| 55 |
|
#include "primitives/Molecule.hpp" |
| 56 |
|
#include "primitives/StuntDouble.hpp" |
| 57 |
|
#include "UseTheForce/fCutoffPolicy.h" |
| 58 |
– |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 59 |
– |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
| 58 |
|
#include "UseTheForce/DarkSide/fSwitchingFunctionType.h" |
| 59 |
|
#include "UseTheForce/doForces_interface.h" |
| 60 |
|
#include "UseTheForce/DarkSide/neighborLists_interface.h" |
| 63 |
– |
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
| 61 |
|
#include "UseTheForce/DarkSide/switcheroo_interface.h" |
| 62 |
|
#include "utils/MemoryUtils.hpp" |
| 63 |
|
#include "utils/simError.h" |
| 1145 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 1146 |
|
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 1147 |
|
toUpper(myMethod); |
| 1148 |
< |
|
| 1149 |
< |
// For the time being, we're tethering the LJ shifted behavior to the |
| 1150 |
< |
// electrostaticSummationMethod keyword options |
| 1148 |
> |
|
| 1149 |
> |
// For the time being, we're tethering the LJ shifted behavior to the |
| 1150 |
> |
// electrostaticSummationMethod keyword options |
| 1151 |
|
if (myMethod == "SHIFTED_POTENTIAL") { |
| 1152 |
|
ljsp_ = 1; |
| 1153 |
|
} else if (myMethod == "SHIFTED_FORCE") { |
| 1177 |
|
rsw_ = 0.85 * rcut_; |
| 1178 |
|
} |
| 1179 |
|
|
| 1180 |
+ |
Electrostatic::setElectrostaticCutoffRadius(rcut_, rsw_); |
| 1181 |
|
notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_); |
| 1182 |
|
|
| 1183 |
|
} else { |
| 1193 |
|
void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
| 1194 |
|
|
| 1195 |
|
int errorOut; |
| 1196 |
< |
int esm = NONE; |
| 1197 |
< |
int sm = UNDAMPED; |
| 1196 |
> |
ElectrostaticSummationMethod esm = NONE; |
| 1197 |
> |
ElectrostaticScreeningMethod sm = UNDAMPED; |
| 1198 |
|
RealType alphaVal; |
| 1199 |
|
RealType dielectric; |
| 1200 |
|
|
| 1281 |
|
} |
| 1282 |
|
} |
| 1283 |
|
|
| 1284 |
< |
// let's pass some summation method variables to fortran |
| 1285 |
< |
setElectrostaticSummationMethod( &esm ); |
| 1286 |
< |
setFortranElectrostaticMethod( &esm ); |
| 1287 |
< |
setScreeningMethod( &sm ); |
| 1288 |
< |
setDampingAlpha( &alphaVal ); |
| 1291 |
< |
setReactionFieldDielectric( &dielectric ); |
| 1284 |
> |
|
| 1285 |
> |
Electrostatic::setElectrostaticSummationMethod( esm ); |
| 1286 |
> |
Electrostatic::setElectrostaticScreeningMethod( sm ); |
| 1287 |
> |
Electrostatic::setDampingAlpha( alphaVal ); |
| 1288 |
> |
Electrostatic::setReactionFieldDielectric( dielectric ); |
| 1289 |
|
initFortranFF( &errorOut ); |
| 1290 |
|
} |
| 1291 |
|
|
