAY); } else { if ( (C13refoc[A]=='y') && (tau2 > 0.5e-3 + WFG2_START_DELAY) ) { delay(tau2 - 0.5e-3 - WFG2_START_DELAY); /* WFG2_START_DELAY */ simshaped_pulse("", "adC180", 2.0*pw, pwC180, zero, zero, 0.0, 0.0); delay(tau2 - 0.5e-3); delay(gt1 + 2.0e-4);} else { delay(tau2); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(gt1 + 2.0e-4 - 2.0*pw); delay(tau2); } dec2rgpulse(2.0*pwN, t9, 0.0, 0.0); if(mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); dec2phase(t10); delay(2.0e-4 - 2.0*GRADIENT_DELAY); } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ sim3pulse(pw, 0.0, pwN, zero, zero, t10, 0.0, 0.0); dec2phase(zero); zgradpulse(gzlvl5, gt5); delay(tNH - 1.5*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); txphase(one); dec2phase(one); delay(tNH - 1.5*pwN - gt5); sim3pulse(pw, 0.0, pwN, one, zero, one, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(1.5*gzlvl5, gt5); delay(tNH - 1.5*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(1.5*gzlvl5, gt5); delay(tNH - pwN - 0.5*pw - gt5); rgpulse(pw, zero, 0.0, 0.0); delay((gt1/10.0) + 1.0e-4+ gstab - 0.5*pw + xdel); rgpulse(2.0*pw, zero, 0.0, rof1); dec2power(dpwr2); /* POWER_DELAY */ if (mag_flg[A] == 'y') magradpulse(icosel*gzcal*gzlvl2, gt1/10.0); else zgradpulse(icosel*gzlvl2, gt1/10.0); delay(gstab + rof2); setreceiver(t11); rcvron(); statusdelay(C,1.0e-4-rof1); if(wudec[A]=='y') { decpwrf(4095.0); decpower(wuCdec_lr.pwr+3.0); decprgon("wurstC_lr", 1.0/wuCdec_lr.dmf, wuCdec_lr.dres); decon(); } }
void pulsesequence() { /* DECLARE AND LOAD VARIABLES; parameters used in the last half of the */ /* sequence are declared and initialized as 0.0 in bionmr.h, and */ /* reinitialized below */ char cbdecseq[MAXSTR]; /* shape for selective CB decoupling */ int t1_counter, /* used for states tppi in t1 */ ni = getval("ni"); double d2_init=0.0, /* used for states tppi in t1 */ tau1, /* Ha, J active for 1/4 of the time */ t1a, /* time increments for first dimension */ t1b, t1c, tau2, /* Ca */ tau3, /* N */ tauCH = getval("tauCH"), /* 1/4J delay for CH */ tauCH_1, timeTN = getval("timeTN"), /* constant time for 15N evolution */ eta = 12.7e-3, /* 1/4J delay for C-N */ cbpwr, /* power level for selective CB inversion */ cbdmf, /* pulse width for selective CB decoupling */ cbres, /* decoupling resolution of CB decoupling */ sheila, /* to transfer J evolution time hyperbolically into tau1 */ pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ pwCa180, pwCO180, pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ sw1 = getval("sw1"), swHa = getval("swHa"), swCa = getval("swCa"), swN = getval("swN"), swTilt, /* This is the sweep width of the tilt vector */ cos_N, cos_Ca, cos_Ha, angle_N, angle_Ca, angle_Ha, /* angle_N is calculated automatically */ gstab = getval("gstab"), gt1 = getval("gt1"), gt5 = getval("gt5"), gt3 = getval("gt3"), gt6= getval("gt6"), gt7= getval("gt7"), gt4=getval("gt4"), gzlvl0 = getval("gzlvl0"), gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gzlvl3= getval("gzlvl3"), gzlvl4 = getval("gzlvl4"), gzlvl5 = getval("gzlvl5"), gzlvl6= getval("gzlvl6"), gzlvl7= getval("gzlvl7"); /* Load variable */ cbpwr = getval("cbpwr"); cbdmf = getval("cbdmf"); cbres = getval("cbres"); tau1 = 0; tau2 = 0; tau3 = 0; angle_N = 0; cos_N = 0; cos_Ca = 0; cos_Ha = 0; getstr("cbdecseq", cbdecseq); /* LOAD PHASE TABLE */ settable(t3,1,phi3); settable(t4,2,phi4); settable(t5,2,phi5); settable(t6,2,phi6); settable(t8,1,phx); settable(t9,4,phi9); settable(t10,1,phx); settable(t11,1,phy); settable(t12,4,rec); /* INITIALIZE VARIABLES */ kappa = 5.4e-3; lambda = 2.4e-3; /* get calculated pulse lengths of shaped C13 pulses */ pwCa180=c13pulsepw("ca", "co", "square", 180.0); pwCO180=c13pulsepw("co", "ca", "sinc", 180.0); /* PHASES AND INCREMENTED TIMES */ /* Set up angles and phases */ angle_Ha=getval("angle_Ha"); cos_Ha=cos(PI*angle_Ha/180.0); angle_Ca=getval("angle_Ca"); cos_Ca=cos(PI*angle_Ca/180.0); if ( (angle_Ha < 0) || (angle_Ha > 90) ) { printf ("angle_Ha 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_Ha*cos_Ha + cos_Ca*cos_Ca) ) { printf ("Impossible angles.\n"); psg_abort(1); } else { cos_N=sqrt(1.0- (cos_Ha*cos_Ha + cos_Ca*cos_Ca)); angle_N = 180.0*acos(cos_N)/PI; } swTilt=swHa*cos_Ha + 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_Ha:\t%6.2f\n", angle_Ha); printf ("Angle_Ca:\t%6.2f\n", angle_Ca); printf ("Angle_N :\t%6.2f\n", angle_N ); } /* Set up hypercomplex */ /* 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(t3,1,4);} /* SC */ else if (phase1 == 3) { tsadd(t4,1,4); } /* CS */ else if (phase1 == 4) { tsadd(t3,1,4); tsadd(t4,1,4);} /* 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_Ha/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);} if ( 0.5*0.25*ni*(cos_Ha/swTilt) > tauCH - 2*pwC - 2.0e-6 - gt3) { printf(" ni is too big for Ha. Make ni equal to %d or less.\n", (int) ((tauCH - 2*pwC - 2.0e-6 - gt3)/(0.5*0.25*cos_Ha/swTilt)) ); psg_abort(1); } if (0.5*ni*(cos_Ca/swTilt) > eta - gt7 - pwCa180/2 -2.0*pwN - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY - 4.0e-6) { printf(" ni is too big for Ca. Make ni equal to %d or less.