| 63 |
|
#include "utils/MemoryUtils.hpp" |
| 64 |
|
#include "utils/simError.h" |
| 65 |
|
#include "selection/SelectionManager.hpp" |
| 66 |
+ |
#include "io/ForceFieldOptions.hpp" |
| 67 |
+ |
#include "UseTheForce/ForceField.hpp" |
| 68 |
|
|
| 69 |
|
#ifdef IS_MPI |
| 70 |
|
#include "UseTheForce/mpiComponentPlan.h" |
| 922 |
|
|
| 923 |
|
void SimInfo::setupCutoff() { |
| 924 |
|
|
| 925 |
+ |
ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions(); |
| 926 |
+ |
|
| 927 |
|
// Check the cutoff policy |
| 928 |
< |
int cp = TRADITIONAL_CUTOFF_POLICY; |
| 929 |
< |
if (simParams_->haveCutoffPolicy()) { |
| 930 |
< |
std::string myPolicy = simParams_->getCutoffPolicy(); |
| 928 |
> |
int cp = TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default |
| 929 |
> |
|
| 930 |
> |
std::string myPolicy; |
| 931 |
> |
if (forceFieldOptions_.haveCutoffPolicy()){ |
| 932 |
> |
myPolicy = forceFieldOptions_.getCutoffPolicy(); |
| 933 |
> |
}else if (simParams_->haveCutoffPolicy()) { |
| 934 |
> |
myPolicy = simParams_->getCutoffPolicy(); |
| 935 |
> |
} |
| 936 |
> |
|
| 937 |
> |
if (!myPolicy.empty()){ |
| 938 |
|
toUpper(myPolicy); |
| 939 |
|
if (myPolicy == "MIX") { |
| 940 |
|
cp = MIX_CUTOFF_POLICY; |
| 1098 |
|
} |
| 1099 |
|
|
| 1100 |
|
// let's pass some summation method variables to fortran |
| 1101 |
< |
setElectrostaticSummationMethod( &esm ); |
| 1102 |
< |
notifyFortranElectrostaticMethod( &esm ); |
| 1101 |
> |
setElectrostaticSumMethod( &esm ); |
| 1102 |
> |
setFortranElectrostaticMethod( &esm ); |
| 1103 |
|
setScreeningMethod( &sm ); |
| 1104 |
|
setDampingAlpha( &alphaVal ); |
| 1105 |
|
setReactionFieldDielectric( &dielectric ); |
