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using namespace std; |
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#include <cstdlib> |
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#include <stdlib.h> |
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#ifdef IS_MPI |
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#include <mpi.h> |
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//calc rCut and rList |
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entry_plug->setRcut( 2.5 * bigSigma ); |
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entry_plug->setDefaultRcut( 2.5 * bigSigma ); |
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} |
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void ForceFields::doForces( int calcPot, int calcStress ){ |
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double* trq; |
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double* A; |
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double* u_l;; |
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DirectionalAtom* dAtom; |
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SimState* config; |
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short int passedCalcPot = (short int)calcPot; |
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entry_plug->tau[i] = 0.0; |
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} |
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fortranForceLoop( pos, |
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A, |
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u_l, |
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&passedCalcStress, |
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&isError ); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error returned from the fortran force calculation.\n" ); |