| 4 |
|
// this defines some function lists, that are too long to keep track |
| 5 |
|
// of everywhere |
| 6 |
|
|
| 7 |
< |
#define makeAtypeList ( int* unique_ident, int* isLJ, int* isSticky, int* isDipole, int* isGB, double* lj_epslon, double* lj_sigma, double* dipole_moment, int* status ) |
| 7 |
> |
#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 ) |
| 8 |
|
|
| 9 |
+ |
#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 ) |
| 10 |
+ |
|
| 11 |
+ |
|
| 12 |
+ |
|
| 13 |
|
#define initFortranFFList ( int* LJ_mix_policy, int* useReactionField, int *isError ) |
| 14 |
|
|
| 15 |
|
#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 ) |
| 16 |
|
|
| 17 |
< |
#define LJ_new_rcut_List ( double* rcut, int* status ) |
| 17 |
> |
#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 ) |
| 18 |
|
|
| 15 |
– |
#define set_sticky_params_List ( double* sticky_w0, double* sticky_v0 ) |
| 16 |
– |
|
| 19 |
|
#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 ) |
| 20 |
|
|
| 21 |
< |
#define setFortranSimList ( simtype* the_Info, int* nLocal, int* identArray, int* nLocalExcludes, int* excludesLocalArray, int* nGloabalsExcludes, int* excludesGlobalArray, int* molMembershipArray, int* isError ) |
| 21 |
> |
#define setFortranSimList ( simtype* the_Info, int* nGlobal, int* nLocal, int* identArray, int* nLocalExcludes, int* excludesLocalArray, int* nGloabalsExcludes, int* excludesGlobalArray, int* molMembershipArray, int* isError ) |
| 22 |
|
|
| 23 |
< |
#define setFortranBoxList ( double *BoxArray ) |
| 23 |
> |
#define setFortranBoxList ( double *Hmat, double *HmatI, int* orthoRhombic ) |
| 24 |
|
// BoxArray is a length 3 array |
| 25 |
|
|
| 26 |
+ |
#define notifyFortranCutOffList ( double *rCut, double *rList, double *ecr, double *est ) |
| 27 |
+ |
|
| 28 |
|
#ifdef IS_MPI |
| 29 |
|
|
| 30 |
|
#define setFortranMPIlist (mpiSimData* the_mpiPlug, int *nLocal, int* globalIndexArray, int* isError ) |
