/*** ^^A -*-C++-*- **********************************************/
/*	PMLG shapes			29.01.2002       	*/
/****************************************************************/
/*	Short Description :					*/
/*	Program to calculate shape file for			*/
/*	phase modulated Lee-Goldburg sequences 			*/
/****************************************************************/
/*	Keywords :                                              */
/*	shaped pulse, FSLG					*/
/****************************************************************/
/*	Description/Usage:  					*/
/*	Following the paper by E. Vinogradow, P.K. Madhu,   	*/
/*	and S. Vega  Chem. Phys. Lett. 314, 443-450 (1999)	*/				
/*	Creates shape for FSLG sequence according to what the   */
/*	experiment needs      					*/
/*	One can chose the resolution - slices (parameter m) and */
/*	the number of FSLG units x,x_bar   			*/
/*  	or symmetric units (x, x_bar)*n; (x_bar, x)*n       	*/
/*	that should allow for most convenient custom design of  */
/*	the FSLG / PMLG shape for the planned experiment.	*/
/*	  				  			*/
/****************************************************************/
/*	Author(s) :						*/
/*	Name		: Jochem Struppe			*/
/*	Organisation	: Bruker BioSpin GmbH			*/
/*	Email		: jochem.struppe@nmr.bruker-biospin.com	*/
/****************************************************************/
/*	Name		Date	Modification:			*/
/*	jos		010724	created				*/
/*	jos		020129	revised				*/
/****************************************************************/
/*
$Id: pmlg_shape,v 1.2 2006/12/12 14:43:07 hb Exp $
*/

FILE *fwave;
char outfile[256],outputfile[PATH_MAX],filename[PATH_MAX];
double  omega, deltaalpha, start;
double alpha, alpha_bar, alphatr, alphatr_bar;
double x[32], x_bar[32], xtr[32], xtr_bar[32];
int ntimestr=0, ntimes, m, count, total,i, k, j, nlines;

m=9;
ntimes=4;
count=2;

GETINT("please enter the number of steps for one FSLG 294 degree pulse;",m)

GETINT("please enter the number (e.g. 1 .. 4) of x,x_bar subcycles:", ntimes)

i1=Proc_err(QUESTION_OPT, "do you want to use time reversed x_bar,x subcycles:?\n"
			  "OK for yes, cancel for no");

if(i1==ERR_OK)
   ntimestr=ntimes;

if(i1==ERR_CANCEL)
   ntimestr=0;


nlines=2*m*(ntimes+ntimestr);

Proc_err(INFO_OPT,"you have chosen %d steps and %d subcycles with total %d lines\n"
                  "and %d full FSLG cycles", m, ntimes, nlines, ntimes+ntimestr);

GETINT("please enter the number (x,x_bar)*n (x_bar,x)*n blocks:", count)


/* read parameters for sweep calculation from file	*/
/* and store shaped pulse filename			*/

GETSTRING("Name for the shape file?",outfile)

/* various calculations */

omega=207.8;
deltaalpha=207.8/m;
start=deltaalpha/2.0;

total=(ntimes+ntimestr)*count;


nlines=2*m*total;

Proc_err(1,"nlines=%d",nlines);
Proc_err(1,"total FSLG cycles=%d",total);

if(nlines<1)
{
    Proc_err(INFO_OPT, "no shape defined Zero lines!!\n ABORT!!!");
    ABORT
}

if(nlines>12000)
{
    Proc_err(INFO_OPT, "shape is too large >12000 lines!!\n  ABORT!!!");
    ABORT
}

for(i=1; i<m+1; i++) {
    alpha=start+(i-1)*omega/m;
    alpha_bar=start-180.0+omega/m*(m-i);
         if(alpha<0.0) alpha=alpha+360.0;
         if(alpha>360.0) alpha=alpha-360.0;
    x[i]=alpha;
         if(alpha_bar<0.0) alpha_bar=alpha_bar+360.0;
         if(alpha_bar>360.0) alpha_bar=alpha_bar-360.0;
    x_bar[i] = alpha_bar;
   }

for(i=1; i<m+1; i++) {
    alphatr=(i-m)*omega/m-start;
    alphatr_bar=180 -start-omega/m*(i-1);
         if(alphatr<0.0) alphatr=alphatr+360.0;
         if(alphatr>360.0) alphatr=alphatr-360.0;
    xtr[i]=alphatr;
         if(alphatr_bar<0.0) alphatr_bar=alphatr_bar+360.0;
         if(alphatr_bar>360.0) alphatr_bar=alphatr_bar-360.0;
    xtr_bar[i] = alphatr_bar;
   }


/* open outputfile for shaped pulse			*/

if (getParfileDirForRead(outfile, SHAPE_DIRS, outputfile) < 0)
{
    Proc_err(DEF_ERR_OPT, "%s: %s", outfile, outputfile);
    ABORT
}

(void)strcpy(filename,outputfile);

if ((fwave=fopen(outputfile, "wt")) == 0 )
{
    Perror(DEF_ERR_OPT,outfile);
    ABORT
}

/* store amplitude values in shaped pulse file		*/

fprintf(fwave,"##TITLE= %s\n",filename);
fprintf(fwave,"##USAGE= Vega shape with %d steps and %d xx_bar and %d x_barx cycles and %d total cycles \n",m,ntimes, ntimestr, total);
fprintf(fwave,"##JCAMP-DX= 5.00 $$ Bruker JCAMP library\n");
fprintf(fwave,"##DATA TYPE= Shape Data\n");
fprintf(fwave,"##ORIGIN= Bruker BioSpin\n");
fprintf(fwave,"##DATE= 01/01/30\n");
fprintf(fwave,"##TIME= 08:15:00\n");
fprintf(fwave,"##MINX= -1.000000e+02\n");
fprintf(fwave,"##MAXX= 1.000000e+02\n");
fprintf(fwave,"##MINY= 0.000000e+00\n");
fprintf(fwave,"##MAXY= 0.000000e+00\n");
fprintf(fwave,"##$SHAPE_EXMODE= None\n");
fprintf(fwave,"##$SHAPE_TOTROT= 0.000000e+00\n");
fprintf(fwave,"##$SHAPE_BWFAC= 0.000000e+00\n");
fprintf(fwave,"##$SHAPE_INTEGFAC= 7.460936e-01\n");
fprintf(fwave,"##$SHAPE_MODE= 1\n");
fprintf(fwave,"##NPOINTS=%d\n",nlines);
fprintf(fwave,"##XYPOINTS= (XY..YX)\n");

for(k=1; k<count+1; k++){
	for(j=1; j<ntimes+1; j++){
   		for  (i=1; i<m+1; i++) fprintf(fwave,"1.000000e+02, %3.4e\n",x[i]);
   		for  (i=1; i<m+1; i++) fprintf(fwave,"1.000000e+02, %3.4e\n",x_bar[i]);
   	}	
	for(j=1; j<ntimestr+1; j++){
   		for  (i=1; i<m+1; i++) fprintf(fwave,"1.000000e+02, %3.4e\n",xtr_bar[i]);
   		for  (i=1; i<m+1; i++) fprintf(fwave,"1.000000e+02, %3.4e\n",xtr[i]);
   	}
}

fprintf(fwave,"##END\n");
fclose(fwave);
Show_status("parameter and waveform file stored!");
sleep(1);

QUIT