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/* A very simplistic .mol (or .sdf) writer */
/* A mol file contains no unit cell -- it is for molecules
* and the entries on each line need to be in precisely the correct column,
* so the format strings are very important
*
* This writer writes the V2000 format only
*/
#include<stdio.h>
#include "c2xsf.h"
void mol_write(FILE* outfile, struct contents *m){
int i;
if (m->title)
fprintf(outfile,"%s\n",m->title);
else
fprintf(outfile,"\n");
fprintf(outfile,"\n\n");
if (m->n>999) error_exit("Too many atoms for .mol output");
if (m->n<1) error_exit("No atoms for .mol output");
fprintf(outfile,"%3d 0 0 0 0 0 0 0 0 0999 V2000\n",m->n);
for(i=0;i<m->n;i++){
fprintf(outfile,"%10.4f%10.4f%10.4f %-3s\n",m->atoms[i].abs[0],
m->atoms[i].abs[1],m->atoms[i].abs[2],atno2sym(m->atoms[i].atno));
}
fprintf(outfile,"M END\n");
}
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