| 954 |
|
|
| 955 |
|
// Check the cutoff policy |
| 956 |
|
int cp = TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default |
| 957 |
+ |
|
| 958 |
+ |
// Set LJ shifting bools to false |
| 959 |
+ |
ljsp_ = false; |
| 960 |
+ |
ljsf_ = false; |
| 961 |
|
|
| 962 |
|
std::string myPolicy; |
| 963 |
|
if (forceFieldOptions_.haveCutoffPolicy()){ |
| 1022 |
|
simError(); |
| 1023 |
|
} |
| 1024 |
|
} |
| 1025 |
< |
|
| 1026 |
< |
notifyFortranCutoffs(&rcut_, &rsw_); |
| 1025 |
> |
|
| 1026 |
> |
if (simParams_->haveElectrostaticSummationMethod()) { |
| 1027 |
> |
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 1028 |
> |
toUpper(myMethod); |
| 1029 |
> |
|
| 1030 |
> |
if (myMethod == "SHIFTED_POTENTIAL") { |
| 1031 |
> |
ljsp_ = true; |
| 1032 |
> |
} else if (myMethod == "SHIFTED_FORCE") { |
| 1033 |
> |
ljsf_ = true; |
| 1034 |
> |
} |
| 1035 |
> |
} |
| 1036 |
> |
notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_); |
| 1037 |
|
|
| 1038 |
|
} else { |
| 1039 |
|
|
| 1050 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 1051 |
|
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 1052 |
|
toUpper(myMethod); |
| 1053 |
< |
if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") { |
| 1053 |
> |
|
| 1054 |
> |
// For the time being, we're tethering the LJ shifted behavior to the |
| 1055 |
> |
// electrostaticSummationMethod keyword options |
| 1056 |
> |
if (myMethod == "SHIFTED_POTENTIAL") { |
| 1057 |
> |
ljsp_ = true; |
| 1058 |
> |
} else if (myMethod == "SHIFTED_FORCE") { |
| 1059 |
> |
ljsf_ = true; |
| 1060 |
> |
} |
| 1061 |
> |
if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") { |
| 1062 |
|
if (simParams_->haveSwitchingRadius()){ |
| 1063 |
|
sprintf(painCave.errMsg, |
| 1064 |
|
"SimInfo Warning: A value was set for the switchingRadius\n" |
| 1081 |
|
simError(); |
| 1082 |
|
rsw_ = 0.85 * rcut_; |
| 1083 |
|
} |
| 1084 |
< |
notifyFortranCutoffs(&rcut_, &rsw_); |
| 1084 |
> |
|
| 1085 |
> |
notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_); |
| 1086 |
> |
|
| 1087 |
|
} else { |
| 1088 |
|
// We didn't set rcut explicitly, and we don't have electrostatic atoms, so |
| 1089 |
|
// We'll punt and let fortran figure out the cutoffs later. |
