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#ifndef __FORTRAN_WRAP_DEFINES_H__ |
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#define __FORTRAN_WRAP_DEFINES_H__ |
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#define __C |
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#include "fSimulation.h" |
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// here we declare the function pointer typedefs for fortran functions |
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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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int* isCharge, |
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double* lj_epslon, |
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double* lj_sigma, |
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double* charge, |
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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* rcArray, |
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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* nGlobalExcludes, |
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int* excludesGlobalArray, |
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int* molMembershipArray, |
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double* mfact, |
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int* ngroup, |
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int* globalGroupMembership, |
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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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typedef void (*notifyFortranCutOff_TD) ( double *rCut, |
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double *rSw, |
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double *rList ); |
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} |
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#ifdef IS_MPI |
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#include "mpiComponentPlan.h" |
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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* globalAtomIndex, |
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int* nGroupsLocal, |
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int* globalGroupIndex, |
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int* isError ); |
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} |
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#endif // is_mpi |
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#endif // frotranWrapDefines.hpp |
