| 67 |
|
eam_->setForceField(forceField_); |
| 68 |
|
sc_->setForceField(forceField_); |
| 69 |
|
morse_->setForceField(forceField_); |
| 70 |
+ |
electrostatic_->setSimInfo(info_); |
| 71 |
|
electrostatic_->setForceField(forceField_); |
| 72 |
|
maw_->setForceField(forceField_); |
| 73 |
|
|
| 242 |
|
} |
| 243 |
|
|
| 244 |
|
|
| 245 |
< |
// make sure every pair of atom types in this simulation has a |
| 246 |
< |
// non-bonded interaction: |
| 245 |
> |
// Make sure every pair of atom types in this simulation has a |
| 246 |
> |
// non-bonded interaction. If not, just inform the user. |
| 247 |
|
|
| 248 |
|
set<AtomType*> simTypes = info_->getSimulatedAtomTypes(); |
| 249 |
|
set<AtomType*>::iterator it, jt; |
| 250 |
+ |
|
| 251 |
|
for (it = simTypes.begin(); it != simTypes.end(); ++it) { |
| 252 |
|
atype1 = (*it); |
| 253 |
< |
for (jt = simTypes.begin(); jt != simTypes.end(); ++jt) { |
| 253 |
> |
for (jt = it; jt != simTypes.end(); ++jt) { |
| 254 |
|
atype2 = (*jt); |
| 255 |
|
key = make_pair(atype1, atype2); |
| 256 |
|
|
| 257 |
|
if (interactions_[key].size() == 0) { |
| 258 |
|
sprintf( painCave.errMsg, |
| 259 |
< |
"InteractionManager unable to find an appropriate non-bonded\n" |
| 260 |
< |
"\tinteraction for atom types %s - %s\n", |
| 259 |
> |
"InteractionManager could not find a matching non-bonded\n" |
| 260 |
> |
"\tinteraction for atom types %s - %s\n" |
| 261 |
> |
"\tProceeding without this interaction.\n", |
| 262 |
|
atype1->getName().c_str(), atype2->getName().c_str()); |
| 263 |
|
painCave.severity = OPENMD_INFO; |
| 264 |
< |
painCave.isFatal = 1; |
| 264 |
> |
painCave.isFatal = 0; |
| 265 |
|
simError(); |
| 266 |
|
} |
| 267 |
|
} |
| 269 |
|
|
| 270 |
|
initialized_ = true; |
| 271 |
|
} |
| 272 |
+ |
|
| 273 |
+ |
void InteractionManager::setCutoffRadius(RealType rcut) { |
| 274 |
+ |
|
| 275 |
+ |
electrostatic_->setCutoffRadius(rcut); |
| 276 |
+ |
eam_->setCutoffRadius(rcut); |
| 277 |
+ |
} |
| 278 |
+ |
|
| 279 |
+ |
void InteractionManager::setSwitchingRadius(RealType rswitch) { |
| 280 |
+ |
electrostatic_->setSwitchingRadius(rswitch); |
| 281 |
+ |
} |
| 282 |
|
|
| 283 |
|
void InteractionManager::doPrePair(InteractionData idat){ |
| 284 |
|
|
| 285 |
|
if (!initialized_) initialize(); |
| 286 |
|
|
| 287 |
+ |
// excluded interaction, so just return |
| 288 |
+ |
if (idat.excluded) return; |
| 289 |
+ |
|
| 290 |
|
set<NonBondedInteraction*>::iterator it; |
| 291 |
|
|
| 292 |
|
for (it = interactions_[ idat.atypes ].begin(); |
| 318 |
|
void InteractionManager::doPair(InteractionData idat){ |
| 319 |
|
|
| 320 |
|
if (!initialized_) initialize(); |
| 321 |
< |
|
| 321 |
> |
|
| 322 |
|
set<NonBondedInteraction*>::iterator it; |
| 323 |
|
|
| 324 |
|
for (it = interactions_[ idat.atypes ].begin(); |
| 325 |
< |
it != interactions_[ idat.atypes ].end(); ++it) |
| 310 |
< |
(*it)->calcForce(idat); |
| 311 |
< |
|
| 312 |
< |
return; |
| 313 |
< |
} |
| 325 |
> |
it != interactions_[ idat.atypes ].end(); ++it) { |
| 326 |
|
|
| 327 |
< |
void InteractionManager::doSkipCorrection(InteractionData idat){ |
| 327 |
> |
// electrostatics still has to worry about indirect |
| 328 |
> |
// contributions from excluded pairs of atoms: |
| 329 |
|
|
| 330 |
< |
if (!initialized_) initialize(); |
| 331 |
< |
|
| 319 |
< |
set<NonBondedInteraction*>::iterator it; |
| 320 |
< |
|
| 321 |
< |
for (it = interactions_[ idat.atypes ].begin(); |
| 322 |
< |
it != interactions_[ idat.atypes ].end(); ++it){ |
| 323 |
< |
if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) { |
| 324 |
< |
dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(idat); |
| 330 |
> |
if (!idat.excluded || (*it)->getFamily() == ELECTROSTATIC_FAMILY) { |
| 331 |
> |
(*it)->calcForce(idat); |
| 332 |
|
} |
| 333 |
|
} |
| 334 |
|
|
