| 393 |
|
switcher_->setSwitchType(sft_); |
| 394 |
|
switcher_->setSwitch(rSwitch_, rCut_); |
| 395 |
|
} |
| 396 |
– |
|
| 397 |
– |
|
| 396 |
|
|
| 399 |
– |
|
| 397 |
|
void ForceManager::initialize() { |
| 398 |
|
|
| 399 |
|
if (!info_->isTopologyDone()) { |
| 738 |
|
idat.f1 = &f1; |
| 739 |
|
idat.sw = &sw; |
| 740 |
|
idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false; |
| 741 |
< |
idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE || cutoffMethod_ == TAYLOR_SHIFTED) ? true : false; |
| 741 |
> |
idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE || |
| 742 |
> |
cutoffMethod_ == TAYLOR_SHIFTED) ? true : false; |
| 743 |
|
idat.doParticlePot = doParticlePot_; |
| 744 |
|
idat.doElectricField = doElectricField_; |
| 745 |
|
idat.doSitePotential = doSitePotential_; |
| 763 |
|
} |
| 764 |
|
|
| 765 |
|
for (vector<pair<int, int> >::iterator it = neighborList_.begin(); |
| 766 |
< |
it != neighborList_.end(); ++it) { |
| 766 |
> |
it != neighborList_.end(); ++it) { |
| 767 |
|
|
| 768 |
|
cg1 = (*it).first; |
| 769 |
|
cg2 = (*it).second; |
| 956 |
|
curSnapshot->setLongRangePotential(longRangePotential); |
| 957 |
|
|
| 958 |
|
curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) + |
| 959 |
< |
*(fDecomp_->getExcludedPotential())); |
| 959 |
> |
*(fDecomp_->getExcludedPotential())); |
| 960 |
|
|
| 961 |
|
} |
| 962 |
|
|
| 992 |
|
|
| 993 |
|
if (info_->getSimParams()->getUseLongRangeCorrections()) { |
| 994 |
|
/* |
| 995 |
< |
RealType vol = curSnapshot->getVolume(); |
| 996 |
< |
RealType Elrc(0.0); |
| 997 |
< |
RealType Wlrc(0.0); |
| 998 |
< |
|
| 999 |
< |
set<AtomType*>::iterator i; |
| 1000 |
< |
set<AtomType*>::iterator j; |
| 995 |
> |
RealType vol = curSnapshot->getVolume(); |
| 996 |
> |
RealType Elrc(0.0); |
| 997 |
> |
RealType Wlrc(0.0); |
| 998 |
> |
|
| 999 |
> |
set<AtomType*>::iterator i; |
| 1000 |
> |
set<AtomType*>::iterator j; |
| 1001 |
|
|
| 1002 |
< |
RealType n_i, n_j; |
| 1003 |
< |
RealType rho_i, rho_j; |
| 1004 |
< |
pair<RealType, RealType> LRI; |
| 1002 |
> |
RealType n_i, n_j; |
| 1003 |
> |
RealType rho_i, rho_j; |
| 1004 |
> |
pair<RealType, RealType> LRI; |
| 1005 |
|
|
| 1006 |
< |
for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) { |
| 1006 |
> |
for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) { |
| 1007 |
|
n_i = RealType(info_->getGlobalCountOfType(*i)); |
| 1008 |
|
rho_i = n_i / vol; |
| 1009 |
|
for (j = atomTypes_.begin(); j != atomTypes_.end(); ++j) { |
| 1010 |
< |
n_j = RealType(info_->getGlobalCountOfType(*j)); |
| 1011 |
< |
rho_j = n_j / vol; |
| 1010 |
> |
n_j = RealType(info_->getGlobalCountOfType(*j)); |
| 1011 |
> |
rho_j = n_j / vol; |
| 1012 |
|
|
| 1013 |
< |
LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) ); |
| 1013 |
> |
LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) ); |
| 1014 |
|
|
| 1015 |
< |
Elrc += n_i * rho_j * LRI.first; |
| 1016 |
< |
Wlrc -= rho_i * rho_j * LRI.second; |
| 1015 |
> |
Elrc += n_i * rho_j * LRI.first; |
| 1016 |
> |
Wlrc -= rho_i * rho_j * LRI.second; |
| 1017 |
|
} |
| 1018 |
< |
} |
| 1019 |
< |
Elrc *= 2.0 * NumericConstant::PI; |
| 1020 |
< |
Wlrc *= 2.0 * NumericConstant::PI; |
| 1018 |
> |
} |
| 1019 |
> |
Elrc *= 2.0 * NumericConstant::PI; |
| 1020 |
> |
Wlrc *= 2.0 * NumericConstant::PI; |
| 1021 |
|
|
| 1022 |
< |
RealType lrp = curSnapshot->getLongRangePotential(); |
| 1023 |
< |
curSnapshot->setLongRangePotential(lrp + Elrc); |
| 1024 |
< |
stressTensor += Wlrc * SquareMatrix3<RealType>::identity(); |
| 1025 |
< |
curSnapshot->setStressTensor(stressTensor); |
| 1022 |
> |
RealType lrp = curSnapshot->getLongRangePotential(); |
| 1023 |
> |
curSnapshot->setLongRangePotential(lrp + Elrc); |
| 1024 |
> |
stressTensor += Wlrc * SquareMatrix3<RealType>::identity(); |
| 1025 |
> |
curSnapshot->setStressTensor(stressTensor); |
| 1026 |
|
*/ |
| 1027 |
|
|
| 1028 |
|
} |