\n", (int) ((eta - gt7 - pwCa180/2 - 2.0*pwN - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY - 4.0e-6)/(0.5*cos_Ca/swTilt))); 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);} /* Hyperbolic sheila seems superior to original zeta approach */ /* subtract unavoidable delays from tauCH */ tauCH_1 = tauCH - gt3 - 2.0*GRADIENT_DELAY - 5.0e-5; if (angle_Ca == 90.0) { sheila = 0.0; } else { if ((ni-1)/(2.0*sw1) > 2.0*tauCH_1) { if (tau1 > 2.0*tauCH_1) sheila = tauCH_1; else if (tau1 > 0) sheila = 1.0/(1.0/tau1+1.0/tauCH_1-1.0/(2.0*tauCH_1)); else sheila = 0.0; } else { if (tau1 > 0) sheila = 1.0/(1.0/tau1 + 1.0/tauCH_1 - 2.0*sw1/((double)(ni-1))); else sheila = 0.0; } } if (sheila > tau1) sheila = tau1; if (sheila > tauCH_1) sheila =tauCH_1; t1a = tau1 + tauCH_1; t1b = tau1 - sheila; t1c = tauCH_1 - sheila; /* BEGIN PULSE SEQUENCE */ status(A); delay(d1); if (dm3[B]=='y') lk_hold(); rcvroff(); set_c13offset("ca"); obspower(tpwr); obspwrf(4095.0); obsoffset(tof); /* tof set to water */ decpower(pwClvl); decpwrf(4095.0); dec2power(pwNlvl); txphase(one); 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); rgpulse(pw, three, 0.0, 0.0); /* 1H pulse excitation */ /* point a */ txphase(zero); decphase(zero); zgradpulse(gzlvl3, gt3); /* 2.0*GRADIENT_DELAY */ delay(gstab); delay(t1a - 2.0*pwC); decrgpulse(2.0*pwC, zero, 0.0, 0.0); delay(t1b); rgpulse(2.0*pw, zero, 0.0, 0.0); zgradpulse(gzlvl3, gt3); /* 2.0*GRADIENT_DELAY */ txphase(t3); delay(gstab); delay(t1c); /* point b */ rgpulse(pw, t3, 0.0, 0.0); txphase(zero); decphase(t4); /* -----------HzCz---------- */ zgradpulse(gzlvl6, gt6); /* Crush graidient G12*/ delay(gstab); /* end of HzCz */ c13pulse("ca", "co", "square", 90.0, t4, 2.0e-6, 0.0); decpower(cbpwr); /* Cb decoupling */ decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(tau2); decoff(); decprgoff(); c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 2.0e-6); zgradpulse(gzlvl7, gt7); decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(tauCH- gt7 - pw - pwCO180 - 6.0e-6); rgpulse(2.0*pw, zero, 2.0e-6, 0.0); delay(eta - tauCH - pw - 2*pwN - pwCa180/2 - 2.0*POWER_DELAY - WFG_START_DELAY - 2.0*PWRF_DELAY - 2.0e-6); decoff(); decprgoff(); dec2rgpulse(2*pwN, zero, 2.0e-6, 2.0e-6); c13pulse("ca", "co", "square", 180.0, zero, 2.0e-6, 0.0); zgradpulse(gzlvl7, gt7); /* 2.0*GRADIENT_DELAY */ decpower(cbpwr); decphase(zero); decprgon(cbdecseq,1/cbdmf,cbres); decon(); delay(eta - tau2 - gt7 - 2*pwN - pwCa180/2 - WFG_START_DELAY - 2.0*POWER_DELAY -2.0*PWRF_DELAY - 4.0e-6); /* constant time */ decoff(); decprgoff(); c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 2.0e-6); c13pulse("ca", "co", "square", 90.0, zero, 2.0e-6, 0.0); /* ---------CazNz----------- */ zgradpulse(gzlvl4, gt4); /* Crush gradient G14 */ delay(gstab); h1decon("DIPSI2", 27.0, 0.0); /* ------- CazNz ------------*/ dec2rgpulse(pwN, t8, 2.0e-6, 2.0e-6); decphase(zero); dec2phase(t9); delay(timeTN - WFG3_START_DELAY - tau3); /* WFG3_START_DELAY */ sim3_c13pulse("", "ca", "co", "square", "", 0.0, 180.0, 2.0*pwN, zero, zero, t9, 2.0e-6, 2.0e-6); dec2phase(t10); if (tau3 > kappa + PRG_STOP_DELAY) { delay(timeTN - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0*PWRF_DELAY - 2.0e-6); c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /*pwCO180*/ delay(tau3 - kappa - PRG_STOP_DELAY - POWER_DELAY - PWRF_DELAY); h1decoff(); /* POWER_DELAY+PWRF_DELAY+PRG_STOP_DELAY */ txphase(zero); delay(kappa - gt1 - 2.0*GRADIENT_DELAY - gstab); zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ delay(gstab); } else if (tau3 > (kappa - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0e-6)) { delay(timeTN + tau3 - kappa -PRG_STOP_DELAY -POWER_DELAY -PWRF_DELAY); h1decoff(); /* POWER_DELAY+PWRF_DELAY+PRG_STOP_DELAY */ txphase(zero); /* WFG_START_DELAY + 2.0*POWER_DELAY */ c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /*pwCO180*/ delay(kappa - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY - 1.0e-6 - gt1 - 2.0*GRADIENT_DELAY - gstab); zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ delay(gstab); } else if (tau3 > gt1 + 2.0*GRADIENT_DELAY + 1.0e-4) { delay(timeTN + tau3 - kappa -PRG_STOP_DELAY -POWER_DELAY -PWRF_DELAY); h1decoff(); /* POWER_DELAY+PWRF_DELAY+PRG_STOP_DELAY */ txphase(zero); delay(kappa - tau3 - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0e-6); c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /*pwCO180*/ delay(tau3 - gt1 - 2.0*GRADIENT_DELAY - gstab); zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ delay(gstab); } else { delay(timeTN + tau3 - kappa -PRG_STOP_DELAY -POWER_DELAY -PWRF_DELAY); h1decoff(); /* POWER_DELAY+PWRF_DELAY+PRG_STOP_DELAY */ txphase(zero); delay(kappa - tau3 - pwCO180 - WFG_START_DELAY - 2.0*POWER_DELAY - 2.0e-6 - gt1 - 2.0*GRADIENT_DELAY - gstab); zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ delay(gstab); c13pulse("co", "ca", "sinc", 180.0, zero, 2.0e-6, 0.0); /*pwCO180*/ delay(tau3); } sim3pulse(pw, 0.0, pwN, zero, zero, t10, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl5, gt5); delay(lambda - 1.3*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); txphase(one); dec2phase(t11); delay(lambda - 1.3*pwN - gt5); sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl6, 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(gzlvl6, gt5); {delay(lambda - 0.65*(pw + pwN) - gt5); rgpulse(pw, zero, 0.0, 0.0); delay((gt1/10.0) + gstab - 0.3*pw + 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, gstab); setreceiver(t12); }
