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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 249 by chuckv, Mon Jan 27 21:28:19 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 205 | Line 207 | void LJfunctionWrapper( void (*p1)( int* ident, double
207  
208   void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon,
209                                     double* sigma, int* status ),
210 <                        void (*p2)( void ),
210 >                        void (*p2)( int*, int*, int* ),
211                          void (*p3)( double* positionArray,double* forceArray,
212                                      double* potentialEnergy,
213                                      short int* doPotentialCalc ) ){
# Line 213 | Line 215 | void LJfunctionWrapper( void (*p1)( int* ident, double
215    
216    p1 = newLJtype;
217    p2 = initLJfortran;
218 <  this->setLJfortran( p3 );
218 >  currentLJwrap->setLJfortran( p3 );
219   }
220  
221  
# Line 240 | Line 242 | void LJ_FF::initializeAtoms( void ){
242        // check for duplicates
243        
244        if( !strcmp( info.name, name ) ){
245 <        sprintf( simError.painCave,
245 >        sprintf( painCave.errMsg,
246                   "Duplicate LJ atom type \"%s\" found in "
247                   "the LJ_FF param file./n",
248                   name );
# Line 305 | Line 307 | void LJ_FF::initializeAtoms( void ){
307  
308      headAtomType = new LinkedType;
309      
310 <    fastFoward( "AtomTypes", "initializeAtoms" );
310 >    fastForward( "AtomTypes", "initializeAtoms" );
311  
312      // we are now at the AtomTypes section.
313      
# 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 439 | Line 458 | void LJ_FF::initializeAtoms( void ){
458    sprintf( checkPointMsg, "LJ_FF atoms initialized succesfully" );
459    MPIcheckPoint();
460   #endif // is_mpi
461 +
462 +  initFortran();
463 +  entry_plug->refreshSim();
464  
465   }
466  
# Line 588 | Line 610 | void LJ_FF::doForces( void ){
610    int i;
611    double* frc;
612    double* pos;
613 <  double potE;
592 <  short int calcPot = 0;
613 >  short int calcPot = 1;
614  
615    // forces are zeroed here, before any are acumulated.
616    // NOTE: do not rezero the forces in Fortran.
# Line 601 | Line 622 | void LJ_FF::doForces( void ){
622    frc = Atom::getFrcArray();
623    pos = Atom::getPosArray();
624  
625 <  doLJfortran( pos, frc, potE, calcPot );
625 >  doLJfortran( pos, frc, &(entry_plug->lrPot), &calcPot );
626   }
627    
628 + void LJ_FF::initFortran( void ){
629 +  
630 +  int nLocal = entry_plug->n_atoms;
631 +  int *ident;
632 +  int isError;
633 +  int i;
634 +
635 +  ident = new int[nLocal];
636 +
637 +  for(i=0; i<nLocal; i++){
638 +    ident[i] = entry_plug->atoms[i]->getIdent();
639 +  }
640 +
641 +  isError = 0;
642 +  initLJfortran( &nLocal, ident, &isError );
643 +  
644 +  if(isError){
645 +    sprintf( painCave.errMsg,
646 +             "LJ_FF error: There was an error initializing the component list in fortran.\n" );
647 +    painCave.isFatal = 1;
648 +    simError();
649 +  }
650 +
651 +  
652 + #ifdef IS_MPI
653 +  sprintf( checkPointMsg, "LJ_FF successfully initialized the fortran component list.\n" );
654 +  MPIcheckPoint();
655 + #endif // is_mpi
656 +  
657 +  delete[] ident;
658 +
659 + }
660 +  

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