Mol *read_atomic_coordinates(const char *file)
{
long fpos;
float x, y, z;
int ord, natoms;
free_dyna();
if(find_string("Standard orientation")) {
do {
fpos = ftell(fp);
natoms = addTrajectoryStep();
} while(find_string("Standard orientation"));
}
else {
rewind(fp);
if(find_string("Z-Matrix orientation")) {
do {
fpos = ftell(fp);
natoms = addTrajectoryStep();
} while(find_string("Z-Matrix orientation"));
}
else {
rewind(fp);
if(find_string("Input orientation")) {
do {
fpos = ftell(fp);
natoms = addTrajectoryStep();
} while(find_string("Input orientation"));
}
}
}
Mol *mol = add_mol(file);
dynamics.molecule = mol;
dynamics.current = dynamics.ntotalsteps - 1;
fseek(fp, fpos, SEEK_SET);
if(!find_string("Coordinates (Angstroms)")) return 0;
if(!find_string("-----")) return 0;
fgets(line, 255, fp);
do {
if(flagG9803) {
if(sscanf(line, "%*d %d %*d %f %f %f", &ord, &x, &y, &z) != 4) return 0;
}
else {
if(sscanf(line, "%*d %d %f %f %f", &ord, &x, &y, &z) != 4) return 0;
}
if(ord >= 0) mol->AddNewAtom(ord, x, y, z);
fgets(line, 255, fp);
} while(!strstr(line, "------"));
return mol;
}
