| 446 |
|
b = torsion->getAtomB()->getGlobalIndex(); |
| 447 |
|
c = torsion->getAtomC()->getGlobalIndex(); |
| 448 |
|
d = torsion->getAtomD()->getGlobalIndex(); |
| 449 |
< |
|
| 449 |
> |
|
| 450 |
|
if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) { |
| 451 |
|
oneTwoInteractions_.addPair(a, b); |
| 452 |
|
oneTwoInteractions_.addPair(b, c); |
| 763 |
|
useRF = 0; |
| 764 |
|
useSF = 0; |
| 765 |
|
useSP = 0; |
| 766 |
+ |
useBoxDipole = 0; |
| 767 |
|
|
| 768 |
|
|
| 769 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 950 |
|
nOneTwo = oneTwoInteractions_.getSize(); |
| 951 |
|
nOneThree = oneThreeInteractions_.getSize(); |
| 952 |
|
nOneFour = oneFourInteractions_.getSize(); |
| 952 |
– |
|
| 953 |
– |
std::cerr << "exculdes:\n"; |
| 954 |
– |
std::cerr << excludedInteractions_; |
| 955 |
– |
std::cerr << "\noneTwo:\n"; |
| 956 |
– |
std::cerr << oneTwoInteractions_; |
| 957 |
– |
std::cerr << "\noneThree:\n"; |
| 958 |
– |
std::cerr << oneThreeInteractions_; |
| 959 |
– |
std::cerr << "\noneFour:\n"; |
| 960 |
– |
std::cerr << oneFourInteractions_; |
| 953 |
|
|
| 954 |
|
int* excludeList = excludedInteractions_.getPairList(); |
| 955 |
|
int* oneTwoList = oneTwoInteractions_.getPairList(); |
| 1053 |
|
int cp = TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default |
| 1054 |
|
|
| 1055 |
|
// Set LJ shifting bools to false |
| 1056 |
< |
ljsp_ = false; |
| 1057 |
< |
ljsf_ = false; |
| 1056 |
> |
ljsp_ = 0; |
| 1057 |
> |
ljsf_ = 0; |
| 1058 |
|
|
| 1059 |
|
std::string myPolicy; |
| 1060 |
|
if (forceFieldOptions_.haveCutoffPolicy()){ |
| 1125 |
|
toUpper(myMethod); |
| 1126 |
|
|
| 1127 |
|
if (myMethod == "SHIFTED_POTENTIAL") { |
| 1128 |
< |
ljsp_ = true; |
| 1128 |
> |
ljsp_ = 1; |
| 1129 |
|
} else if (myMethod == "SHIFTED_FORCE") { |
| 1130 |
< |
ljsf_ = true; |
| 1130 |
> |
ljsf_ = 1; |
| 1131 |
|
} |
| 1132 |
|
} |
| 1133 |
+ |
|
| 1134 |
|
notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_); |
| 1135 |
|
|
| 1136 |
|
} else { |
| 1152 |
|
// For the time being, we're tethering the LJ shifted behavior to the |
| 1153 |
|
// electrostaticSummationMethod keyword options |
| 1154 |
|
if (myMethod == "SHIFTED_POTENTIAL") { |
| 1155 |
< |
ljsp_ = true; |
| 1155 |
> |
ljsp_ = 1; |
| 1156 |
|
} else if (myMethod == "SHIFTED_FORCE") { |
| 1157 |
< |
ljsf_ = true; |
| 1157 |
> |
ljsf_ = 1; |
| 1158 |
|
} |
| 1159 |
|
if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") { |
| 1160 |
|
if (simParams_->haveSwitchingRadius()){ |
