OOPSE/libmdtools/fortranWrapDefines.hpp

#ifndef __FORTRAN_WRAP_DEFINES_H__
#define __FORTRAN_WRAP_DEFINES_H__

#define __C
#include "fSimulation.h"

// here we declare the function pointer typedefs for fortran functions

extern "C" {

  typedef void (*makeAtype_TD) ( int* unique_ident, 
                                 int* isLJ, 
                                 int* isSticky,
                                 int* isDipole, 
                                 int* isGB, 
                                 int* isEAM,
                                 int* isCharge,
                                 double* lj_epslon, 
                                 double* lj_sigma, 
                                 double* charge,
                                 double* dipole_moment, 
                                 int* status );

  typedef void (*newEAMtype_TD)( 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 );
  
  typedef void (*initFortranFF_TD)( int* LJ_mix_policy, 
                                    int* useReactionField,
                                    int *isError );
  
  typedef void (*doForceLoop_TD)( double* positionArray,
                                  double* rcArray,
                                  double* RotationMatrixArray,
                                  double* unitVectorArray_l,
                                  double* forceArray,
                                  double *torqueArray,
                                  double* StressTensor, 
                                  double* potentialEnergy, 
                                  short int* doPotentialCalc, 
                                  short int* doStressCalc,
                                  int* isError );
                                 
  typedef void (*set_sticky_params_TD)( double* sticky_w0, 
                                        double* sticky_v0,
                                        double* sticky_v0p,
                                        double* sticky_rl,
                                        double* sticky_ru,
                                        double* sticky_rlp,
                                        double* sticky_rup );

  typedef void (*set_gb_pair_params_TD)( double* GB_sigma,
                                         double* GB_l2b_ratio,
                                         double* GB_eps,
                                         double* GB_eps_ratio,
                                         double* GB_mu,
                                         double* GB_nu );

  typedef void (*setFortranSim_TD)( simtype* the_Info,
                                    int* nGlobal, 
                                    int* nLocal, 
                                    int* identArray,
                                    int* nLocalExcludes,
                                    int* excludesLocalArray,
                                    int* nGlobalExcludes,
                                    int* excludesGlobalArray,
                                    int* molMembershipArray,
                                    double* mfact,
                                    int* ngroup,
                                    int* groupList,
                                    int* groupStart,
                                    int* isError );

  typedef void (*setFortranBox_TD) ( double *Hmat,
                                     double *HmatI,
                                     int* orthoRhombic );

  typedef void (*notifyFortranCutOff_TD) ( double *rCut,
                                           double *rSw,
                                           double *rList );
}


#ifdef IS_MPI

#include "mpiComponentPlan.h"


extern "C" {
  
  typedef void (*setFortranMPI_TD)( mpiSimData* the_mpiPlug,
                                    int* nLocal, 
                                    int* globalIndexArray,
                                    int* isError );

}

#endif // is_mpi

#endif // frotranWrapDefines.hpp
Revision:	1203
Committed:	Thu May 27 18:59:17 2004 UTC (20 years, 1 month ago) by gezelter
File size:	2595 byte(s)
Log Message:	Cutoff group changes under MPI
#	User	Rev	Content
1	mmeineke	377	#ifndef __FORTRAN_WRAP_DEFINES_H__
2			#define __FORTRAN_WRAP_DEFINES_H__
3
4	mmeineke	836	#define __C
5			#include "fSimulation.h"
6	mmeineke	377
7	mmeineke	836	// here we declare the function pointer typedefs for fortran functions
8	mmeineke	377
9	mmeineke	836	extern "C" {
10	gezelter	941
11	mmeineke	836	typedef void (makeAtype_TD) ( int unique_ident,
12			int* isLJ,
13			int* isSticky,
14			int* isDipole,
15			int* isGB,
16			int* isEAM,
17	gezelter	941	int* isCharge,
18	mmeineke	836	double* lj_epslon,
19			double* lj_sigma,
20	gezelter	941	double* charge,
21	mmeineke	836	double* dipole_moment,
22			int* status );
23	chrisfen	999
24	mmeineke	836	typedef void (newEAMtype_TD)( double lattice_constant,
25			int* eam_nrho,
26			double* eam_drho,
27			int* eam_nr,
28			double* eam_dr,
29			double* eam_rcut,
30			double* eam_rvals,
31			double* eam_rhovals,
32			double* eam_Frhovals,
33			int* eam_ident,
34			int* status );
35
36			typedef void (initFortranFF_TD)( int LJ_mix_policy,
37			int* useReactionField,
38			int *isError );
39
40			typedef void (doForceLoop_TD)( double positionArray,
41	tim	1142	double* rcArray,
42	mmeineke	836	double* RotationMatrixArray,
43			double* unitVectorArray_l,
44			double* forceArray,
45			double *torqueArray,
46			double* StressTensor,
47			double* potentialEnergy,
48			short int* doPotentialCalc,
49			short int* doStressCalc,
50			int* isError );
51
52			typedef void (set_sticky_params_TD)( double sticky_w0,
53			double* sticky_v0,
54			double* sticky_v0p,
55			double* sticky_rl,
56			double* sticky_ru,
57			double* sticky_rlp,
58			double* sticky_rup );
59	chuckv	631
60	mmeineke	836	typedef void (set_gb_pair_params_TD)( double GB_sigma,
61			double* GB_l2b_ratio,
62			double* GB_eps,
63			double* GB_eps_ratio,
64			double* GB_mu,
65			double* GB_nu );
66	chuckv	631
67	mmeineke	836	typedef void (setFortranSim_TD)( simtype the_Info,
68			int* nGlobal,
69			int* nLocal,
70			int* identArray,
71			int* nLocalExcludes,
72			int* excludesLocalArray,
73	gezelter	1150	int* nGlobalExcludes,
74	mmeineke	836	int* excludesGlobalArray,
75			int* molMembershipArray,
76	tim	1144	double* mfact,
77			int* ngroup,
78			int* groupList,
79			int* groupStart,
80	mmeineke	836	int* isError );
81	chuckv	631
82	mmeineke	836	typedef void (setFortranBox_TD) ( double Hmat,
83			double *HmatI,
84			int* orthoRhombic );
85	mmeineke	377
86	mmeineke	836	typedef void (notifyFortranCutOff_TD) ( double rCut,
87	gezelter	1154	double *rSw,
88			double *rList );
89	mmeineke	836	}
90	mmeineke	377
91	chuckv	460
92	mmeineke	836	#ifdef IS_MPI
93	chuckv	460
94	mmeineke	836	#include "mpiComponentPlan.h"
95	mmeineke	377
96
97	mmeineke	626
98	mmeineke	836	extern "C" {
99
100			typedef void (setFortranMPI_TD)( mpiSimData the_mpiPlug,
101	gezelter	1203	int* nLocal,
102	mmeineke	836	int* globalIndexArray,
103			int* isError );
104	mmeineke	377
105	mmeineke	836	}
106	mmeineke	377
107			#endif // is_mpi
108
109			#endif // frotranWrapDefines.hpp