55 |
|
#include "UseTheForce/fCutoffPolicy.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( &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) { |