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/*******************************************************************************
* *
* Viewmol *
* *
* B I O . C *
* *
* Copyright (c) Joerg-R. Hill, December 2000 *
* *
********************************************************************************
*
* $Id: bio.c,v 1.5 2000/12/10 15:01:48 jrh Exp $
* $Log: bio.c,v $
* Revision 1.5 2000/12/10 15:01:48 jrh
* Release 2.3
*
* Revision 1.4 1999/05/24 01:28:23 jrh
* Release 2.2.1
*
* Revision 1.3 1999/02/07 21:44:18 jrh
* Release 2.2
*
* Revision 1.2 1998/01/26 00:47:02 jrh
* Release 2.1
*
* Revision 1.1 1996/12/10 18:39:47 jrh
* Initial revision
*
*/
#include<ctype.h>
#include<stdio.h>
#include<stdlib.h>
#include<string.h>
#include<unistd.h>
#define TRUE 1
#define FALSE 0
#define MAXLENLINE 82
int readFrame(FILE *, int, int, double, int);
void readNormalModes(FILE *);
extern void *getmem(size_t, size_t);
extern void fremem(void **);
int main(int argc, char **argv)
{
FILE *mainfile, *file;
char line[MAXLENLINE], hessian[MAXLENLINE], *word;
int version, pbc=FALSE;
if ((mainfile=fopen(argv[1], "r")) == NULL)
{
printf("$error noFile 1 %s\n", argv[1]);
printf("$end\n");
exit(-1);
}
fgets(line, MAXLENLINE, mainfile);
if (strstr(line, "!BIOSYM archive") == NULL)
{
printf("$error wrongFiletype 1 %s\n", argv[1]);
printf("$end\n");
exit(-1);
}
sscanf(line+15, "%d", &version);
/*if (version < 2)
{
printf("$error unsupportedVersion 1 %d\n", version);
printf("$end\n");
exit(-1);
} */
fgets(line, MAXLENLINE, mainfile);
if (strstr(line, "PBC=ON") != NULL) pbc=TRUE;
if (readFrame(mainfile, pbc, TRUE, 1.0, version))
{
printf("$grad cartesian gradients\n");
while(readFrame(mainfile, pbc, FALSE, 1.0, version));
}
fclose(mainfile);
strcpy(hessian, argv[1]);
if ((word=strrchr(hessian, '.')))
strcpy(word, ".hessian");
else
strcat(hessian, ".hessian");
if ((file=fopen(hessian, "r")) != NULL)
{
readNormalModes(file);
fclose(file);
}
printf("$end\n");
return(0);
}
void readNormalModes(FILE *file)
{
double *nm;
int nfreq;
char line[MAXLENLINE], *word;
register int i, j;
fgets(line, MAXLENLINE, file);
if (strncmp(line, "!BIOSYM hessian", 15)) return;
while (fgets(line, MAXLENLINE, file) != NULL)
{
if (strstr(line, "#frequencies and intensities"))
{
printf("$vibrational spectrum\n");
fscanf(file, "%d\n", &nfreq);
for (i=0; i<nfreq; i++)
{
fgets(line, MAXLENLINE, file);
word=strrchr(line, '\n');
if (word != NULL) *word='\0';
printf("A1 %s 1.0\n", line);
}
}
if (strstr(line, "#normal_modes"))
{
printf("$vibrational normal modes\n");
fscanf(file, "%d\n", &nfreq);
nm=(double *)getmem(nfreq*nfreq, sizeof(double));
for (i=0; i<nfreq; i++)
{
for (j=0; j<nfreq; j++)
fscanf(file, "%lf", &nm[i+nfreq*j]);
fgets(line, MAXLENLINE, file);
}
for (i=1; i<=nfreq; i++)
{
printf("%d 1 ", i);
for (j=1; j<=nfreq; j++)
{
printf("%14.10f", nm[(j-1)+nfreq*(i-1)]);
if (j % 5 == 0) printf("\n%d %d ", i, j);
}
printf("\n");
}
fremem((void *)&nm);
}
}
}
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