| 117 |
|
else |
| 118 |
|
mdFileVersion = 0; |
| 119 |
|
|
| 120 |
+ |
// We need the list of simulated atom types to figure out cutoffs |
| 121 |
+ |
// as well as long range corrections. |
| 122 |
+ |
|
| 123 |
+ |
set<AtomType*>::iterator i; |
| 124 |
+ |
set<AtomType*> atomTypes_; |
| 125 |
+ |
atomTypes_ = info_->getSimulatedAtomTypes(); |
| 126 |
+ |
|
| 127 |
|
if (simParams_->haveCutoffRadius()) { |
| 128 |
|
rCut_ = simParams_->getCutoffRadius(); |
| 129 |
|
} else { |
| 138 |
|
rCut_ = 12.0; |
| 139 |
|
} else { |
| 140 |
|
RealType thisCut; |
| 141 |
< |
set<AtomType*>::iterator i; |
| 135 |
< |
set<AtomType*> atomTypes; |
| 136 |
< |
atomTypes = info_->getSimulatedAtomTypes(); |
| 137 |
< |
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
| 141 |
> |
for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) { |
| 142 |
|
thisCut = interactionMan_->getSuggestedCutoffRadius((*i)); |
| 143 |
|
rCut_ = max(thisCut, rCut_); |
| 144 |
|
} |
| 916 |
|
*(fDecomp_->getPairwisePotential()); |
| 917 |
|
|
| 918 |
|
curSnapshot->setLongRangePotential(longRangePotential); |
| 915 |
– |
|
| 916 |
– |
// collects single-atom information |
| 917 |
– |
fDecomp_->collectSelfData(); |
| 918 |
– |
|
| 919 |
– |
longRangePotential = *(fDecomp_->getEmbeddingPotential()) + |
| 920 |
– |
*(fDecomp_->getPairwisePotential()); |
| 921 |
– |
|
| 922 |
– |
curSnapshot->setLongRangePotential(longRangePotential); |
| 919 |
|
|
| 920 |
|
curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) + |
| 921 |
|
*(fDecomp_->getExcludedPotential())); |
| 952 |
|
MPI::REALTYPE, MPI::SUM); |
| 953 |
|
#endif |
| 954 |
|
curSnapshot->setStressTensor(stressTensor); |
| 955 |
+ |
|
| 956 |
+ |
if (info_->getSimParams()->getUseLongRangeCorrections()) { |
| 957 |
+ |
/* |
| 958 |
+ |
RealType vol = curSnapshot->getVolume(); |
| 959 |
+ |
RealType Elrc(0.0); |
| 960 |
+ |
RealType Wlrc(0.0); |
| 961 |
+ |
|
| 962 |
+ |
set<AtomType*>::iterator i; |
| 963 |
+ |
set<AtomType*>::iterator j; |
| 964 |
|
|
| 965 |
+ |
RealType n_i, n_j; |
| 966 |
+ |
RealType rho_i, rho_j; |
| 967 |
+ |
pair<RealType, RealType> LRI; |
| 968 |
+ |
|
| 969 |
+ |
for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) { |
| 970 |
+ |
n_i = RealType(info_->getGlobalCountOfType(*i)); |
| 971 |
+ |
rho_i = n_i / vol; |
| 972 |
+ |
for (j = atomTypes_.begin(); j != atomTypes_.end(); ++j) { |
| 973 |
+ |
n_j = RealType(info_->getGlobalCountOfType(*j)); |
| 974 |
+ |
rho_j = n_j / vol; |
| 975 |
+ |
|
| 976 |
+ |
LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) ); |
| 977 |
+ |
|
| 978 |
+ |
Elrc += n_i * rho_j * LRI.first; |
| 979 |
+ |
Wlrc -= rho_i * rho_j * LRI.second; |
| 980 |
+ |
} |
| 981 |
+ |
} |
| 982 |
+ |
Elrc *= 2.0 * NumericConstant::PI; |
| 983 |
+ |
Wlrc *= 2.0 * NumericConstant::PI; |
| 984 |
+ |
|
| 985 |
+ |
RealType lrp = curSnapshot->getLongRangePotential(); |
| 986 |
+ |
curSnapshot->setLongRangePotential(lrp + Elrc); |
| 987 |
+ |
stressTensor += Wlrc * SquareMatrix3<RealType>::identity(); |
| 988 |
+ |
curSnapshot->setStressTensor(stressTensor); |
| 989 |
+ |
*/ |
| 990 |
+ |
|
| 991 |
+ |
} |
| 992 |
|
} |
| 993 |
< |
} //end namespace OpenMD |
| 993 |
> |
} |