pulsesequence() { /* DECLARE AND LOAD VARIABLES */ void makeHHdec(), makeCdec(); /* utility functions */ char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */ mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */ C13refoc[MAXSTR], /* C13 sech/tanh pulse in middle of t1*/ NH2only[MAXSTR], /* spectrum of only NH2 groups */ T1[MAXSTR], /* insert T1 relaxation delay */ T1rho[MAXSTR], /* insert T1rho relaxation delay */ T2[MAXSTR], /* insert T2 relaxation delay */ TROSY[MAXSTR], /* do TROSY on N15 and H1 */ Hdecflg[MAXSTR], /* HH-h**o decoupling flag */ Cdecflg[MAXSTR]; /* low power C-13 decoupling flag */ int icosel, /* used to get n and p type */ ihh=1, /* used in HH decouling to improve water suppression */ 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 */ pwr_dly, /* power delay */ /* the sech/tanh pulse is automatically calculated by the macro "proteincal", */ /* and is called directly from your shapelib. */ pwClvl = getval("pwClvl"), /* coarse power for C13 pulse */ pwC = getval("pwC"), /* C13 90 degree pulse length at pwClvl */ rf0, /* maximum fine power when using pwC pulses */ rfst, /* fine power for the stCall pulse */ compH = getval("compH"), /* adjustment for H1 amplifier compression */ 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 = getval("tpwrsf"), /* fine power adustment for soft pulse */ pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */ pwHH = 0.0, /* pwHH = pwHs for HH h**o-decoupling */ 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"), gt1 = getval("gt1"), /* coherence pathway gradients */ gzcal = getval("gzcal"), /* dac to G/cm conversion */ gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), BPpwrlimits, /* =0 for no limit, =1 for limit */ gt0 = getval("gt0"), /* other gradients */ gt3 = getval("gt3"), gt4 = getval("gt4"), gt5 = getval("gt5"), gstab = getval("gstab"), gzlvl0 = getval("gzlvl0"), gzlvl3 = getval("gzlvl3"), gzlvl4 = getval("gzlvl4"), gzlvl5 = getval("gzlvl5"); P_getreal(GLOBAL,"BPpwrlimits",&BPpwrlimits,1); getstr("f1180",f1180); getstr("mag_flg",mag_flg); getstr("C13refoc",C13refoc); getstr("NH2only",NH2only); getstr("T1",T1); getstr("T1rho",T1rho); getstr("T2",T2); getstr("TROSY",TROSY); getstr("Hdecflg", Hdecflg); getstr("Cdecflg", Cdecflg); /* 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 */ if(pwHs > 1e-6) tpwrs = tpwr - 20.0*log10(pwHs/(compH*pw*1.69)); /* needs 1.69 times more */ else /* power than a square pulse */ tpwrs = 0.0; tpwrs = (int) (tpwrs); if (tpwrsf<4095.0) tpwrs = tpwrs + 6.0; if (tpwrsf < 4095.0) { tpwrs = tpwrs + 6.0; pwr_dly = POWER_DELAY + PWRF_DELAY; } else pwr_dly = POWER_DELAY; /* 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;} /* make shapes and set up parameters for HH h**o-decoupling */ if(Cdecflg[0] == 'y') makeCdec(); if(Hdecflg[0] == 'y') makeHHdec(); if(Hdecflg[0] != 'n') { pwHH = pwHs; pwHs = 0.0; } /* CHECK VALIDITY OF PARAMETER RANGES */ if ((TROSY[A]=='y') && (gt1 < -2.0e-4 + pwHs + 1.0e-4 + 2.0*POWER_DELAY)) { text_error( " gt1 is too small. Make gt1 equal to %f or more.\n", (-2.0e-4 + pwHs + 1.0e-4 + 2.0*POWER_DELAY) ); psg_abort(1); } if((dm[A] == 'y' || dm[B] == 'y' || dm[C] == 'y' )) { text_error("incorrect dec1 decoupler flags! Should be 'nnn' "); psg_abort(1); } if((dm2[A] == 'y' || dm2[B] == 'y')) { text_error("incorrect dec2 decoupler flags! Should be 'nny' "); psg_abort(1); } if( dpwr2 > 50 ) { text_error("don't fry the probe, DPWR2 too large! "); psg_abort(1); } if( pw > 50.0e-6 ) { text_error("dont fry the probe, pw too high ! "); psg_abort(1); } if( pwN > 100.0e-6 ) { 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 ((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 == 2) icosel = -1; else { tsadd(t4,2,4); tsadd(t10,2,4); icosel = +1; } } else { if (phase1 == 2) {tsadd(t10,2,4); icosel = +1;} else icosel = -1; } if(Hdecflg[0] != 'n') ihh = icosel; /* 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); if(Hdecflg[0] != 'n') { delay(5.0e-5); rgpulse(pw,zero,rof1,0.0); rgpulse(pw,one,0.0,rof1); zgradpulse(1.5*gzlvl0, 0.5e-3); delay(5.0e-4); rgpulse(pw,zero,rof1,0.0); rgpulse(pw,one,0.0,rof1); zgradpulse(-gzlvl0, 0.5e-3); } delay(d1); /* xxxxxxxxxxxxxxxxx CONSTANT SAMPLE HEATING FROM N15 RF xxxxxxxxxxxxxxxxx */ if (T1rho[A]=='y') {dec2power(slNlvl); dec2rgpulse(relaxTmax-relaxT, zero, 0.0, 0.0); dec2power(pwNlvl);} if (T2[A]=='y') {ncyc = 8.0*100.0*(relaxTmax - relaxT); if (BPpwrlimits > 0.5) { dec2power(pwNlvl-3.0); /* reduce for probe protection */ pwN=pwN*compN*1.4; } if (ncyc > 0) {initval(ncyc,v1); loop(v1,v2); delay(0.625e-3 - pwN); dec2rgpulse(2*pwN, zero, 0.0, 0.0); delay(0.625e-3 - pwN); endloop(v2);} if (BPpwrlimits > 0.5) { dec2power(pwNlvl); /* restore normal value */ pwN=getval("pwN"); } } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ rcvroff(); if (TROSY[A]=='n') dec2rgpulse(pwN, zero, 0.0, 0.0); /*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 - pwHH); if(Hdecflg[0] != 