| 53 |
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#include "math/Vector3.hpp" |
| 54 |
|
#include "primitives/Molecule.hpp" |
| 55 |
|
#include "UseTheForce/fCutoffPolicy.h" |
| 56 |
< |
#include "UseTheForce/Darkside/fElectrostaticSummationMethod.h" |
| 56 |
> |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 57 |
|
#include "UseTheForce/doForces_interface.h" |
| 58 |
+ |
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
| 59 |
|
#include "UseTheForce/notifyCutoffs_interface.h" |
| 60 |
|
#include "utils/MemoryUtils.hpp" |
| 61 |
|
#include "utils/simError.h" |
| 858 |
|
} |
| 859 |
|
} |
| 860 |
|
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
| 861 |
+ |
// also send cutoff notification to electrostatics |
| 862 |
+ |
setElectrostaticCutoffRadius(&rcut_); |
| 863 |
|
} |
| 864 |
|
|
| 865 |
|
void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
| 867 |
|
int errorOut; |
| 868 |
|
int esm = NONE; |
| 869 |
|
double alphaVal; |
| 870 |
+ |
double dielectric; |
| 871 |
|
|
| 872 |
|
errorOut = isError; |
| 873 |
+ |
alphaVal = simParams_->getDampingAlpha(); |
| 874 |
+ |
dielectric = simParams_->getDielectric(); |
| 875 |
|
|
| 876 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 877 |
|
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 886 |
|
if (!simParams_->haveDampingAlpha()) { |
| 887 |
|
//throw error |
| 888 |
|
sprintf( painCave.errMsg, |
| 889 |
< |
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", simParams_->getDampingAlpha()); |
| 889 |
> |
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal); |
| 890 |
|
painCave.isFatal = 0; |
| 891 |
|
simError(); |
| 892 |
|
} |
| 887 |
– |
alphaVal = simParams_->getDampingAlpha(); |
| 893 |
|
} else { |
| 894 |
|
if (myMethod == "REACTION_FIELD") { |
| 895 |
|
esm = REACTION_FIELD; |
| 904 |
|
} |
| 905 |
|
} |
| 906 |
|
} |
| 907 |
< |
initFortranFF( &fInfo_.SIM_uses_RF, &esm, &alphaVal, &errorOut ); |
| 907 |
> |
// let's pass some summation method variables to fortran |
| 908 |
> |
setElectrostaticSummationMethod( &esm ); |
| 909 |
> |
setDampedWolfAlpha( &alphaVal ); |
| 910 |
> |
setReactionFieldDielectric( &dielectric ); |
| 911 |
> |
initFortranFF( &esm, &errorOut ); |
| 912 |
|
} |
| 913 |
|
|
| 914 |
|
void SimInfo::addProperty(GenericData* genData) { |
