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#include <iostream> |
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using namespace std; |
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#include "ForceFields.hpp" |
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#include "SRI.hpp" |
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#include "simError.h" |
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#include "fortranWrappers.hpp" |
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#include "UseTheForce/ForceFields.hpp" |
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#include "primitives/SRI.hpp" |
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#include "utils/simError.h" |
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#include "types/DirectionalAtomType.hpp" |
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#include "UseTheForce/DarkSide/lj_interface.h" |
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#include "UseTheForce/DarkSide/dipole_interface.h" |
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#include "UseTheForce/DarkSide/sticky_interface.h" |
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#ifdef IS_MPI |
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#include "mpiForceField.h" |
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#include "UseTheForce/mpiForceField.h" |
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#endif // is_mpi |
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headTorsionType = NULL; |
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currentTorsionType = NULL; |
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// do the funtion wrapping |
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wrapMeFF( this ); |
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#ifdef IS_MPI |
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int i; |
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} |
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void DUFF::initForceField( int ljMixRule ){ |
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void DUFF::initForceField(){ |
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initFortran( ljMixRule, entry_plug->useReactionField ); |
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initFortran( entry_plug->useReactionField ); |
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} |
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double DUFF::getAtomTypeMass (char* atomType) { |
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void DUFF::readParams( void ){ |
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int identNum; |
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int identNum, isError; |
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atomStruct atomInfo; |
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bondStruct bondInfo; |
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bendStruct bendInfo; |
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torsionStruct torsionInfo; |
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AtomType* at; |
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bigSigma = 0.0; |
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} |
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#endif // is_mpi |
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// call new A_types in fortran |
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int isError; |
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// dummy variables |
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int isGB = 0; |
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int isLJ = 1; |
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int isEAM =0; |
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int isCharge = 0; |
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double charge=0.0; |
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currentAtomType = headAtomType->next;; |
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while( currentAtomType != NULL ){ |
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if(currentAtomType->isDipole) entry_plug->useDipoles = 1; |
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if(currentAtomType->isSSD) { |
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entry_plug->useSticky = 1; |
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set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0), |
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&(currentAtomType->v0p), |
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&(currentAtomType->rl), &(currentAtomType->ru), |
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&(currentAtomType->rlp), &(currentAtomType->rup)); |
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while( currentAtomType != NULL ){ |
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if( currentAtomType->name[0] != '\0' ){ |
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if (currentAtomType->isSSD || currentAtomType->isDipole) |
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DirectionalAtomType* at = new DirectionalAtomType(); |
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else |
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AtomType* at = new AtomType(); |
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if (currentAtomType->isSSD) { |
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((DirectionalAtomType*)at)->setSticky(); |
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entry_plug->useSticky = 1; |
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} |
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if (currentAtomType->isDipole) { |
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((DirectionalAtomType*)at)->setDipole(); |
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entry_plug->useDipoles = 1; |
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} |
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at->setIdent(currentAtomType->ident); |
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at->setName(currentAtomType->name); |
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at->setLennardJones(); |
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at->complete(); |
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} |
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currentAtomType = currentAtomType->next; |
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} |
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currentAtomType = headAtomType->next;; |
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while( currentAtomType != NULL ){ |
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if( currentAtomType->name[0] != '\0' ){ |
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isError = 0; |
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makeAtype( &(currentAtomType->ident), |
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&isLJ, |
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&(currentAtomType->isSSD), |
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&(currentAtomType->isDipole), |
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&isGB, |
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&isEAM, |
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&isCharge, |
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&(currentAtomType->epslon), |
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&(currentAtomType->sigma), |
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&charge, |
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&(currentAtomType->dipole), |
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&isError ); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error initializing the \"%s\" atom type in fortran\n", |
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currentAtomType->name ); |
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painCave.isFatal = 1; |
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simError(); |
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newLJtype( &(currentAtomType->ident), &(currentAtomType->sigma), |
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&(currentAtomType->epslon), &isError); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error initializing the \"%s\" LJ type in fortran\n", |
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currentAtomType->name ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if (currentAtomType->isDipole) { |
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newDipoleType(&(currentAtomType->ident), &(currentAtomType->dipole), |
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&isError); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error initializing the \"%s\" dipole type in fortran\n", |
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currentAtomType->name ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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if(currentAtomType->isSSD) { |
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makeStickyType( &(currentAtomType->w0), &(currentAtomType->v0), |
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&(currentAtomType->v0p), |
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&(currentAtomType->rl), &(currentAtomType->ru), |
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&(currentAtomType->rlp), &(currentAtomType->rup)); |
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} |
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} |
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currentAtomType = currentAtomType->next; |
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} |
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#endif // is_mpi |
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< |
entry_plug->useLJ = 1; |
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> |
entry_plug->useLennardJones = 1; |
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} |
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