| 14 |
|
#include "SRI.hpp" |
| 15 |
|
#include "simError.h" |
| 16 |
|
|
| 17 |
+ |
#include <fortranWrappers.hpp> |
| 18 |
+ |
|
| 19 |
|
#ifdef IS_MPI |
| 20 |
|
#include "mpiForceField.h" |
| 21 |
|
#endif // is_mpi |
| 44 |
|
|
| 45 |
|
#endif |
| 46 |
|
} |
| 45 |
– |
|
| 46 |
– |
// declaration of functions needed to wrap the fortran module |
| 47 |
– |
|
| 48 |
– |
extern "C" { |
| 49 |
– |
void forcefactory_( char* forceName, |
| 50 |
– |
int* status, |
| 51 |
– |
void (*wrapFunction)( void (*p1)( int* ident, |
| 52 |
– |
double* mass, |
| 53 |
– |
double* epslon, |
| 54 |
– |
double* sigma, |
| 55 |
– |
int* status ), |
| 56 |
– |
void (*p2)( int *nLocal, |
| 57 |
– |
int *identArray, |
| 58 |
– |
int *isError ), |
| 59 |
– |
void (*p3)( double* positionArray, |
| 60 |
– |
double* forceArray, |
| 61 |
– |
double* potentialEnergy, |
| 62 |
– |
double* tau, |
| 63 |
– |
short int* doPotentialCalc, |
| 64 |
– |
int* isError)), |
| 65 |
– |
int forceNameLength ); |
| 66 |
– |
} |
| 67 |
– |
|
| 68 |
– |
|
| 69 |
– |
void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon, |
| 70 |
– |
double* sigma, int* status ), |
| 71 |
– |
void (*p2)( int *nLocal, int *identArray, int *isError ), |
| 72 |
– |
void (*p3)( double* positionArray,double* forceArray, |
| 73 |
– |
double* potentialEnergy, double* tau, |
| 74 |
– |
short int* doPotentialCalc, int* isError ) ); |
| 75 |
– |
|
| 76 |
– |
void (*newLJtype)( int* ident, double* mass, double* epslon, double* sigma, |
| 77 |
– |
int* status ); |
| 78 |
– |
|
| 79 |
– |
void (*initLJfortran) ( int *nLocal, int *identArray, int *isError ); |
| 80 |
– |
|
| 81 |
– |
LJ_FF* currentLJwrap; |
| 47 |
|
|
| 48 |
|
|
| 49 |
|
//**************************************************************** |
| 60 |
|
char errMsg[1000]; |
| 61 |
|
|
| 62 |
|
// do the funtion wrapping |
| 63 |
< |
currentLJwrap = this; |
| 99 |
< |
wrapMe(); |
| 63 |
> |
wrapMeFF( this ); |
| 64 |
|
|
| 65 |
|
#ifdef IS_MPI |
| 66 |
|
int i; |
| 159 |
|
} |
| 160 |
|
|
| 161 |
|
|
| 198 |
– |
void LJ_FF::wrapMe( void ){ |
| 199 |
– |
|
| 200 |
– |
char* currentFF = "LJ"; |
| 201 |
– |
int isError = 0; |
| 202 |
– |
|
| 203 |
– |
forcefactory_( currentFF, &isError, LJfunctionWrapper, strlen(currentFF) ); |
| 162 |
|
|
| 205 |
– |
if( isError ){ |
| 206 |
– |
|
| 207 |
– |
sprintf( painCave.errMsg, |
| 208 |
– |
"LJ_FF error: an error was returned from fortran when the " |
| 209 |
– |
"the functions were being wrapped.\n" ); |
| 210 |
– |
painCave.isFatal = 1; |
| 211 |
– |
simError(); |
| 212 |
– |
} |
| 213 |
– |
|
| 214 |
– |
#ifdef IS_MPI |
| 215 |
– |
sprintf( checkPointMsg, "LJ_FF functions succesfully wrapped." ); |
| 216 |
– |
MPIcheckPoint(); |
| 217 |
– |
#endif // is_mpi |
| 218 |
– |
} |
| 219 |
– |
|
| 220 |
– |
|
| 221 |
– |
void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon, |
| 222 |
– |
double* sigma, int* status ), |
| 223 |
– |
void (*p2)( int*, int*, int* ), |
| 224 |
– |
void (*p3)( double*,double*,double*,double*, |
| 225 |
– |
short int*, int* ) ){ |
| 226 |
– |
|
| 227 |
– |
|
| 228 |
– |
newLJtype = p1; |
| 229 |
– |
initLJfortran = p2; |
| 230 |
– |
currentLJwrap->setLJfortran( p3 ); |
| 231 |
– |
} |
| 232 |
– |
|
| 233 |
– |
|
| 234 |
– |
|
| 163 |
|
void LJ_FF::initializeAtoms( void ){ |
| 164 |
|
|
| 165 |
|
class LinkedType { |
