| 116 |
|
set<AtomType*>::iterator at; |
| 117 |
|
|
| 118 |
|
for (at = atypes.begin(); at != atypes.end(); ++at) { |
| 119 |
< |
|
| 120 |
< |
//for (atype1 = atomTypes->beginType(i1); atype1 != NULL; |
| 121 |
< |
// atype1 = atomTypes->nextType(i1)) { |
| 122 |
< |
|
| 119 |
> |
|
| 120 |
|
atype1 = *at; |
| 121 |
|
atid1 = atype1->getIdent(); |
| 122 |
|
iHash_[atid1].resize(nTypes); |
| 133 |
|
painCave.isFatal = 0; |
| 134 |
|
simError(); |
| 135 |
|
} |
| 136 |
< |
} |
| 137 |
< |
|
| 138 |
< |
if (atype1->isLennardJones()) { |
| 139 |
< |
sHash_[atid1] |= LJ_INTERACTION; |
| 140 |
< |
} |
| 141 |
< |
if (atype1->isElectrostatic()) { |
| 142 |
< |
sHash_[atid1] |= ELECTROSTATIC_INTERACTION; |
| 143 |
< |
} |
| 144 |
< |
if (atype1->isSticky()) { |
| 145 |
< |
sHash_[atid1] |= STICKY_INTERACTION; |
| 146 |
< |
} |
| 147 |
< |
if (atype1->isStickyPower()) { |
| 148 |
< |
sHash_[atid1] |= STICKY_INTERACTION; |
| 149 |
< |
} |
| 150 |
< |
if (atype1->isEAM()) { |
| 151 |
< |
sHash_[atid1] |= EAM_INTERACTION; |
| 152 |
< |
} |
| 153 |
< |
if (atype1->isSC()) { |
| 154 |
< |
sHash_[atid1] |= SC_INTERACTION; |
| 155 |
< |
} |
| 156 |
< |
if (atype1->isGayBerne()) { |
| 157 |
< |
sHash_[atid1] |= GB_INTERACTION; |
| 136 |
> |
|
| 137 |
> |
if (atype1->isLennardJones()) { |
| 138 |
> |
sHash_[atid1] |= LJ_INTERACTION; |
| 139 |
> |
} |
| 140 |
> |
if (atype1->isElectrostatic()) { |
| 141 |
> |
sHash_[atid1] |= ELECTROSTATIC_INTERACTION; |
| 142 |
> |
} |
| 143 |
> |
if (atype1->isSticky()) { |
| 144 |
> |
sHash_[atid1] |= STICKY_INTERACTION; |
| 145 |
> |
} |
| 146 |
> |
if (atype1->isStickyPower()) { |
| 147 |
> |
sHash_[atid1] |= STICKY_INTERACTION; |
| 148 |
> |
} |
| 149 |
> |
if (atype1->isEAM()) { |
| 150 |
> |
sHash_[atid1] |= EAM_INTERACTION; |
| 151 |
> |
} |
| 152 |
> |
if (atype1->isSC()) { |
| 153 |
> |
sHash_[atid1] |= SC_INTERACTION; |
| 154 |
> |
} |
| 155 |
> |
if (atype1->isGayBerne()) { |
| 156 |
> |
sHash_[atid1] |= GB_INTERACTION; |
| 157 |
> |
} |
| 158 |
|
} |
| 162 |
– |
|
| 159 |
|
// Now, iterate over all known types and add to the interaction map: |
| 160 |
|
|
| 161 |
|
map<int, AtomType*>::iterator it1, it2; |
| 371 |
|
atid1 = atype1->getIdent(); |
| 372 |
|
for (jt = it; jt != simTypes.end(); ++jt) { |
| 373 |
|
atype2 = (*jt); |
| 374 |
< |
atid1 = atype1->getIdent(); |
| 374 |
> |
atid2 = atype2->getIdent(); |
| 375 |
|
|
| 376 |
|
if (interactions_[atid1][atid2].size() == 0) { |
| 377 |
|
sprintf( painCave.errMsg, |
| 425 |
|
|
| 426 |
|
int& sHash = sHash_[sdat.atid]; |
| 427 |
|
|
| 428 |
< |
if ((sHash & EAM_INTERACTION) != 0) eam_->calcFunctional(sdat); |
| 428 |
> |
if ((sHash & EAM_INTERACTION) != 0) eam_->calcFunctional(sdat); |
| 429 |
|
if ((sHash & SC_INTERACTION) != 0) sc_->calcFunctional(sdat); |
| 430 |
|
|
| 431 |
|
// set<NonBondedInteraction*>::iterator it; |
