205 |
|
|
206 |
|
char* MoleculeStamp::addAtom( AtomStamp* the_atom, int atomIndex ){ |
207 |
|
|
208 |
– |
char err[200]; |
209 |
– |
|
208 |
|
if( have_atoms && atomIndex < n_atoms ) atoms[atomIndex] = the_atom; |
209 |
|
else{ |
210 |
|
if( have_atoms ){ |
211 |
< |
sprintf( err, "MoleculeStamp error, %d out of nAtoms range", |
211 |
> |
sprintf( errMsg, "MoleculeStamp error, %d out of nAtoms range", |
212 |
|
atomIndex ); |
213 |
< |
return strdup( err ); |
213 |
> |
return strdup( errMsg ); |
214 |
|
} |
215 |
|
else return strdup("MoleculeStamp error, nAtoms not given before" |
216 |
|
"first atom declaration." ); |
221 |
|
|
222 |
|
char* MoleculeStamp::addBond( BondStamp* the_bond, int bondIndex ){ |
223 |
|
|
226 |
– |
char err[200]; |
224 |
|
|
225 |
|
if( have_bonds && bondIndex < n_bonds ) bonds[bondIndex] = the_bond; |
226 |
|
else{ |
227 |
|
if( have_bonds ){ |
228 |
< |
sprintf( err, "MoleculeStamp error, %d out of nBonds range", |
228 |
> |
sprintf( errMsg, "MoleculeStamp error, %d out of nBonds range", |
229 |
|
bondIndex ); |
230 |
< |
return strdup( err ); |
230 |
> |
return strdup( errMsg ); |
231 |
|
} |
232 |
|
else return strdup("MoleculeStamp error, nBonds not given before" |
233 |
|
"first bond declaration." ); |
238 |
|
|
239 |
|
char* MoleculeStamp::addBend( BendStamp* the_bend, int bendIndex ){ |
240 |
|
|
244 |
– |
char err[200]; |
241 |
|
|
242 |
|
if( have_bends && bendIndex < n_bends ) bends[bendIndex] = the_bend; |
243 |
|
else{ |
244 |
|
if( have_bends ){ |
245 |
< |
sprintf( err, "MoleculeStamp error, %d out of nBends range", |
245 |
> |
sprintf( errMsg, "MoleculeStamp error, %d out of nBends range", |
246 |
|
bendIndex ); |
247 |
< |
return strdup( err ); |
247 |
> |
return strdup( errMsg ); |
248 |
|
} |
249 |
|
else return strdup("MoleculeStamp error, nBends not given before" |
250 |
|
"first bend declaration." ); |
255 |
|
|
256 |
|
char* MoleculeStamp::addTorsion( TorsionStamp* the_torsion, int torsionIndex ){ |
257 |
|
|
262 |
– |
char err[200]; |
258 |
|
|
259 |
|
if( have_torsions && torsionIndex < n_torsions ) |
260 |
|
torsions[torsionIndex] = the_torsion; |
261 |
|
else{ |
262 |
|
if( have_torsions ){ |
263 |
< |
sprintf( err, "MoleculeStamp error, %d out of nTorsions range", |
263 |
> |
sprintf( errMsg, "MoleculeStamp error, %d out of nTorsions range", |
264 |
|
torsionIndex ); |
265 |
< |
return strdup( err ); |
265 |
> |
return strdup( errMsg ); |
266 |
|
} |
267 |
|
else return strdup("MoleculeStamp error, nTorsions not given before" |
268 |
|
"first torsion declaration." ); |
275 |
|
|
276 |
|
int i; |
277 |
|
short int no_atom; |
283 |
– |
char err[120]; |
278 |
|
|
279 |
|
if( !have_name || !have_atoms ){ |
280 |
|
if( !have_name ) return strdup( "MoleculeStamp error. Molecule's name" |
288 |
|
} |
289 |
|
|
290 |
|
if( no_atom ){ |
291 |
< |
sprintf( err, |
291 |
> |
sprintf( errMsg, |
292 |
|
"MoleculeStamp error. Not all of the atoms were" |
293 |
|
" declared in molecule \"%s\".\n", name ); |
294 |
< |
return strdup( err ); |
294 |
> |
return strdup( errMsg ); |
295 |
|
} |
296 |
|
|
297 |
|
return NULL; |