| 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; |