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root/group/trunk/mdtools/interface_implementation/LJ_FF.cpp
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Comparing trunk/mdtools/interface_implementation/LJ_FF.cpp (file contents):
Revision 238 by mmeineke, Fri Jan 17 21:53:36 2003 UTC vs.
Revision 248 by chuckv, Mon Jan 27 19:28:21 2003 UTC

# Line 43 | Line 43 | extern "C" {
43                                                          double* epslon,
44                                                          double* sigma,
45                                                          int* status ),
46 <                                            void (*p2)( void ),
46 >                                            void (*p2)( int *nLocal,
47 >                                                        int *identArray,
48 >                                                        int *isError ),
49                                              void (*p3)( double* positionArray,
50                                                          double* forceArray,
51                                                          double* potentialEnergy,
# Line 54 | Line 56 | void LJfunctionWrapper( void (*p1)( int* ident, double
56  
57   void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon,
58                                     double* sigma, int* status ),
59 <                        void (*p2)( void ),
59 >                        void (*p2)( int *nLocal, int *identArray, int *isError ),
60                          void (*p3)( double* positionArray,double* forceArray,
61                                      double* potentialEnergy,
62                                      short int* doPotentialCalc ) );
# Line 62 | Line 64 | void (*newLJtype)( int* ident, double* mass, double* e
64   void (*newLJtype)( int* ident, double* mass, double* epslon, double* sigma,
65                     int* status );
66  
67 < void (*initLJfortran)( void );
67 > void (*initLJfortran) ( int *nLocal, int *identArray, int *isError )
68  
69   LJ_FF* currentLJwrap;
70  
# Line 382 | Line 384 | void LJ_FF::initializeAtoms( void ){
384    currentAtomType = headAtomType;
385    while( currentAtomType != NULL ){
386      
387 <    if( currentAtomType->name[0] != NULL ){
387 >    if( currentAtomType->name[0] != '\0' ){
388        isError = 0;
389        newLJtype( &(currentAtomType->ident),
390                   &(currentAtomType->mass),
391                   &(currentAtomType->epslon),
392                   &(currentAtomType->sigma),
393 <                 isError );
393 >                 &isError );
394        if( isError ){
395          sprintf( painCave.errMsg,
396                   "Error initializing the \"%s\" atom type in fortran\n",
# Line 410 | Line 412 | void LJ_FF::initializeAtoms( void ){
412  
413    // initialize the atoms
414    
415 +  double bigSigma = 0.0;
416    Atom* thisAtom;
417  
418    for( i=0; i<nAtoms; i++ ){
# Line 428 | Line 431 | void LJ_FF::initializeAtoms( void ){
431      the_atoms[i]->setSigma( currentAtomType->sigma );
432      the_atoms[i]->setIdent( currentAtomType->ident );
433      the_atoms[i]->setLJ();
434 +
435 +    if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
436    }
437 +
438 +  
439 + #ifdef IS_MPI
440 +  double tempBig = bigSigma;
441 +  MPI::COMM_WORLD::Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX );
442 + #endif  //is_mpi
443  
444 +  //calc rCut and rList
445  
446 +  entry_plug->rCut = 2.5 * bigSigma;
447 +  if(entry_plug->rCut > (entry_plug->box_x / 2.0)) entry_plug->rCut = entry_plug->box_x / 2.0;
448 +  if(entry_plug->rCut > (entry_plug->box_y / 2.0)) entry_plug->rCut = entry_plug->box_y / 2.0;
449 +  if(entry_plug->rCut > (entry_plug->box_z / 2.0)) entry_plug->rCut = entry_plug->box_z / 2.0;
450 +
451 +  entry_plug->rList = entry_plug->rCut + 1.0;
452 +
453    // clean up the memory
454    
455    delete headAtomType;
# Line 440 | Line 459 | void LJ_FF::initializeAtoms( void ){
459    MPIcheckPoint();
460   #endif // is_mpi
461  
462 +  initFortran();
463 +  entry_plug->refreshSim();
464 +
465   }
466  
467   void LJ_FF::initializeBonds( bond_pair* the_bonds ){
# Line 604 | Line 626 | void LJ_FF::doForces( void ){
626    doLJfortran( pos, frc, potE, calcPot );
627   }
628    
629 + void LJ_FF::initFortran( void ){
630 +  
631 +  int nLocal = entry_plug->n_atoms;
632 +  int *ident;
633 +  int isError;
634 +  int i;
635 +
636 +  ident = new int[nLocal];
637 +
638 +  for(i=0; i<nLocal; i++){
639 +    ident[i] = entryplug->atoms[i]->getIdent();
640 +  }
641 +
642 +  isError = 0;
643 +  initLJfortran( &nLocal, ident, &isError );
644 +  
645 +  if(isError){
646 +    sprintf( painCave.errMsg,
647 +             "LJ_FF error: There was an error initializing the component list in fortran.\n" );
648 +    painCave.isFatal = 1;
649 +    simError();
650 +  }
651 +
652 +  
653 + #ifdef IS_MPI
654 +  sprintf( checkPointMsg, "LJ_FF successfully initialized the fortran component list.\n" );
655 +  MPIcheckPoint();
656 + #endif // is_mpi
657 +  
658 +  delete[] ident;
659 +
660 + }
661 +  

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