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#include <fortranWrappers.hpp> |
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void ForceFields::doForces( int calcPot ){ |
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> |
void ForceFields::doForces( int calcPot, int calcStress ){ |
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int i, isError; |
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double* frc; |
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double* trq; |
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double* tau; |
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double* A; |
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double* mu; |
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double* u_l; |
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short int passedCalcPot = (short int)calcPot; |
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short int passedCalcStress = (short int)calcStress; |
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// forces are zeroed here, before any are acumulated. |
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// NOTE: do not rezero the forces in Fortran. |
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pos = Atom::getPosArray(); |
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trq = Atom::getTrqArray(); |
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A = Atom::getAmatArray(); |
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mu = Atom::getMuArray(); |
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u_l = Atom::getUlArray(); |
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tau = entry_plug->tau; |
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isError = 0; |
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fortranForceLoop( pos, A, mu, u_l, frc, trq, tau, &(entry_plug->lrPot), |
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&passedCalcPot, &isError ); |
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fortranForceLoop( pos, |
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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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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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if( isError ){ |
