| 93 |
|
AtomType* atype1; |
| 94 |
|
AtomType* atype2; |
| 95 |
|
pair<AtomType*, AtomType*> key; |
| 96 |
– |
pair<set<NonBondedInteraction*>::iterator, bool> ret; |
| 96 |
|
|
| 97 |
|
for (atype1 = atomTypes->beginType(i1); atype1 != NULL; |
| 98 |
|
atype1 = atomTypes->nextType(i1)) { |
| 119 |
|
|
| 120 |
|
for( it2 = typeMap_.begin(); it2 != typeMap_.end(); ++it2) { |
| 121 |
|
atype2 = (*it2).second; |
| 122 |
< |
|
| 124 |
< |
bool vdwExplicit = false; |
| 125 |
< |
bool metExplicit = false; |
| 126 |
< |
// bool hbExplicit = false; |
| 127 |
< |
|
| 122 |
> |
|
| 123 |
|
key = make_pair(atype1, atype2); |
| 124 |
|
|
| 125 |
|
if (atype1->isLennardJones() && atype2->isLennardJones()) { |
| 154 |
|
|
| 155 |
|
if (nbiType != NULL) { |
| 156 |
|
|
| 157 |
+ |
bool vdwExplicit = false; |
| 158 |
+ |
bool metExplicit = false; |
| 159 |
+ |
// bool hbExplicit = false; |
| 160 |
+ |
|
| 161 |
|
if (nbiType->isLennardJones()) { |
| 162 |
|
// We found an explicit Lennard-Jones interaction. |
| 163 |
|
// override all other vdw entries for this pair of atom types: |
