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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/TraPPE_ExFF.cpp
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/TraPPE_ExFF.cpp (file contents):
Revision 293 by mmeineke, Thu Mar 6 16:07:57 2003 UTC vs.
Revision 294 by mmeineke, Thu Mar 6 17:04:09 2003 UTC

# Line 9 | Line 9 | using namespace std;
9   #include "SRI.hpp"
10   #include "simError.h"
11  
12 + #include <fortranWrappers.hpp>
13 +
14   #ifdef IS_MPI
15   #include "mpiForceField.h"
16   #endif // is_mpi
# Line 83 | Line 85 | namespace TPE {  // restrict the access of the folowin
85   #endif
86  
87   } // namespace
86 –
87 –
88 – // declaration of functions needed to wrap the fortran module
89 –
90 –
88  
92 – TraPPE_ExFF* currentTPEwrap;
93 –
89   using namespace TPE;
90  
91  
# Line 108 | Line 103 | TraPPE_ExFF::TraPPE_ExFF(){
103    char errMsg[1000];
104  
105    // do the funtion wrapping
106 <  currentTPEwrap = this;
112 <  wrapMe();
106 >  wrapMeFF( this );
107  
108  
109   #ifdef IS_MPI
# Line 276 | Line 270 | void TraPPE_ExFF::wrapMe( void ){
270   }
271  
272  
279 – void TraPPE_ExFF::wrapMe( void ){
280 –  
281 –  char* currentFF = "TraPPE_Ex";
282 –  int isError = 0;
283 –  
284 –  forcefactory_( currentFF, &isError, TPEfunctionWrapper, strlen(currentFF) );
285 –
286 –  if( isError ){
287 –    
288 –    sprintf( painCave.errMsg,
289 –             "TraPPE_ExFF error: an error was returned from fortran when the "
290 –             "the functions were being wrapped.\n" );
291 –    painCave.isFatal = 1;
292 –    simError();
293 –  }
294 –
295 – #ifdef IS_MPI
296 –  sprintf( checkPointMsg, "TraPPE_ExFF functions succesfully wrapped." );
297 –  MPIcheckPoint();
298 – #endif // is_mpi
299 – }
300 –  
301 –
302 – void TPEfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon,
303 –                                     double* sigma, int* isDipole,
304 –                                     int* isSSD, double* dipole, double* w0,
305 –                                     double* v0, int* isError ),
306 –                         void (*p2)( int*, int*, int* ),
307 –                         void (*p3)( double*,double*,double*,double*,
308 –                                     short int*, int* ) ){
309 –  
310 –  
311 –  newTPEtype = p1;
312 –  initTPEfortran = p2;
313 –  currentTPEwrap->setTPEfortran( p3 );
314 – }
315 –
316 –
317 –
273   void TraPPE_ExFF::initializeAtoms( void ){
274    
275    class LinkedType {

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