[ViewVC] Diff of: group/trunk/mdtools/interface_implementation/LJ

Comparing trunk/mdtools/interface_implementation/LJ_FF.cpp (file contents):
Revision 230 by chuckv, Thu Jan 9 19:40:38 2003 UTC vs.
Revision 240 by chuckv, Wed Jan 22 21:45:20 2003 UTC

+#endif
-+
+// declaration of functions needed to wrap the fortran module
-+
-+
+extern "C" {
-+
+  void forcefactory_( char* forceName,
-+
+                      int* status,
-+
+                      void (*wrapFunction)( void (*p1)( int* ident,
-+
+                                                        double* mass,
-+
+                                                        double* epslon,
-+
+                                                        double* sigma,
-+
+                                                        int* status ),
-+
+                                            void (*p2)( int *nLocal,
-+
+                                                        int *identArray,
-+
+                                                        int *isError ),
-+
+                                            void (*p3)( double* positionArray,
-+
+                                                        double* forceArray,
-+
+                                                        double* potentialEnergy,
-+
+                                                        short int* doPotentialCalc )),
-+
+                      int forceNameLength );
-+
+}
-+
-+
-+
+void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon,
-+
+                                   double* sigma, int* status ),
-+
+                        void (*p2)( int *nLocal, int *identArray, int *isError ),
-+
+                        void (*p3)( double* positionArray,double* forceArray,
-+
+                                    double* potentialEnergy,
-+
+                                    short int* doPotentialCalc ) );
-+
-+
+void (*newLJtype)( int* ident, double* mass, double* epslon, double* sigma,
-+
+                   int* status );
-+
-+
+void (*initLJfortran) ( int *nLocal, int *identArray, int *isError )
-+
-+
+LJ_FF* currentLJwrap;
-+
-+
-+
+//****************************************************************
-+
+// begins the actual forcefield stuff.
-+
+//****************************************************************
-+
+LJ_FF::LJ_FF(){
+  char fileName[200];
+  char temp[200];
+  char errMsg[1000];
-+
+  // do the funtion wrapping
-+
+  currentLJwrap = this;
-+
+  wrapMe();
-+
+#ifdef IS_MPI
+  int i;
+#ifdef IS_MPI
-+
+#endif // is_mpi
-+
+}
-+
-+
-+
+void LJ_FF::wrapMe( void ){
-+
-+
+  char* currentFF = "LJ";
-+
+  int isError = 0;
-+
-+
+  forcefactory_( currentFF, &isError, LJfunctionWrapper, strlen(currentFF) );
-+
-+
+  if( isError ){
-+
-+
+    sprintf( painCave.errMsg,
-+
+             "LJ_FF error: an error was returned from fortran when the "
-+
+             "the functions were being wrapped.\n" );
-+
+    painCave.isFatal = 1;
-+
+    simError();
-+
+  }
-+
-+
+#ifdef IS_MPI
-+
+  sprintf( checkPointMsg, "LJ_FF functions succesfully wrapped." );
-+
+  MPIcheckPoint();
+#endif // is_mpi
-+
-+
+void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon,
-+
+                                   double* sigma, int* status ),
-+
+                        void (*p2)( void ),
-+
+                        void (*p3)( double* positionArray,double* forceArray,
-+
+                                    double* potentialEnergy,
-+
+                                    short int* doPotentialCalc ) ){
-+
-+
-+
+  p1 = newLJtype;
-+
+  p2 = initLJfortran;
-+
+  this->setLJfortran( p3 );
-+
+}
-+
-+
-+
+void LJ_FF::initializeAtoms( void ){
+  class LinkedType {
+#endif // is_mpi
+  // call new A_types in fortran
-+
-+
+  int isError;
-+
+  currentAtomType = headAtomType;
-+
+  while( currentAtomType != NULL ){
-+
-+
+    if( currentAtomType->name[0] != '\0' ){
-+
+      isError = 0;
-+
+      newLJtype( &(currentAtomType->ident),
-+
+                 &(currentAtomType->mass),
-+
+                 &(currentAtomType->epslon),
-+
+                 &(currentAtomType->sigma),
-+
+                 &isError );
-+
+      if( isError ){
-+
+        sprintf( painCave.errMsg,
-+
+                 "Error initializing the \"%s\" atom type in fortran\n",
-+
+                 currentAtomType->name );
-+
+        painCave.isFatal = 1;
-+
+        simError();
-+
+      }
-+
+    }
-+
+    currentAtomType = currentAtomType->next;
-+
+  }
-+
-+
+#ifdef IS_MPI
-+
+  sprintf( checkPointMsg,
-+
+           "LJ_FF atom structures successfully sent to fortran\n" );
-+
+  MPIcheckPoint();
-+
+#endif // is_mpi
-+
+  // initialize the atoms
+  MPIcheckPoint();
+#endif // is_mpi
-+
+  initFortran();
-+
+void LJ_FF::initializeBonds( bond_pair* the_bonds ){
+  else return 0;
-+
-+
-+
+void LJ_FF::doForces( void ){
-+
-+
+  int i;
-+
+  double* frc;
-+
+  double* pos;
-+
+  double potE;
-+
+  short int calcPot = 0;
-+
-+
+  // forces are zeroed here, before any are acumulated.
-+
+  // NOTE: do not rezero the forces in Fortran.
-+
-+
+  for(i=0; i<entry_plug->n_atoms; i++){
-+
+    entry_plug->atoms[i]->zeroForces();
-+
+  }
-+
-+
+  frc = Atom::getFrcArray();
-+
+  pos = Atom::getPosArray();
-+
-+
+  doLJfortran( pos, frc, potE, calcPot );
-+
+}
-+
-+
+void LJ_FF::initFortran( void ){
-+
-+
+  int nLocal = entry_plug->n_atoms;
-+
+  int *ident;
-+
+  int isError;
-+
+  int i;
-+
-+
+  ident = new int[nLocal];
-+
-+
+  for(i=0; i<nLocal; i++){
-+
+    ident[i] = entryplug->atoms[i]->getIdent();
-+
+  }
-+
-+
+  isError = 0;
-+
+  initLJfortran( &nLocal, ident, &isError );
-+
-+
+  if(isError){
-+
+    sprintf( painCave.errMsg,
-+
+             "LJ_FF error: There was an error initializing the component list in fortran.\n" );
-+
+    painCave.isFatal = 1;
-+
+    simError();
-+
+  }
-+
-+
-+
+#ifdef IS_MPI
-+
+  sprintf( checkPointMsg, "LJ_FF successfully initialized the fortran component list.\n" );
-+
+  MPIcheckPoint();
-+
+#endif // is_mpi
-+
-+
+  delete[] ident;
-+
-+
+}
-+

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Comparing trunk/mdtools/interface_implementation/LJ_FF.cpp (file contents): Revision 230 by chuckv, Thu Jan 9 19:40:38 2003 UTC vs. Revision 240 by chuckv, Wed Jan 22 21:45:20 2003 UTC

Diff Legend

Comparing trunk/mdtools/interface_implementation/LJ_FF.cpp (file contents):
Revision 230 by chuckv, Thu Jan 9 19:40:38 2003 UTC vs.
Revision 240 by chuckv, Wed Jan 22 21:45:20 2003 UTC