334 |
|
int i; |
335 |
|
short int no_atom, no_rigidbody; |
336 |
|
|
337 |
– |
// Fix for Rigid Bodies!!! Molecules may not have any atoms that |
338 |
– |
// they know about. They might have only rigid bodies (which then |
339 |
– |
// know about the atoms! |
340 |
– |
|
341 |
– |
|
337 |
|
if( !have_name ) return strdup( "MoleculeStamp error. Molecule's name" |
338 |
|
" was not given.\n" ); |
339 |
< |
|
340 |
< |
if( !have_rigidbodies && !have_atoms ){ |
341 |
< |
return strdup( "MoleculeStamp error. Molecule contains no atoms or RigidBodies." ); |
339 |
> |
|
340 |
> |
if( !have_atoms ){ |
341 |
> |
return strdup( "MoleculeStamp error. Molecule contains no atoms." ); |
342 |
|
} |
343 |
|
|
344 |
|
no_rigidbody = 0; |
366 |
|
} |
367 |
|
|
368 |
|
return NULL; |
369 |
< |
} |
375 |
< |
|
376 |
< |
|
377 |
< |
int MoleculeStamp::getTotAtoms() { |
378 |
< |
int total_atoms; |
379 |
< |
int i; |
380 |
< |
|
381 |
< |
total_atoms = n_atoms; |
382 |
< |
|
383 |
< |
if( rigidBodies != NULL ) { |
384 |
< |
for( i=0; i<n_rigidbodies; i++ ) |
385 |
< |
total_atoms += rigidBodies[i]->getNAtoms(); |
386 |
< |
} |
387 |
< |
|
388 |
< |
return total_atoms; |
389 |
< |
} |
390 |
< |
|
369 |
> |
} |