'n') { obspower(tpwrs); if (tpwrsf<4095.0) obspwrf(tpwrsf); shaped_pulse("H2Osinc", pwHH, two, 5.0e-5, 0.0); obspower(tpwr); if (tpwrsf<4095.0) obspwrf(4095.0); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); obspower(tpwrs); if (tpwrsf<4095.0) obspwrf(tpwrsf); shaped_pulse("H2Osinc", pwHH, two, 5.0e-5, 0.0); obspower(tpwr); if (tpwrsf<4095.0) obspwrf(4095.0); } else sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); txphase(one); zgradpulse(gzlvl0, gt0); delay(lambda - gt0 - pwHH); rgpulse(pw, one, 0.0, 0.0); txphase(two); obspower(tpwrs); if (tpwrsf<4095.0) obspwrf(tpwrsf); shaped_pulse("H2Osinc", pwHs, two, 5.0e-5, 0.0); obspower(tpwr); if (tpwrsf<4095.0) obspwrf(4095.0); if (TROSY[A]=='y') zgradpulse(ihh*gzlvl3, gt3); else zgradpulse(-ihh*gzlvl3, gt3); dec2phase(t3); delay(2.0e-4); dec2rgpulse(calN*pwN, t3, 0.0, 0.0); txphase(zero); decphase(zero); /* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 RELAXATION xxxxxxxxxxxxxxxxxxxx */ if ( (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y') ) { dec2phase(one); zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */ delay(tNH - gt4 - 2.0*GRADIENT_DELAY); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, one, 0.0, 0.0); zgradpulse(gzlvl4, gt4); /* 2.0*GRADIENT_DELAY */ delay(tNH - gt4 - 2.0*GRADIENT_DELAY); } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ if (T1[A]=='y') { dec2rgpulse(pwN, one, 0.0, 0.0); dec2phase(three); zgradpulse(gzlvl0, gt0); /* 2.0*GRADIENT_DELAY */ delay(2.5e-3 - gt0 - 2.0*GRADIENT_DELAY - pw); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(2.5e-3 - pw); ncyc = (100.0*relaxT); initval(ncyc,v4); if (ncyc > 0) {loop(v4,v5); delay(2.5e-3 - pw); rgpulse(2.0*pw, two, 0.0, 0.0); delay(2.5e-3 - pw); delay(2.5e-3 - pw); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(2.5e-3 - pw); endloop(v5);} dec2rgpulse(pwN, three, 0.0, 0.0); } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ /* Theory suggests 8.0 is better than 2PI as RF */ /* field multiplier and experiment confirms this.*/ if (T1rho[A]=='y') /* Shift evolution of 2.0*pwN/PI for one pulse */ { /* at end left unrefocused as for normal sequence*/ delay(1.0/(8.0*slNrf) - pwN); decrgpulse(pwN, zero, 0.0, 0.0); dec2power(slNlvl); /* minimum 5ms spinlock to dephase */ dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); /* spins not locked */ sim3pulse(2.0*pw, 0.0, 2.0*pw, zero, zero, zero, 0.0, 0.0); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); ncyc = 100.0*relaxT; initval(ncyc,v4); if (ncyc > 0) {loop(v4,v5); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); sim3pulse(2.0*pw, 0.0, 2.0*pw, two, zero, zero, 0.0, 0.0); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); sim3pulse(2.0*pw, 0.0, 2.0*pw, zero, zero, zero, 0.0, 0.0); dec2rgpulse((2.5e-3-pw), zero, 0.0, 0.0); endloop(v5);} dec2power(pwNlvl); decrgpulse(pwN, zero, 0.0, 0.0); delay(1.0/(8.0*slNrf) + 2.0*pwN/PI - pwN); } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ if (T2[A]=='y') { dec2phase(zero); initval(0.0,v3); initval(180.0,v4); if (BPpwrlimits > 0.5) { dec2power(pwNlvl-3.0); /* reduce for probe protection */ pwN=pwN*compN*1.4; } ncyc = 100.0*relaxT; initval(ncyc,v5); loop(v5,v6); initval(3.0,v7); loop(v7,v8); delay(0.625e-3 - pwN); dec2rgpulse(2.0*pwN, zero, 0.0, 0.0); delay(0.625e-3 - pwN); endloop(v8); delay(0.625e-3 - pwN - SAPS_DELAY); add(v4,v3,v3); obsstepsize(1.0); xmtrphase(v3); /* SAPS_DELAY */ dec2rgpulse(2.0*pwN, zero, 0.0, 0.0); delay(0.625e-3 - pwN - pw); rgpulse(2*pw, zero, 0.0, 0.0); delay(0.625e-3 - pwN - pw ); dec2rgpulse(2.0*pwN, zero, 0.0, 0.0); xmtrphase(zero); /* SAPS_DELAY */ delay(0.625e-3 - pwN - SAPS_DELAY); initval(3.0,v9); loop(v9,v10); delay(0.625e-3 - pwN); dec2rgpulse(2.0*pwN, zero, 0.0, 0.0); delay(0.625e-3 - pwN); endloop(v10); endloop(v6); if (BPpwrlimits > 0.5) { dec2power(pwNlvl); /* restore normal value */ pwN=getval("pwN"); } } /* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */ txphase(zero); dec2phase(t9); if ( (NH2only[A]=='y') || (T1[A]=='y') || (T1rho[A]=='y') || (T2[A]=='y') ) { delay(tau1); /* optional sech/tanh pulse in middle of t1 */ if (C13refoc[A]=='y') /* WFG_START_DELAY */ {decshaped_pulse("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(2.0e-4 - 2.0*GRADIENT_DELAY); dec2rgpulse(2.0*pwN, t9, 0.0, 0.0); txphase(three); delay(gt1 + 2.0e-4 - pwHs - 1.0e-4 - 2.0*pwr_dly); obspower(tpwrs); if (tpwrsf<4095.0) obspwrf(tpwrsf); shaped_pulse("H2Osinc", pwHs, three, 5.0e-5, 0.0); obspower(tpwr); if (tpwrsf<4095.0) obspwrf(4095.0); 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 + 2.0e-4);} else {delay(tau1); rgpulse(2.0*pw, zero, 0.0, 0.0); delay(gt1 + 2.0e-4 - 2.0*pw); delay(tau1);} pw=getval("pw"); dec2rgpulse(2.0*pwN, t9, 0.0, 0.0); if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl1, gt1); else zgradpulse(gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ txphase(t4); dec2phase(t10); delay(2.0e-4 - 2.0*GRADIENT_DELAY); } if (T1rho[A]=='y') delay(POWER_DELAY); /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ if (TROSY[A]=='y') rgpulse(pw, t4, 0.0, 0.0); else sim3pulse(pw, 0.0, pwN, t4, zero, t10, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl5, gt5); if (TROSY[A]=='y') delay(lambda - 0.65*(pw + pwN) - gt5); else delay(lambda - 1.3*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); txphase(one); dec2phase(t11); delay(lambda - 1.3*pwN - gt5); sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(1.5*gzlvl5, gt5); delay(lambda - 1.3*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); dec2phase(t10); zgradpulse(1.5*gzlvl5, gt5); if (TROSY[A]=='y') delay(lambda - 1.6*pwN - gt5); else delay(lambda - 0.65*pwN - gt5); if (TROSY[A]=='y') dec2rgpulse(pwN, t10, 0.0, 0.0); else rgpulse(pw, zero, 0.0, 0.0); delay((gt1/10.0) + 1.0e-4 +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 */ if(Cdecflg[0] == 'y') { delay(gstab-2.0*POWER_DELAY-PRG_START_DELAY+rof2); rcvron(); statusdelay(C,1.0e-4); if (dm3[B] == 'y') { delay(1/dmf3); lk_sample(); } setreceiver(t12); pbox_decon(&Cdseq); if(Hdecflg[0] == 'y') homodec(&HHdseq); } else { delay(gstab+rof2); rcvron(); statusdelay(C,1.0e-4); if (dm3[B] == 'y') { delay(1/dmf3); lk_sample(); } setreceiver(t12); if(Hdecflg[0] == 'y') homodec(&HHdseq); } }
void pulsesequence() { /* DECLARE AND LOAD VARIABLES */ char f1180[MAXSTR], /* Flag to start t1 @ halfdwell */ f2180[MAXSTR], /* Flag to start t2 @ halfdwell */ mag_flg[MAXSTR], /* magic-angle coherence transfer gradients */ TROSY[MAXSTR], /* do TROSY on N15 and H1 */ CT_c[MAXSTR], h1dec[MAXSTR]; int icosel, /* used to get n and p type */ t1_counter=getval("t1_counter"), /* used for states tppi in t1 */ t2_counter=getval("t2_counter"), /* used for states tppi in t2 */ nli = getval("nli"), nli2 = getval("nli2"); double tau1, /* t1 delay */ tau2, /* t2 delay */ tauCC = 7.0e-3, /* delay for Ca to Cb cosy */ tauC = 13.3e-3, /* constantTime for 13Cb evolution */ timeTN = getval("timeTN"), /* constant time for 15N evolution */ kappa = 5.4e-3, lambda = 2.4e-3, zeta = 3.0e-3, taud = 1.7e-3, 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 */ /* 90 degree pulse at Cab (46ppm), first off-resonance null at CO (174ppm) */ pwC1, /* 90 degree pulse length on C13 at rf1 */ rf1, /* fine power for 5.1 kHz rf for 600MHz magnet */ /* 180 degree pulse at Ca (46ppm), first off-resonance null at CO(174ppm) */ pwC2, /* 180 degree pulse length at rf2 */ rf2, /* fine power for 11.4 kHz rf for 600MHz magnet */ /* the following pulse lengths for SLP pulses are automatically calculated */ /* by the macro "proteincal". SLP pulse shapes, "offC7" etc are called */ /* directly from your shapelib. */ pwC7 = getval("pwC7"), /*180 degree pulse at CO(174ppm) null at Ca(56ppm) */ pwC7a = getval("pwC7a"), /* pwC7a=pwC7, but not set to zero when pwC7=0 */ phshift7, /* phase shift induced on Cab by pwC7 ("offC7") pulse */ pwZ, /* the largest of pwC7 and 2.0*pwN */ pwZ1, /* the larger of pwC7a and 2.0*pwN for 1D experiments */ rf7, /* fine power for the pwC7 ("offC7") pulse */ /* the following pulse lengths for SLP pulses are automatically calculated */ /* by the macro "proteincal". SLP pulse shapes, "offC5" etc are called */ /* directly from your shapelib. */ pwC5 = getval("pwC5"), /*180 degree pulse at CO(174ppm) null at Ca(56ppm) */ rf5, /* fine power for the pwC7 ("offC7") pulse */ /* g3 inversion pulse in the t1 period (centred at 150ppm) */ pwCgCO_lvl = getval("pwCgCO_lvl"), pwCgCO = getval("pwCgCO"), compH = getval("compH"), /* adjustment for C13 amplifier compression */ compC = getval("compC"), /* adjustment for C13 amplifier compression */ pwHs = getval("pwHs"), /* H1 90 degree pulse length at tpwrs */ tpwrs, /* power for the pwHs ("H2Osinc") pulse */ pwHd, /* H1 90 degree pulse length at tpwrd */ tpwrd, /* rf for WALTZ decoupling */ waltzB1 = getval("waltzB1"), /* waltz16 field strength (in Hz) */ pwNlvl = getval("pwNlvl"), /* power for N15 pulses */ pwN = getval("pwN"), /* N15 90 degree pulse length at pwNlvl */ sw1 = getval("sw1"), sw2 = getval("sw2"), gstab = getval("gstab"), gt1 = getval("gt1"), /* coherence pathway gradients */ gzcal = getval("gzcal"), /* g/cm to DAC conversion factor */ gzlvl1 = getval("gzlvl1"), gzlvl2 = getval("gzlvl2"), gt0 = getval("gt0"), /* other gradients */ gt3 = getval("gt3"), gt4 = getval("gt4"), gt5 = getval("gt5"), gt7 = getval("gt7"), gt8 = getval("gt8"), gzlvl0 = getval("gzlvl0"), gzlvl3 = getval("gzlvl3"), gzlvl4 = getval("gzlvl4"), gzlvl5 = getval("gzlvl5"), gzlvl6 = getval("gzlvl6"), gzlvl7 = getval("gzlvl7"), gzlvl8 = getval("gzlvl8"); getstr("f1180",f1180); getstr("f2180",f2180); getstr("mag_flg",mag_flg); getstr("TROSY",TROSY); getstr("CT_c",CT_c); getstr("h1dec",h1dec); /* LOAD PHASE TABLE */ settable(t2,1,phy); 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 */ if( dpwrf < 4095 ) { printf("reset dpwrf=4095 and recalibrate C13 90 degree pulse"); psg_abort(1); } /* maximum fine power for pwC pulses */ rf0 = 4095.0; /* 90 degree pulse on Cab, null at CO 128ppm away */ pwC1 = sqrt(15.0)/(4.0*128.0*dfrq); rf1 = (compC*4095.0*pwC)/pwC1; rf1 = (int) (rf1 + 0.5); /* 180 degree pulse on Cab, null at CO 128ppm away */ pwC2 = sqrt(3.0)/(2.0*128.0*dfrq); rf2 = (4095.0*compC*pwC*2.0)/pwC2; rf2 = (int) (rf2 + 0.5); if( rf2 > 4095 ) { printf("Recalibrate so that C13 90 <22us*600/sfrq"); psg_abort(1);} /* 180 degree one-lobe sinc pulse on CO, null at