| 58 |
|
EAM* InteractionManager::eam_ = new EAM(); |
| 59 |
|
SC* InteractionManager::sc_ = new SC(); |
| 60 |
|
Electrostatic* InteractionManager::electrostatic_ = new Electrostatic(); |
| 61 |
+ |
MAW* InteractionManager::maw_ = new MAW(); |
| 62 |
|
SwitchingFunction* InteractionManager::switcher_ = new SwitchingFunction(); |
| 63 |
|
|
| 64 |
|
InteractionManager* InteractionManager::Instance() { |
| 77 |
|
sc_->setForceField(forceField_); |
| 78 |
|
morse_->setForceField(forceField_); |
| 79 |
|
electrostatic_->setForceField(forceField_); |
| 80 |
+ |
maw_->setForceField(forceField_); |
| 81 |
|
|
| 82 |
|
ForceFieldOptions& fopts = forceField_->getForceFieldOptions(); |
| 83 |
|
// Force fields can set options on how to scale van der Waals and electrostatic |
| 233 |
|
interactions_[key].insert(sc_); |
| 234 |
|
metExplicit = true; |
| 235 |
|
} |
| 236 |
+ |
|
| 237 |
+ |
if (nbiType->isMAW()) { |
| 238 |
+ |
if (vdwExplicit) { |
| 239 |
+ |
sprintf( painCave.errMsg, |
| 240 |
+ |
"InteractionManager::initialize found more than one explicit\n" |
| 241 |
+ |
"\tvan der Waals interaction for atom types %s - %s\n", |
| 242 |
+ |
atype1->getName().c_str(), atype2->getName().c_str()); |
| 243 |
+ |
painCave.severity = OPENMD_ERROR; |
| 244 |
+ |
painCave.isFatal = 1; |
| 245 |
+ |
simError(); |
| 246 |
+ |
} |
| 247 |
+ |
// We found an explicit MAW interaction. |
| 248 |
+ |
// override all other vdw entries for this pair of atom types: |
| 249 |
+ |
set<NonBondedInteraction*>::iterator it; |
| 250 |
+ |
for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) { |
| 251 |
+ |
InteractionFamily ifam = (*it)->getFamily(); |
| 252 |
+ |
if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it); |
| 253 |
+ |
} |
| 254 |
+ |
interactions_[key].insert(maw_); |
| 255 |
+ |
vdwExplicit = true; |
| 256 |
+ |
} |
| 257 |
|
} |
| 258 |
|
} |
| 259 |
|
|
