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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 224 by mmeineke, Wed Jan 8 21:53:53 2003 UTC vs.
Revision 249 by chuckv, Mon Jan 27 21:28:19 2003 UTC

# Line 33 | Line 33 | MPI_Datatype mpiAtomStructType;
33   #endif
34  
35  
36 + // declaration of functions needed to wrap the fortran module
37 +
38 + extern "C" {
39 +  void forcefactory_( char* forceName,
40 +                      int* status,
41 +                      void (*wrapFunction)( void (*p1)( int* ident,
42 +                                                        double* mass,
43 +                                                        double* epslon,
44 +                                                        double* sigma,
45 +                                                        int* status ),
46 +                                            void (*p2)( int *nLocal,
47 +                                                        int *identArray,
48 +                                                        int *isError ),
49 +                                            void (*p3)( double* positionArray,
50 +                                                        double* forceArray,
51 +                                                        double* potentialEnergy,
52 +                                                        short int* doPotentialCalc )),
53 +                      int forceNameLength );
54 + }
55 +
56 +
57 + void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon,
58 +                                   double* sigma, int* status ),
59 +                        void (*p2)( int *nLocal, int *identArray, int *isError ),
60 +                        void (*p3)( double* positionArray,double* forceArray,
61 +                                    double* potentialEnergy,
62 +                                    short int* doPotentialCalc ) );
63 +
64 + void (*newLJtype)( int* ident, double* mass, double* epslon, double* sigma,
65 +                   int* status );
66 +
67 + void (*initLJfortran) ( int *nLocal, int *identArray, int *isError );
68 +
69 + LJ_FF* currentLJwrap;
70 +
71 +
72 + //****************************************************************
73 + // begins the actual forcefield stuff.  
74 + //****************************************************************
75 +
76   LJ_FF::LJ_FF(){
77  
78    char fileName[200];
# Line 41 | Line 81 | LJ_FF::LJ_FF(){
81    char temp[200];
82    char errMsg[1000];
83  
84 +  // do the funtion wrapping
85 +  currentLJwrap = this;
86 +  wrapMe();
87 +
88   #ifdef IS_MPI
89    int i;
90    
# Line 133 | Line 177 | LJ_FF::~LJ_FF(){
177      fclose( frcFile );
178      
179   #ifdef IS_MPI
180 +  }
181 + #endif // is_mpi
182 + }
183 +
184 +
185 + void LJ_FF::wrapMe( void ){
186 +  
187 +  char* currentFF = "LJ";
188 +  int isError = 0;
189 +  
190 +  forcefactory_( currentFF, &isError, LJfunctionWrapper, strlen(currentFF) );
191 +
192 +  if( isError ){
193 +    
194 +    sprintf( painCave.errMsg,
195 +             "LJ_FF error: an error was returned from fortran when the "
196 +             "the functions were being wrapped.\n" );
197 +    painCave.isFatal = 1;
198 +    simError();
199    }
200 +
201 + #ifdef IS_MPI
202 +  sprintf( checkPointMsg, "LJ_FF functions succesfully wrapped." );
203 +  MPIcheckPoint();
204   #endif // is_mpi
205   }
206 +  
207  
208 + void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon,
209 +                                   double* sigma, int* status ),
210 +                        void (*p2)( int*, int*, int* ),
211 +                        void (*p3)( double* positionArray,double* forceArray,
212 +                                    double* potentialEnergy,
213 +                                    short int* doPotentialCalc ) ){
214 +  
215 +  
216 +  p1 = newLJtype;
217 +  p2 = initLJfortran;
218 +  currentLJwrap->setLJfortran( p3 );
219 + }
220 +
221 +
222 +
223   void LJ_FF::initializeAtoms( void ){
224    
225    class LinkedType {
# Line 159 | 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 224 | 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 295 | Line 378 | void LJ_FF::initializeAtoms( void ){
378    }
379   #endif // is_mpi
380  
381 +  // call new A_types in fortran
382    
383 +  int isError;
384 +  currentAtomType = headAtomType;
385 +  while( currentAtomType != NULL ){
386 +    
387 +    if( currentAtomType->name[0] != '\0' ){
388 +      isError = 0;
389 +      newLJtype( &(currentAtomType->ident),
390 +                 &(currentAtomType->mass),
391 +                 &(currentAtomType->epslon),
392 +                 &(currentAtomType->sigma),
393 +                 &isError );
394 +      if( isError ){
395 +        sprintf( painCave.errMsg,
396 +                 "Error initializing the \"%s\" atom type in fortran\n",
397 +                 currentAtomType->name );
398 +        painCave.isFatal = 1;
399 +        simError();
400 +      }
401 +    }
402 +    currentAtomType = currentAtomType->next;
403 +  }
404 +      
405 + #ifdef IS_MPI
406 +  sprintf( checkPointMsg,
407 +           "LJ_FF atom structures successfully sent to fortran\n" );
408 +  MPIcheckPoint();
409 + #endif // is_mpi
410 +
411 +  
412 +
413    // initialize the atoms
414    
415 +  double bigSigma = 0.0;
416    Atom* thisAtom;
417  
418    for( i=0; i<nAtoms; i++ ){
# Line 316 | 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 328 | 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 469 | Line 603 | int parseAtomLJ( char *lineBuffer, int lineNum,  atomS
603    }
604    else return 0;
605   }
606 +
607 +
608 + void LJ_FF::doForces( void ){
609 +
610 +  int i;
611 +  double* frc;
612 +  double* pos;
613 +  short int calcPot = 1;
614 +
615 +  // forces are zeroed here, before any are acumulated.
616 +  // NOTE: do not rezero the forces in Fortran.
617 +
618 +  for(i=0; i<entry_plug->n_atoms; i++){
619 +    entry_plug->atoms[i]->zeroForces();
620 +  }
621 +
622 +  frc = Atom::getFrcArray();
623 +  pos = Atom::getPosArray();
624 +
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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