Ca 118ppm away */ rf7 = (compC*4095.0*pwC*2.0*1.65)/pwC7a; /* needs 1.65 times more */ rf7 = (int) (rf7 + 0.5); /* power than a square pulse */ /* 90 degree one-lobe sinc pulse on CO, null at Ca 118ppm away */ rf5 = (compC*4095.0*pwC*1.69)/pwC5; /* needs 1.69 times more */ rf5 = (int) (rf5 + 0.5); /* power than a square pulse */ /* the pwC7 pulse at the middle of t1 */ if ((nli2 > 0.0) && (nli == 1.0)) nli = 0.0; if (pwC7a > 2.0*pwN) pwZ = pwC7a; else pwZ = 2.0*pwN; if ((pwC7==0.0) && (pwC7a>2.0*pwN)) pwZ1=pwC7a-2.0*pwN; else pwZ1=0.0; if ( nli > 1 ) pwC7 = pwC7a; if ( pwC7 > 0 ) phshift7 = 320.0; else phshift7 = 0.0; /* 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 and pulse time for WALTZ 1H decoupling */ pwHd = 1/(4.0 * waltzB1) ; tpwrd = tpwr - 20.0*log10(pwHd/(compH*pw)); tpwrd = (int) (tpwrd + 0.5); /* CHECK VALIDITY OF PARAMETER RANGES */ if ( 0.5*nli2*1/(sw2) > timeTN - WFG3_START_DELAY) { printf(" nli2 is too big. Make nli2 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); tsadd(t2,1,4);} if (TROSY[A]=='y') { if (phase2 == 2) icosel = +1; else {tsadd(t4,2,4); tsadd(t10,2,4); icosel = -1;} } else { if (phase2 == 2) {tsadd(t10,2,4); icosel = +1;} else icosel = -1; } /* Set up f1180 */ if( ix == 1) d2_init = d2; tau1 = d2_init + (t1_counter) / sw1; if((f1180[A] == 'y') && (nli > 1.0)) { tau1 += ( 1.0 / (2.0*sw1) ); if(tau1 < 0.2e-6) tau1 = 0.0; } tau1 = tau1/2.0; /* Set up f2180 */ if( ix == 1) d3_init = d3; tau2 = d3_init + (t2_counter) / sw2; if((f2180[A] == 'y') && (nli2 > 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(t1_counter % 2) { tsadd(t3,2,4); tsadd(t12,2,4); } 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(); obspower(tpwr); decpower(pwClvl); dec2power(pwNlvl); decpwrf(rf0); obsoffset(tof); txphase(zero); decphase(zero); dcplrphase(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); obspower(tpwrs); if (TROSY[A]=='y') { txphase(two); shaped_pulse("H2Osinc", pwHs, two, 5.0e-4, 0.0); obspower(tpwr); 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); obspower(tpwrd); /* POWER_DELAY */ decphase(zero); dec2phase(zero); decpwrf(rf7); delay(timeTN - 0.5*kappa - POWER_DELAY -WFG_START_DELAY); } else { txphase(zero); shaped_pulse("H2Osinc", pwHs, zero, 5.0e-4, 0.0); obspower(tpwrd); zgradpulse(gzlvl3, gt3); delay(2.0e-4); dec2rgpulse(pwN, zero, 0.0, 0.0); txphase(one); delay(kappa - pwHd - 2.0e-6 - PRG_START_DELAY); rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); /* PRG_START_DELAY */ xmtron(); decphase(zero); dec2phase(zero); decpwrf(rf7); delay(timeTN - kappa -WFG_START_DELAY); } sim3shaped_pulse("","offC7","",0.0, pwC7, 2.0*pwN, zero, zero, zero, 0.0, 0.0); decphase(t3); decpwrf(rf5); delay(timeTN -WFG_STOP_DELAY -pwHd); dec2rgpulse(pwN, zero, 0.0, 0.0); if (TROSY[A]=='n') { xmtroff(); obsprgoff(); rgpulse(pwHd,three,2.0e-6,0.0); } delay(2.0e-6); zgradpulse(gzlvl3, gt3); delay(2.0e-4); decpwrf(rf5); decshaped_pulse("offC5", pwC5, zero, 0.0, 0.0); delay(2.0e-6); zgradpulse(-gzlvl7, gt7); decpwrf(rf0); decphase(zero); delay(zeta - gt7 - 0.5*10.933*pwC-2.0e-6); 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-6); zgradpulse(-gzlvl7, gt7); decpwrf(rf5); decphase(one); txphase(one); delay(zeta - gt7 - 0.5*10.933*pwC - WFG_START_DELAY-2.0e-6); /* WFG_START_DELAY */ decshaped_pulse("offC5", pwC5, one, 0.0, 0.0); delay(2.0e-6); zgradpulse(1.33*gzlvl3,gt3); delay(200.0e-6); if(dm3[B] == 'y'){ /*optional 2H decoupling on */ dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0); dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); } decpwrf(rf1); decphase(t2); txphase(one); if (h1dec[A]=='y') { rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); /* PRG_START_DELAY */ xmtron(); } decrgpulse(pwC1, t3, 0.0, 0.0); decphase(zero); decpwrf(rf2); delay(tauCC -gt5 -202.0e-6 -POWER_DELAY- pwHd -PRG_STOP_DELAY -1/dmf3 -2.0e-6 - WFG_STOP_DELAY); if(dm3[B] == 'y') { /*optional 2H decoupling off */ dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank(); } else delay(1/dmf3 +WFG_STOP_DELAY); if(h1dec[A]=='y') { xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); } else delay(pwHd +2.0e-6 +PRG_STOP_DELAY); delay(2.0e-6); zgradpulse(-gzlvl5, gt5); delay(200.0e-6); decrgpulse(pwC2,zero,0.0,0.0); delay(2.0e-6); zgradpulse(-gzlvl5, gt5); delay(200.0e-6); decpwrf(rf1); if(h1dec[A]=='y'){ rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); /* PRG_START_DELAY */ xmtron(); } else delay(pwHd+2.0e-6+PRG_START_DELAY); if(dm3[B] == 'y'){ /*optional 2H decoupling on */ dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0); dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); } else delay(1/dmf3+WFG_START_DELAY); delay(tauCC -gt5 -202.0e-6 -POWER_DELAY -1/dmf3 -WFG_START_DELAY -POWER_DELAY -pwHd -2.0e-6 -PRG_START_DELAY -pwHd-2.0e-6-PRG_STOP_DELAY); if((h1dec[A]=='y') && (h1dec[B]=='n')) { xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,one,2.0e-6,0.0); decrgpulse(pwC1,t2,0.0,0.0); } else { delay(pwHd+2.0e-6+PRG_STOP_DELAY-POWER_DELAY); if ((h1dec[A]=='y')&&(h1dec[B]=='y')) { delay(POWER_DELAY); decrgpulse(pwC1,t2,0.0,0.0); } if ((h1dec[A]=='n')&&(h1dec[B]=='n')) { obspower(tpwr); simpulse(2.0*pw,pwC1,two,t2,0.0,0.0); /* Assuming 