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/*******************************************************************************
* *
* Viewmol *
* *
* R E A D G R I D . C *
* *
* Copyright (c) Joerg-R. Hill, October 2003 *
* *
********************************************************************************
*
* $Id: readgrid.c,v 1.1 2003/11/07 11:14:21 jrh Exp $
* $Log: readgrid.c,v $
* Revision 1.1 2003/11/07 11:14:21 jrh
* Initial revision
*
*/
#include<errno.h>
#include<math.h>
#include<stdio.h>
#include<X11/Intrinsic.h>
#include "viewmol.h"
#include "dialog.h"
extern void GetMessageBoxButton(Widget, XtPointer, caddr_t);
extern char *getStringResource(Widget, char *);
extern int messgb(Widget, int, char *, struct PushButtonRow *, int);
extern void *getmem(size_t, size_t);
extern Widget topShell;
void readGrid(struct GRIDOBJECT *grid, FILE *file, char *line)
{
int data=FALSE, len=0, i=0;
char *word, format[6];
strncpy(grid->symmetry, "A", 1);
while ((fgets(line, MAXLENLINE, file)) != NULL)
{
if (strchr(line, '$')) return;
if (strstr(line, "origin"))
{
(void)strtok(line, " \t");
grid->origin[0]=atof(strtok(NULL, " \t"));
grid->origin[1]=atof(strtok(NULL, " \t"));
grid->origin[2]=atof(strtok(NULL, " \t"));
}
if (strstr(line, "vector1"))
{
(void)strtok(line, " \t");
grid->vector1[0]=atof(strtok(NULL, " \t"));
grid->vector1[1]=atof(strtok(NULL, " \t"));
grid->vector1[2]=atof(strtok(NULL, " \t"));
}
if (strstr(line, "vector2"))
{
(void)strtok(line, " \t");
grid->vector2[0]=atof(strtok(NULL, " \t"));
grid->vector2[1]=atof(strtok(NULL, " \t"));
grid->vector2[2]=atof(strtok(NULL, " \t"));
}
if (strstr(line, "vector3"))
{
(void)strtok(line, " \t");
grid->vector3[0]=atof(strtok(NULL, " \t"));
grid->vector3[1]=atof(strtok(NULL, " \t"));
grid->vector3[2]=atof(strtok(NULL, " \t"));
}
if (strstr(line, "grid1"))
{
(void)strtok(line, " \t");
(void)strtok(NULL, " \t");
grid->start[0]=0.52917706*atof(strtok(NULL, " \t"));
(void)strtok(NULL, " \t");
grid->step[0]=0.52917706*atof(strtok(NULL, " \t"));
(void)strtok(NULL, " \t");
grid->ngridpoints[0]=(int)(atof(strtok(NULL, " \t")))-1;
grid->npoints[0]=grid->ngridpoints[0];
}
if (strstr(line, "grid2"))
{
(void)strtok(line, " \t");
(void)strtok(NULL, " \t");
grid->start[1]=0.52917706*atof(strtok(NULL, " \t"));
(void)strtok(NULL, " \t");
grid->step[1]=0.52917706*atof(strtok(NULL, " \t"));
(void)strtok(NULL, " \t");
grid->ngridpoints[1]=(int)(atof(strtok(NULL, " \t")))-1;
grid->npoints[1]=grid->ngridpoints[1];
}
if (strstr(line, "grid3"))
{
(void)strtok(line, " \t");
(void)strtok(NULL, " \t");
grid->start[2]=0.52917706*atof(strtok(NULL, " \t"));
(void)strtok(NULL, " \t");
grid->step[2]=0.52917706*atof(strtok(NULL, " \t"));
(void)strtok(NULL, " \t");
grid->ngridpoints[2]=(int)(atof(strtok(NULL, " \t")))-1;
grid->npoints[2]=grid->ngridpoints[2];
}
if (strstr(line, "title"))
{
word=fgets(line, MAXLENLINE, file);
strncpy(grid->text, word, MAXLENLINE);
}
if (strstr(line, "type"))
{
(void)strtok(line, " \t");
word=strtok(NULL, " \t");
if (!strcmp(word, "mo"))
{
grid->type=GRIDREAD | MOLECULAR_ORBITAL;
word=strtok(NULL, " \t");
sscanf(word, "%d%s", &(grid->mo), grid->symmetry);
}
else if (!strcmp(word, "density"))
grid->type=GRIDREAD | DENSITY;
}
if (data)
{
while ((word=strchr(line, 'D')) != NULL) *word='E';
if ((word=strrchr(line, '\n')) != NULL) *word='\0';
word=line;
if (len == 0)
{
len=strlen(line) > 76 ? 16 : 15;
sprintf(format, "%%%.2dle", len);
}
while (sscanf(word, format, &grid->grid[i++]) != EOF) word+=len;
i--;
}
if (strstr(line, "plotdata"))
{
data=TRUE;
grid->grid=(double *)getmem((size_t)((grid->ngridpoints[0]+1)*(grid->ngridpoints[1]+1)
*(grid->ngridpoints[2]+1)), sizeof(double));
grid->resolution=(double)grid->ngridpoints[0];
i=0;
}
}
}
void adjustMONumbers(struct MOLECULE *mol)
{
register int i, j;
for (i=0; i<mol->ngridobjects; i++)
{
for (j=0; j<mol->nbasfu; j++)
{
if (!strcmp(mol->gridObjects[i].symmetry, mol->orbitals[j].symmetry))
{
if (--mol->gridObjects[i].mo == 0)
{
mol->gridObjects[i].mo=j;
break;
}
}
}
}
}
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