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/*******************************************************************************
* *
* Viewmol *
* *
* R E A D F R A M E . C *
* *
* Copyright (c) Joerg-R. Hill, October 2003 *
* *
********************************************************************************
*
* $Id: readframe.c,v 1.6 2004/08/29 15:00:33 jrh Exp $
* $Log: readframe.c,v $
* Revision 1.6 2004/08/29 15:00:33 jrh
* Release 2.4.1
*
* Revision 1.5 2003/11/07 11:13:18 jrh
* Release 2.4
*
* Revision 1.4 2000/12/10 15:15:02 jrh
* Release 2.3
*
* Revision 1.3 1999/05/24 01:27:10 jrh
* Release 2.2.1
*
* Revision 1.2 1999/02/07 21:55:39 jrh
* Release 2.2
*
* Revision 1.1 1998/01/26 00:35:17 jrh
* Initial revision
*
*/
#include<ctype.h>
#include<stdio.h>
#include<stdlib.h>
#include<string.h>
#define MAXLENLINE 84
#define FALSE 0
#define TRUE 1
int readFrame(FILE *mainfile, int pbc, int first, double conv, int version,
long *offset)
{
double energy;
long start;
static int cycle=0;
int realEnd=FALSE, na=0, iend;
char line[MAXLENLINE], *word, *w;
*offset=ftell(mainfile);
fgets(line, MAXLENLINE, mainfile);
if (first)
{
printf("$title\n");
/* Cutoff spaces */
iend=strlen(line) > 65 ? 64 : strlen(line)-1;
word=&line[iend];
while (*word == ' ' || *word == '\n') word--;
word++;
*word='\0';
word=&line[0];
while (*word == ' ') word++;
printf("%s\n", word);
fgets(line, MAXLENLINE, mainfile);
}
else
{
word=line+64;
/* Energies in car/arc files are supposed to be in thermochemical kcal/mol */
energy=atof(word)/627.50959;
cycle++;
printf(" cycle = %d SCF energy = %17.10f |dE/dxyz| = 0.000000\n", cycle, energy);
}
/*if (first)
{
printf("$coord %12.8f\n", conv);
conv=(double)1.0/conv;
}*/
while (fgets(line, MAXLENLINE, mainfile) != NULL)
{
if (strstr(line, "end") == NULL && line[0] != '!')
{
if (strstr(line, "PBC") == &line[0])
{
if (first)
{
printf("$unitcell %s\n", strtok(line, "(")+3);
printf("$symmetry %s\n", strtok(NULL, ")"));
}
else
printf(" unitcell %s\n", strtok(line, "(")+3);
}
else
{
if (first && na == 0)
{
printf("$coord %12.8f\n", conv);
conv=(double)1.0/conv;
}
word=strtok(line+6, " \t");
printf("%22.14f ", conv*atof(word));
if (strlen(word) > 15)
{
if ((w=strchr(word, '.')) != NULL) word=w+10;
else word+=16;
}
else
word=strtok(NULL, " \t");
printf("%22.14f ", conv*atof(word));
if (strlen(word) > 15)
{
if ((w=strchr(word, '.')) != NULL) word=w+10;
else word+=16;
}
else
word=strtok(NULL, " \t");
printf("%22.14f ", conv*atof(word));
word=strtok(NULL, " \t");
word=strtok(NULL, " \t");
word=strtok(NULL, " \t");
if (version < 2)
printf("%s\n", word);
else
{
word=strtok(NULL, " \t");
printf("%s\n", word);
}
if (realEnd) realEnd=FALSE;
na++;
}
}
else
{
if (realEnd)
{
if (!first)
{
while (na--) printf("%22.14e%22.14e%22.14e\n", 0.0, 0.0, 0.0);
}
start=ftell(mainfile);
if (fgets(line, MAXLENLINE, mainfile) != NULL)
{
(void)fseek(mainfile, start, SEEK_SET);
return(TRUE);
}
else
return(FALSE);
}
else
realEnd=TRUE;
}
}
return(TRUE);
}
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