2.0*pw < pwC1 */ } } /* It could be h1dec='ny' ??? */ /* xxxxxxxxxxxxxxxxxxxxxx 13Cb EVOLUTION xxxxxxxxxxxxxxxxxx */ if (CT_c[0]=='n') { if ((nli>1.0) && (tau1>0.0)) { /* total 13C evolution equals d2 exactly */ /* 2.0*pwC1/PI compensates for evolution at 64% rate during pwC1 */ decpwrf(rf7); if(tau1 - 2.0*pwC1/PI - WFG3_START_DELAY - 0.5*pwZ > 0.0) { delay(tau1 - 2.0*pwC1/PI - WFG3_START_DELAY - 0.5*pwZ); /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC7", "", 0.0, pwC7a, 2.0*pwN, zero, zero, zero, 0.0, 0.0); initval(phshift7, v7); decstepsize(1.0); dcplrphase(v7); /* SAPS_DELAY */ delay(tau1 - 2.0*pwC1/PI - SAPS_DELAY - 0.5*pwZ - 2.0e-6); } else { initval(180.0, v7); decstepsize(1.0); dcplrphase(v7); /* SAPS_DELAY */ delay(2.0*tau1 - 4.0*pwC1/PI - SAPS_DELAY - 2.0e-6); } } else if (nli==1.0) { /* special 1D check of pwC7 phase enabled when nli=1 */ decpwrf(rf7); delay(10.0e-6 + SAPS_DELAY + 0.5*pwZ1 + WFG_START_DELAY); /* WFG3_START_DELAY */ sim3shaped_pulse("", "offC7", "", 0.0, pwC7, 2.0*pwN, zero, zero, zero, 2.0e-6, 0.0); initval(phshift7, v7); decstepsize(1.0); dcplrphase(v7); /* SAPS_DELAY */ delay(10.0e-6 + WFG3_START_DELAY + 0.5*pwZ1); } else{ /* 13Ca evolution refocused for 1st increment */ decpwrf(rf2); decrgpulse(pwC2, zero, 2.0e-6, 0.0); } } /* H1 dec. and H2 dec. status are not changed through nonCT evolution*/ else { /* 13C CONSTANT TIME EVOLUTION */ decpwrf(rf0); decpower(pwCgCO_lvl); if(h1dec[B]=='y') { if(tau1 - 2.0*pwC1/PI -WFG_START_DELAY -2*POWER_DELAY> 0.0) delay(tau1 - 2.0*pwC1/PI -WFG_START_DELAY - 2*POWER_DELAY); decshaped_pulse("CgCO1",pwCgCO,zero,0.0,0.0); delay(tauC -gt8 -202.0e-6 -pwHd -2.0e-6 -PRG_STOP_DELAY -pwCgCO -pwC2 -WFG_STOP_DELAY-1/dmf3); if(dm3[B] == 'y') { /*optional 2H decoupling off */ dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank(); } else delay(1/dmf3+WFG_STOP_DELAY); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); } if ((h1dec[B]=='n')&&(dm3[B]=='n')) { obspower(tpwr); if(tau1 - 2.0*pwC1/PI -WFG_START_DELAY -3*POWER_DELAY> 0.0) { delay(tau1 - 2.0*pwC1/PI -WFG3_START_DELAY - 3*POWER_DELAY); simshaped_pulse("","CgCO1",2.0*pw,pwCgCO,two,zero,0.0,0.0); } else simshaped_pulse("","CgCO1",2.0*pw,pwCgCO,two,zero,0.0,0.0); obspower(tpwrd); delay(tauC -gt8 -202.0e-6 -pwCgCO -pwC2 -POWER_DELAY); } if ((h1dec[B]=='n')&&(dm3[B]=='y')) { obspower(tpwr); if(tau1 - 2.0*pwC1/PI - WFG_START_DELAY -3*POWER_DELAY> 0.0) { delay(tau1 - 2.0*pwC1/PI - WFG3_START_DELAY - 3*POWER_DELAY); decshaped_pulse("CgCO1",pwCgCO,zero,0.0,0.0); } else decshaped_pulse("CgCO1",pwCgCO,zero,0.0,0.0); delay(taud-0.5*pwC2-WFG_START_DELAY-WFG_STOP_DELAY-pwCgCO); rgpulse(2.0*pw,two,0.0,0.0); obspower(tpwrd); delay(tauC -taud -gt8 -202e-6 -2.0*pw -POWER_DELAY -1/dmf3 -pwCgCO -pwC2 -WFG_STOP_DELAY); dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank(); } delay(2.0e-6); zgradpulse(gzlvl8,gt8); delay(200.0e-6-2*POWER_DELAY); decpower(pwClvl);decpwrf(rf2); decrgpulse(pwC2,zero,0.0,0.0); delay(2.0e-6); zgradpulse(gzlvl8,gt8); delay(200.0e-6-2*POWER_DELAY); decpower(pwCgCO_lvl);decpwrf(rf0); if(h1dec[A]=='y'){ rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); /* PRG_START_DELAY */ xmtron(); } else delay(pwHd+ 2.0e-6 +PRG_START_DELAY); if(dm3[B] == 'y'){ /*optional 2H decoupling on */ dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0); dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); } else delay(1/dmf3+WFG_START_DELAY); delay(tauC -tau1 -202.0e-6 -gt8 -pwCgCO -WFG_START_DELAY -WFG_STOP_DELAY -POWER_DELAY -1/dmf3 -WFG_START_DELAY -pwHd -2.0e-6 -PRG_START_DELAY); decshaped_pulse("CgCO2",pwCgCO,zero,0.0,0.0); } /* END of C13 CONSTANT TIME EVOLUTION */ decphase(one); decpower(pwClvl); decpwrf(rf1); decrgpulse(pwC1, one, 2.0e-6, 0.0); delay(tauCC - gt5 -202.0e-6 -2.0e-6 -pwHd -PRG_STOP_DELAY -1/dmf3 -WFG_STOP_DELAY); if(dm3[B] == 'y') { /*optional 2H decoupling off */ dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank(); } else delay(1/dmf3+WFG_STOP_DELAY); if(h1dec[B]=='y') { xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); } else delay(2.0e-6+pwHd+PRG_STOP_DELAY); delay(2.0e-6); zgradpulse(gzlvl5*1.33, gt5); delay(200.0e-6-2.0*POWER_DELAY); decpwrf(rf2); decphase(zero); decrgpulse(pwC2, zero, 0.0, 0.0); delay(2.0e-6); zgradpulse(gzlvl5*1.33,gt5); delay(200.0e-6-2.0*POWER_DELAY); decpwrf(rf1); decphase(t5); if(h1dec[A]=='y'){ rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); /* PRG_START_DELAY */ xmtron(); } else delay(pwHd+ 2.0e-6 +PRG_START_DELAY); if(dm3[B] == 'y'){ /*optional 2H decoupling on */ dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0); dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); } else delay(1/dmf3+WFG_START_DELAY); delay(tauCC - gt5 -202.0e-6 -1/dmf3 -WFG_START_DELAY -2.0e-6 -pwHd -PRG_START_DELAY); /*decrgpulse(pwC1, t5, 0.0, 0.0); */ decrgpulse(pwC1, zero, 0.0, 0.0); decpwrf(rf5); decshaped_pulse("offC5", pwC5, one, 0.0, 0.0); delay(zeta - gt7 -202.0e-6 - pwHd -2.0e-6 -PRG_STOP_DELAY -1/dmf3 -WFG_STOP_DELAY -0.5*10.933*pwC-2.0e-6); if(dm3[B] == 'y') { /*optional 2H decoupling off */ dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank(); } else