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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/fortranWrappers.hpp" |
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#include "UseTheForce/doForces_interface.h" |
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|
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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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|
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|
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isError = 0; |
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entry_plug->lrPot = 0.0; |
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|
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startProfile(pro8); |
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#endif |
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|
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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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|
168 |
> |
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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} |
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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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|
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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, |
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} |
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|
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void ForceFields::initRestraints(){ |
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int i; |
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// store the initial info. |
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// set the omega values to zero |
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for (i=0; i<entry_plug->integrableObjects.size(); i++) |
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entry_plug->integrableObjects[i]->setZangle( 0.0 ); |
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entry_plug->restraint->Store_Init_Info(entry_plug->integrableObjects); |
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} |
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|
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void ForceFields::dumpzAngle(){ |
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|
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// store the initial info. |
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entry_plug->restraint->Write_zAngle_File(entry_plug->integrableObjects); |
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|
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} |