62 |
|
|
63 |
|
ForceManager::ForceManager(SimInfo * info) : info_(info), |
64 |
|
NBforcesInitialized_(false) { |
65 |
< |
std::cerr << __PRETTY_FUNCTION__ << "\n"; |
66 |
< |
lj_ = new LJ(info_->getForceField()); |
65 |
> |
lj_ = LJ::Instance(); |
66 |
> |
lj_->setForceField(info_->getForceField()); |
67 |
> |
|
68 |
> |
gb_ = GB::Instance(); |
69 |
> |
gb_->setForceField(info_->getForceField()); |
70 |
> |
|
71 |
> |
sticky_ = Sticky::Instance(); |
72 |
> |
sticky_->setForceField(info_->getForceField()); |
73 |
> |
|
74 |
> |
eam_ = EAM::Instance(); |
75 |
> |
eam_->setForceField(info_->getForceField()); |
76 |
> |
|
77 |
> |
sc_ = SC::Instance(); |
78 |
> |
sc_->setForceField(info_->getForceField()); |
79 |
|
} |
80 |
|
|
81 |
|
void ForceManager::calcForces() { |
82 |
|
|
71 |
– |
std::cerr << __PRETTY_FUNCTION__ << "\n"; |
83 |
|
if (!info_->isFortranInitialized()) { |
84 |
|
info_->update(); |
85 |
|
} |
86 |
|
|
76 |
– |
if (!NBforcesInitialized_) { |
77 |
– |
lj_->initialize(); |
78 |
– |
} |
79 |
– |
|
87 |
|
preCalculation(); |
88 |
|
|
89 |
|
calcShortRangeInteraction(); |