| 44 |
|
namespace OpenMD { |
| 45 |
|
|
| 46 |
|
bool InteractionManager::initialized_ = false; |
| 47 |
+ |
RealType InteractionManager::rCut_ = -1.0; |
| 48 |
+ |
RealType InteractionManager::rSwitch_ = -1.0; |
| 49 |
|
ForceField* InteractionManager::forceField_ = NULL; |
| 50 |
|
InteractionManager* InteractionManager::_instance = NULL; |
| 51 |
|
map<int, AtomType*> InteractionManager::typeMap_; |
| 52 |
|
map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > InteractionManager::interactions_; |
| 53 |
+ |
|
| 54 |
+ |
LJ* InteractionManager::lj_ = new LJ(); |
| 55 |
+ |
GB* InteractionManager::gb_ = new GB(); |
| 56 |
+ |
Sticky* InteractionManager::sticky_ = new Sticky(); |
| 57 |
+ |
Morse* InteractionManager::morse_ = new Morse(); |
| 58 |
+ |
EAM* InteractionManager::eam_ = new EAM(); |
| 59 |
+ |
SC* InteractionManager::sc_ = new SC(); |
| 60 |
+ |
Electrostatic* InteractionManager::electrostatic_ = new Electrostatic(); |
| 61 |
|
|
| 62 |
|
InteractionManager* InteractionManager::Instance() { |
| 63 |
|
if (!_instance) { |
| 68 |
|
|
| 69 |
|
void InteractionManager::initialize() { |
| 70 |
|
|
| 61 |
– |
lj_ = new LJ(); |
| 62 |
– |
gb_ = new GB(); |
| 63 |
– |
sticky_ = new Sticky(); |
| 64 |
– |
eam_ = new EAM(); |
| 65 |
– |
sc_ = new SC(); |
| 66 |
– |
morse_ = new Morse(); |
| 67 |
– |
electrostatic_ = new Electrostatic(); |
| 68 |
– |
|
| 71 |
|
lj_->setForceField(forceField_); |
| 72 |
|
gb_->setForceField(forceField_); |
| 73 |
|
sticky_->setForceField(forceField_); |
| 422 |
|
return cutoff; |
| 423 |
|
} |
| 424 |
|
|
| 425 |
+ |
RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) { |
| 426 |
+ |
if (!initialized_) initialize(); |
| 427 |
+ |
|
| 428 |
+ |
pair<AtomType*, AtomType*> key = make_pair(atype, atype); |
| 429 |
+ |
set<NonBondedInteraction*>::iterator it; |
| 430 |
+ |
RealType cutoff = 0.0; |
| 431 |
+ |
|
| 432 |
+ |
for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) |
| 433 |
+ |
cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype)); |
| 434 |
+ |
return cutoff; |
| 435 |
+ |
} |
| 436 |
+ |
|
| 437 |
|
} //end namespace OpenMD |
| 438 |
|
|
| 439 |
|
extern "C" { |
| 452 |
|
rho_i_at_j, |
| 453 |
|
rho_j_at_i); |
| 454 |
|
} |
| 455 |
< |
void fortranDoPreforce(int *atid, RealType *rho, RealType *frho, |
| 455 |
> |
void fortranDoPreForce(int *atid, RealType *rho, RealType *frho, |
| 456 |
|
RealType *dfrhodrho) { |
| 457 |
|
|
| 458 |
|
return OpenMD::InteractionManager::Instance()->doPreForce(atid, rho, frho, |