delay(1/dmf3+WFG_STOP_DELAY); if(h1dec[A]=='y') { xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); } else delay(2.0e-6+pwHd+PRG_STOP_DELAY); delay(2.0e-6); zgradpulse(-gzlvl7, gt7); decpwrf(rf0); decphase(zero); delay(200.0e-6-2.0*POWER_DELAY); 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-6); zgradpulse(-gzlvl7, gt7); delay(200.0e-6); decpwrf(rf5); decphase(one); txphase(one); if(h1dec[A]=='y'){ rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); /* PRG_START_DELAY */ xmtron(); } else delay(pwHd+ 2.0e-6 +PRG_START_DELAY); if(dm3[B] == 'y'){ /*optional 2H decoupling on */ dec3unblank(); dec3rgpulse(1/dmf3, one, 0.0, 0.0); dec3unblank(); setstatus(DEC3ch, TRUE, 'w', FALSE, dmf3); } else delay(1/dmf3+WFG_START_DELAY); delay(zeta - gt7 - 0.5*10.933*pwC - WFG_START_DELAY-2.0e-6 -1/dmf3 -WFG_START_DELAY -pwHd -2.0e-6 -PRG_START_DELAY); /* WFG_START_DELAY */ decshaped_pulse("offC5", pwC5, t5, 0.0, 0.0); /* xxxxxxxxxxxxxxxxxx OPTIONS FOR N15 EVOLUTION xxxxxxxxxxxxxxxxxxxxx */ dec2phase(t8); txphase(one); dcplrphase(zero); obspower(tpwrd); if(dm3[B] == 'y') { /*optional 2H decoupling off */ dec3rgpulse(1/dmf3, three, 0.0, 0.0); dec3blank(); setstatus(DEC3ch, FALSE, 'w', FALSE, dmf3); dec3blank(); } if(h1dec[A]=='y') { xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); } zgradpulse(gzlvl4, gt4); delay(2.0e-4); if (TROSY[A]=='n') { rgpulse(pwHd,one,0.0,0.0); txphase(zero); delay(2.0e-6); obsprgon("waltz16", pwHd, 90.0); xmtron(); } dec2rgpulse(pwN, t8, 0.0, 0.0); decphase(zero); dec2phase(t9); decpwrf(rf7); delay(timeTN - tau2); sim3shaped_pulse("","offC7","",0.0, pwC7, 2.0*pwN, zero, zero, t9, 0.0, 0.0); dec2phase(t10); decpwrf(rf5); if (TROSY[A]=='y') { if (tau2 > gt1 + 2.0*GRADIENT_DELAY + 1.5e-4 + pwHs) { txphase(three); delay(timeTN - pwC2) ; /* WFG_START_DELAY */ decrgpulse(pwC2, zero, 0.0, 0.0); delay(tau2 - gt1 - 2.0*GRADIENT_DELAY - 1.5e-4 - pwHs); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwrs); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); shaped_pulse("H2Osinc", pwHs, three, 0.0, 0.0); txphase(t4); obspower(tpwr); /* POWER_DELAY */ delay(0.5e-4 - POWER_DELAY); } else if (tau2 > pwHs + 0.5e-4) { txphase(three); delay(timeTN-pwC2-gt1-2.0*GRADIENT_DELAY-1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwrs); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); /* WFG_START_DELAY */ decrgpulse(pwC2, zero, 0.0, 0.0); delay(tau2 - pwHs - 0.5e-4); shaped_pulse("H2Osinc", pwHs, three, 0.0, 0.0); txphase(t4); obspower(tpwr); /* POWER_DELAY */ delay(0.5e-4 - POWER_DELAY); } else { txphase(three); delay(timeTN - pwC2 - gt1 - 2.0*GRADIENT_DELAY - 1.5e-4 - pwHs); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwrs); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); /* WFG_START_DELAY */ shaped_pulse("H2Osinc", pwHs, three, 0.0, 0.0); txphase(t4); obspower(tpwr); /* POWER_DELAY */ delay(0.5e-4 - POWER_DELAY); decrgpulse(pwC2, zero, 0.0, 0.0); delay(tau2); } } else { if (tau2 > kappa) { delay(timeTN - pwC2); /* WFG_START_DELAY */ decrgpulse(pwC2, zero, 0.0, 0.0); delay(tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); delay(kappa - gt1 - 2.0*GRADIENT_DELAY - 1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); } else if (tau2 > (kappa - pwC2)) { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); /* WFG_START_DELAY */ decrgpulse(pwC2, zero, 0.0, 0.0); delay(kappa -pwC2 -gt1 -2.0*GRADIENT_DELAY -1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); } else if (tau2 > gt1 + 2.0*GRADIENT_DELAY + 1.0e-4) { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); delay(kappa - tau2 - pwC2 ); /* WFG_START_DELAY */ decrgpulse(pwC2, zero, 0.0, 0.0); delay(tau2 - gt1 - 2.0*GRADIENT_DELAY - 1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); } else { delay(timeTN + tau2 - kappa - PRG_STOP_DELAY - pwHd - 2.0e-6); xmtroff(); obsprgoff(); /* PRG_STOP_DELAY */ rgpulse(pwHd,three,2.0e-6,0.0); txphase(t4); delay(kappa-tau2-pwC2-gt1-2.0*GRADIENT_DELAY-1.0e-4); if (mag_flg[A]=='y') magradpulse(icosel*gzcal*gzlvl1, gt1); else zgradpulse(icosel*gzlvl1, gt1); /* 2.0*GRADIENT_DELAY */ obspower(tpwr); /* POWER_DELAY */ delay(1.0e-4 - POWER_DELAY); /* WFG_START_DELAY */ decrgpulse(pwC2, zero, 0.0, 0.0); delay(tau2); } } /* xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx */ if (TROSY[A]=='y') rgpulse(pw, t4, 0.0, 0.0); else sim3pulse(pw, 0.0, pwN, t4, zero, t10, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl5, gt5); if (TROSY[A]=='y') delay(lambda - 0.65*(pw + pwN) - gt5); else delay(lambda - 1.3*pwN - gt5); sim3pulse(2.0*pw, 0.0, 2.0*pwN, zero, zero, zero, 0.0, 0.0); zgradpulse(gzlvl5, gt5); txphase(one); dec2phase(t11); delay(lambda - 1.3*pwN - gt5); sim3pulse(pw, 0.0, pwN, one, zero, t11, 0.0, 0.0); txphase(zero); dec2phase(zero); zgradpulse(gzlvl6, 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(gzlvl6, 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) + gstab - 0.5*pw + 2.0*GRADIENT_DELAY + POWER_DELAY); rgpulse(2.0*pw, zero, 0.0, rof1); dec2power(dpwr2); /* POWER_DELAY */ if (mag_flg[A] == 'y') magradpulse(gzcal*gzlvl2, gt1/10.0); else zgradpulse(gzlvl2, gt1/10.0); /* 2.0*GRADIENT_DELAY */ statusdelay(C,gstab- rof1); if (dm3[B]=='y') lk_sample(); setreceiver(t12); }