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// Copyright 2005-2006 Nanorex, Inc. See LICENSE file for details.
#include "simulator.h"
static char const rcsid[] = "$Id$";
// reads atom positions from an XYZ file into Positions[]
// returns the number of atoms read, or -1 for an error.
struct xyz *
readXYZ(char *filename, int *natoms)
{
int i;
float x, y, z;
char symbol[12];
struct xyz *positions;
FILE *f = fopen(filename, "r");
if (f == NULL) {
perror(filename);
return NULL;
}
if (fscanf(f, "%d\n", natoms) != 1 || *natoms < 1) {
fprintf(stderr, "error reading atom count from xyz file: %s\n", filename);
fclose(f);
return NULL;
}
positions= (struct xyz *)allocate(sizeof(struct xyz) * *natoms);
fscanf(f, "%*s\n"); // skip the RMS=xxx.xx line
for (i=0; i<*natoms; i++) {
if (fscanf(f, "%10s %f %f %f\n", symbol, &x, &y, &z) != 4) {
fprintf(stderr, "error reading atom %d from %s\n", i, filename);
fclose(f);
free(positions);
return NULL;
}
positions[i].x = x;
positions[i].y = y;
positions[i].z = z;
}
return positions;
}
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