AU program wurstqcpmg-split for splitting QCPMG echo train in topSpin2.1 operating system




Home and Applets > Pulse Program > 1D-QCPMG > AU Program wurstqcpmg-split for TopSpin2.1

Code for Avance III spectrometers with topSpin2.1 operating system

Carr-Purcell-Meiboom-Gill echo train

AU program for splitting echo train acquired with dfs_wurst_qcpmg.cb pulse program:

/*******************************************************************
wurstqcpmg-split (topspin2.1)

AU program for splitting echo train acquired with the pulse program 
dfs_wurst_qcpmg.cb into a series of 1D files containing each an echo
********************************************************************/

int size, sizeout, si2, tdout, td2, sizeofint, parmod, zeroth;
int pivot, ireal, irealecho, startExpno;
char binfile[255], boutfile[255], pulprog[255];
int *in1, *in2;
int order_a_BIT, first, echopoints, echos, l22, dead;
float del3, del6, pul3, pul1, dwell;
double swh;
char s1[255];

GETCURDATA;

startExpno = expno;

/* ---------------------------------------------*/
/* make sure program works on proper data set */

FETCHPARS("PARMODE",&parmod);
if (parmod != 0) STOPMSG(" Program only works on 1D data");

/* ---------------------------------------------*/
/* get relevant acquisition parameters */

FETCHPAR("TD",&td2);
FETCHPARS("SI",&si2);
FETCHPARS("SW_h",&swh);
FETCHPARS("D 6",&del6);
FETCHPARS("D 3",&del3);
FETCHPARS("P 3",&pul3);
FETCHPARS("P 1",&pul1);
FETCHPARS("L 22",&l22);
FETCHPARS("DW",&dwell);
FETCHPARS("BYTORDA",&order_a_BIT);

/* ---------------------------------------------*/
/* check for starting point */

GETINT("Enter pivot point : ",pivot);

/* ---------------------------------------------*/
/* calculate required loop parameters */

zeroth=pivot;
zeroth=(zeroth/2)*2;
first=0+zeroth;
/*first=(int)((del6*1000000.0+del3*2000000.0+pul1)/dwell+0.5)+zeroth;*/
first=(first/2)*2;
echopoints=(int)(del6*1000000.0/dwell+0.5);
echopoints=(echopoints/2)*2;
dead=(int)((del3*2000000.0+pul1+2)/dwell+0.5)+2;
/*dead=(int)((del3*2000000.0+pul1)/dwell+0.5)+2;*/
dead=(dead/2)*2;
echos=l22;
tdout=td2;     /* changed */
sizeout=tdout*sizeof(int);

/* ---------------------------------------------*/
/* open file and allocate array */

(void)sprintf(binfile,"%s/data/%s/nmr/%s/%d/fid",disk,user,name,expno);

/* ------With TopSpin 3.5, replace by-----------*/
/* (void)sprintf(binfile,"%s/%s/%s/%d/fid",disk,user,name,expno);*/
/* ---------------------------------------------*/

sizeofint=sizeof(int);
size=td2*sizeofint;
in1=calloc(td2,sizeof(int));
in2=calloc(td2,sizeof(int));

if ( (ireal=open(binfile, O_RDWR)) == -1) {
   Perror(DEF_ERR_OPT,binfile);
   ABORT;
}
if ( read(ireal,in1,size) == -1 ) {
   Perror(DEF_ERR_OPT,binfile);
   ABORT;
}

/* ---------------------------------------------*/
/* create final output array */

i2 = startExpno + 1;

TIMES(echos);
   WRA(i2)     /* no spectrum saved, FID only */
   i2++;
END;

i1 = first;
i3 = startExpno + 1;

TIMES(echos);

   (void)sprintf(boutfile,"%s/data/%s/nmr/%s/%d/fid",disk,user,name,i3);

/* ------With TopSpin 3.5, replace by-----------*/
/* (void)sprintf(boutfile,"%s/%s/%s/%d/fid",disk,user,name,i3);*/
/* ---------------------------------------------*/

   if ( (irealecho=open(boutfile, O_RDWR)) == -1) {
      Perror(DEF_ERR_OPT,boutfile);
      ABORT;
   }

   i2=0;
   TIMES2(td2);    
      in2[i2]=0;          /* clear data */
      i2++;
   END;

   i2=0;
   TIMES2(echopoints);
      in2[i2]=in1[i1];    /* copy an echo*/
      i2++;
      i1++;
   END;

   if ( lseek(irealecho, 0, SEEK_SET) == -1 ) {
      Perror(DEF_ERR_OPT,boutfile);
      ABORT;
   }
   if ( write(irealecho,in2,sizeout) == -1 ) {
      Perror(DEF_ERR_OPT,boutfile);
      ABORT;
   }
   (void)close(irealecho);

   i1+=dead-2;   /* disregard dead */
   i3++;         /* next file */
END;

/* ---------------------------------------------*/
/* correct relevant acquisition parameters */

STOREPAR("TD",tdout);
STOREPAR("TDeff",dead);
STOREPAR("SI",tdout*2);

(void)close(ireal);
free(in2);
free(in1);

(void)sprintf(text,"WURST QCPMG split transformation done");
Show_status(text);
QUIT
  

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