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#ifndef __FORTRAN_WRAP_DEFINES_H__ |
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#define __FORTRAN_WRAP_DEFINES_H__ |
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// this defines some function lists, that are too long to keep track |
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// of everywhere |
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#define __C |
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#include "fSimulation.h" |
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#define makeAtypeList ( int* unique_ident, int* isLJ, int* isSticky, int* isDipole, int* isGB, int* isEAM,double* lj_epslon, double* lj_sigma, double* dipole_moment, int* status ) |
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// here we declare the function pointer typedefs for fortran functions |
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#define newEAMtype_List ( double* lattice_constant, int* eam_nrho,double* eam_drho,int* eam_nr, double* eam_dr, double* eam_rcut, double* eam_rvals, double* eam_rhovals, double* eam_Frhovals, int* eam_ident, int* status ) |
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extern "C" { |
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typedef void (*makeAtype_TD) ( int* unique_ident, |
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int* isLJ, |
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int* isSticky, |
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int* isDipole, |
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int* isGB, |
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int* isEAM, |
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double* lj_epslon, |
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double* lj_sigma, |
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double* dipole_moment, |
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int* status ); |
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typedef void (*newEAMtype_TD)( double* lattice_constant, |
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int* eam_nrho, |
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double* eam_drho, |
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int* eam_nr, |
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double* eam_dr, |
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double* eam_rcut, |
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double* eam_rvals, |
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double* eam_rhovals, |
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double* eam_Frhovals, |
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int* eam_ident, |
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int* status ); |
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typedef void (*initFortranFF_TD)( int* LJ_mix_policy, |
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int* useReactionField, |
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int *isError ); |
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typedef void (*doForceLoop_TD)( double* positionArray, |
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double* RotationMatrixArray, |
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double* unitVectorArray_l, |
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double* forceArray, |
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double *torqueArray, |
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double* StressTensor, |
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double* potentialEnergy, |
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short int* doPotentialCalc, |
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short int* doStressCalc, |
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int* isError ); |
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typedef void (*set_sticky_params_TD)( double* sticky_w0, |
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double* sticky_v0, |
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double* sticky_v0p, |
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double* sticky_rl, |
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double* sticky_ru, |
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double* sticky_rlp, |
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double* sticky_rup ); |
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typedef void (*set_gb_pair_params_TD)( double* GB_sigma, |
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double* GB_l2b_ratio, |
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double* GB_eps, |
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double* GB_eps_ratio, |
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double* GB_mu, |
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double* GB_nu ); |
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typedef void (*setFortranSim_TD)( simtype* the_Info, |
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int* nGlobal, |
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int* nLocal, |
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int* identArray, |
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int* nLocalExcludes, |
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int* excludesLocalArray, |
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int* nGloabalsExcludes, |
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int* excludesGlobalArray, |
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int* molMembershipArray, |
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int* isError ); |
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#define initFortranFFList ( int* LJ_mix_policy, int* useReactionField, int *isError ) |
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typedef void (*setFortranBox_TD) ( double *Hmat, |
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double *HmatI, |
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int* orthoRhombic ); |
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#define doForceLoopList ( double* positionArray, double* RotationMatrixArray, double* unitVectorArray_l, double* forceArray, double *torqueArray, double* StressTensor, double* potentialEnergy, short int* doPotentialCalc, short int* doStressCalc, int* isError ) |
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typedef void (*notifyFortranCutOff_TD) ( double *rCut, |
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double *rList, |
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double *ecr, |
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double *est ); |
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} |
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#define set_sticky_params_List ( double* sticky_w0, double* sticky_v0, double* sticky_v0p, double* sticky_rl, double* sticky_ru, double* sticky_rlp, double* sticky_rup ) |
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#define set_gb_pair_params_List ( double* GB_sigma, double* GB_l2b_ratio, double* GB_eps, double* GB_eps_ratio, double* GB_mu, double* GB_nu ) |
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#ifdef IS_MPI |
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#define setFortranSimList ( simtype* the_Info, int* nGlobal, int* nLocal, int* identArray, int* nLocalExcludes, int* excludesLocalArray, int* nGloabalsExcludes, int* excludesGlobalArray, int* molMembershipArray, int* isError ) |
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#include "mpiComponentPlan.h" |
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#define setFortranBoxList ( double *Hmat, double *HmatI, int* orthoRhombic ) |
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// BoxArray is a length 3 array |
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#define notifyFortranCutOffList ( double *rCut, double *rList, double *ecr, double *est ) |
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#ifdef IS_MPI |
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extern "C" { |
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typedef void (*setFortranMPI_TD)( mpiSimData* the_mpiPlug, |
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int *nLocal, |
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int* globalIndexArray, |
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int* isError ); |
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#define setFortranMPIlist (mpiSimData* the_mpiPlug, int *nLocal, int* globalIndexArray, int* isError ) |
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} |
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#endif // is_mpi |
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