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#ifdef PROFILE |
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< |
#include "mdProfile.hpp" |
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#include "profiling/mdProfile.hpp" |
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#endif |
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< |
#include "simError.h" |
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< |
#include "ForceFields.hpp" |
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< |
#include "Atom.hpp" |
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< |
#include "fortranWrappers.hpp" |
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> |
#include "utils/simError.h" |
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> |
#include "UseTheForce/ForceFields.hpp" |
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> |
#include "primitives/Atom.hpp" |
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> |
#include "UseTheForce/doForces_interface.h" |
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void ForceFields::calcRcut( void ){ |
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#ifdef IS_MPI |
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// center of mass of the group is the same as position of the atom if cutoff group does not exist |
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rc = pos; |
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} |
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isError = 0; |
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entry_plug->lrPot = 0.0; |
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startProfile(pro8); |
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#endif |
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< |
fortranForceLoop( pos, |
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< |
rc, |
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< |
A, |
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< |
u_l, |
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< |
frc, |
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< |
trq, |
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< |
entry_plug->tau, |
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< |
&(entry_plug->lrPot), |
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< |
&passedCalcPot, |
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< |
&passedCalcStress, |
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< |
&isError ); |
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> |
doForceLoop( pos, |
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> |
rc, |
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> |
A, |
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> |
u_l, |
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> |
frc, |
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> |
trq, |
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> |
entry_plug->tau, |
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> |
&(entry_plug->lrPot), |
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&passedCalcPot, |
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> |
&passedCalcStress, |
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> |
&isError ); |
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#ifdef PROFILE |
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endProfile(pro8); |
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#endif |
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} |
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< |
void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){ |
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> |
void ForceFields::initFortran(int useReactionField ){ |
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int isError; |
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isError = 0; |
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< |
initFortranFF( &ljMixPolicy, &useReactionField, &isError ); |
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> |
initFortranFF(&useReactionField, &isError ); |
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if(isError){ |
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sprintf( painCave.errMsg, |