114 |
|
|
115 |
|
if( next != NULL ) next->add(info); |
116 |
|
else{ |
117 |
< |
next = new LinkedType(); |
117 |
> |
next = new LinkedAtomType(); |
118 |
|
strcpy(next->name, info.name); |
119 |
|
next->isDipole = info.isDipole; |
120 |
|
next->isSSD = info.isSSD; |
197 |
|
|
198 |
|
if( next != NULL ) next->add(info); |
199 |
|
else{ |
200 |
< |
next = new LinkedType(); |
200 |
> |
next = new LinkedBondType(); |
201 |
|
strcpy(next->nameA, info.nameA); |
202 |
|
strcpy(next->nameB, info.nameB); |
203 |
|
strcpy(next->type, info.type); |
266 |
|
|
267 |
|
if( next != NULL ) next->add(info); |
268 |
|
else{ |
269 |
< |
next = new LinkedType(); |
269 |
> |
next = new LinkedBendType(); |
270 |
|
strcpy(next->nameA, info.nameA); |
271 |
|
strcpy(next->nameB, info.nameB); |
272 |
|
strcpy(next->nameC, info.nameC); |
350 |
|
|
351 |
|
if( next != NULL ) next->add(info); |
352 |
|
else{ |
353 |
< |
next = new LinkedType(); |
353 |
> |
next = new LinkedTorsionType(); |
354 |
|
strcpy(next->nameA, info.nameA); |
355 |
|
strcpy(next->nameB, info.nameB); |
356 |
|
strcpy(next->nameC, info.nameC); |
1071 |
|
|
1072 |
|
DirectionalAtom* dAtom; |
1073 |
|
|
1074 |
< |
for( i=0; i<nAtoms; i++ ){ |
1074 |
> |
for(int i=0; i<nAtoms; i++ ){ |
1075 |
|
|
1076 |
|
currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |
1077 |
|
if( currentAtomType == NULL ){ |