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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/LJ_FF.cpp
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/LJ_FF.cpp (file contents):
Revision 290 by chuckv, Thu Feb 27 21:25:47 2003 UTC vs.
Revision 294 by mmeineke, Thu Mar 6 17:04:09 2003 UTC

# Line 14 | Line 14 | using namespace std;
14   #include "SRI.hpp"
15   #include "simError.h"
16  
17 + #include <fortranWrappers.hpp>
18  
18 –
19 – // Declare the structures that will be passed by the parser and  MPI
20 –
21 – typedef struct{
22 –  char name[15];
23 –  double mass;
24 –  double epslon;
25 –  double sigma;
26 –  int ident;
27 –  int last;      //  0  -> default
28 –                 //  1  -> in MPI: tells nodes to stop listening
29 – } atomStruct;
30 –
31 – int parseAtomLJ( char *lineBuffer, int lineNum, atomStruct &info );
32 –
19   #ifdef IS_MPI
20   #include "mpiForceField.h"
21 + #endif // is_mpi
22  
36 – MPI_Datatype mpiAtomStructType;
23  
38 – #endif
24  
25 + namespace {
26  
27 < // declaration of functions needed to wrap the fortran module
27 >  // Declare the structures that will be passed by the parser and  MPI
28 >  
29 >  typedef struct{
30 >    char name[15];
31 >    double mass;
32 >    double epslon;
33 >    double sigma;
34 >    int ident;
35 >    int last;      //  0  -> default
36 >                   //  1  -> in MPI: tells nodes to stop listening
37 >  } atomStruct;
38  
39 < extern "C" {
40 <  void forcefactory_( char* forceName,
41 <                      int* status,
42 <                      void (*wrapFunction)( void (*p1)( int* ident,
43 <                                                        double* mass,
44 <                                                        double* epslon,
45 <                                                        double* sigma,
50 <                                                        int* status ),
51 <                                            void (*p2)( int *nLocal,
52 <                                                        int *identArray,
53 <                                                        int *isError ),
54 <                                            void (*p3)( double* positionArray,
55 <                                                        double* forceArray,
56 <                                                        double* potentialEnergy,
57 <                                                        double* tau,
58 <                                                        short int* doPotentialCalc,
59 <                                                        int* isError)),
60 <                      int forceNameLength );
39 >  int parseAtom( char *lineBuffer, int lineNum, atomStruct &info );
40 >  
41 > #ifdef IS_MPI
42 >  
43 >  MPI_Datatype mpiAtomStructType;
44 >  
45 > #endif
46   }
47  
48  
64 – void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon,
65 –                                   double* sigma, int* status ),
66 –                        void (*p2)( int *nLocal, int *identArray, int *isError ),
67 –                        void (*p3)( double* positionArray,double* forceArray,
68 –                                    double* potentialEnergy, double* tau,
69 –                                    short int* doPotentialCalc, int* isError ) );
70 –
71 – void (*newLJtype)( int* ident, double* mass, double* epslon, double* sigma,
72 –                   int* status );
73 –
74 – void (*initLJfortran) ( int *nLocal, int *identArray, int *isError );
75 –
76 – LJ_FF* currentLJwrap;
77 –
78 –
49   //****************************************************************
50   // begins the actual forcefield stuff.  
51   //****************************************************************
# Line 90 | Line 60 | LJ_FF::LJ_FF(){
60    char errMsg[1000];
61  
62    // do the funtion wrapping
63 <  currentLJwrap = this;
94 <  wrapMe();
63 >  wrapMeFF( this );
64  
65   #ifdef IS_MPI
66    int i;
# Line 186 | Line 155 | LJ_FF::~LJ_FF(){
155      
156   #ifdef IS_MPI
157    }
189 – #endif // is_mpi
190 – }
191 –
192 –
193 – void LJ_FF::wrapMe( void ){
194 –  
195 –  char* currentFF = "LJ";
196 –  int isError = 0;
197 –  
198 –  forcefactory_( currentFF, &isError, LJfunctionWrapper, strlen(currentFF) );
199 –
200 –  if( isError ){
201 –    
202 –    sprintf( painCave.errMsg,
203 –             "LJ_FF error: an error was returned from fortran when the "
204 –             "the functions were being wrapped.\n" );
205 –    painCave.isFatal = 1;
206 –    simError();
207 –  }
208 –
209 – #ifdef IS_MPI
210 –  sprintf( checkPointMsg, "LJ_FF functions succesfully wrapped." );
211 –  MPIcheckPoint();
158   #endif // is_mpi
159   }
214 –  
160  
216 – void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon,
217 –                                   double* sigma, int* status ),
218 –                        void (*p2)( int*, int*, int* ),
219 –                        void (*p3)( double* positionArray,double* forceArray,
220 –                                    double* potentialEnergy,
221 –                                    short int* doPotentialCalc ) ){
222 –  
223 –  
224 –  newLJtype = p1;
225 –  initLJfortran = p2;
226 –  currentLJwrap->setLJfortran( p3 );
227 – }
161  
162  
230 –
163   void LJ_FF::initializeAtoms( void ){
164    
165    class LinkedType {
# Line 523 | Line 455 | void LJ_FF::initializeTorsions( torsion_set* the_torsi
455        painCave.isFatal = 1;
456        simError();
457      }
458 + #ifdef IS_MPI
459 +  MPIcheckPoint();
460 + #endif // is_mpi
461 +
462 + }
463 +
464 + void LJ_FF::doForces( int calcPot ){
465 +
466 +  int i, isError;
467 +  double* frc;
468 +  double* pos;
469 +  double* tau;
470 +  short int passedCalcPot = (short int)calcPot;
471 +
472 +  // forces are zeroed here, before any are acumulated.
473 +  // NOTE: do not rezero the forces in Fortran.
474 +
475 +  for(i=0; i<entry_plug->n_atoms; i++){
476 +    entry_plug->atoms[i]->zeroForces();
477 +  }
478 +
479 +  frc = Atom::getFrcArray();
480 +  pos = Atom::getPosArray();
481 +  tau = entry_plug->tau;
482 +
483 +  isError = 0;
484 +  doLJfortran( pos, frc, &(entry_plug->lrPot), tau, &passedCalcPot, &isError );
485 +
486 +
487 +  if( isError ){
488 +    sprintf( painCave.errMsg,
489 +             "Error returned from the fortran force calculation.\n" );
490 +    painCave.isFatal = 1;
491 +    simError();
492 +  }
493 +
494   #ifdef IS_MPI
495 +  sprintf( checkPointMsg,
496 +           "returned from the force calculation.\n" );
497    MPIcheckPoint();
498   #endif // is_mpi
499  
500   }
501 +  
502 + void LJ_FF::initFortran( void ){
503 +  
504 +  int nLocal = entry_plug->n_atoms;
505 +  int *ident;
506 +  int isError;
507 +  int i;
508  
509 +  ident = new int[nLocal];
510  
511 +  for(i=0; i<nLocal; i++){
512 +    ident[i] = entry_plug->atoms[i]->getIdent();
513 +  }
514 +
515 +  isError = 0;
516 +  initLJfortran( &nLocal, ident, &isError );
517 +  
518 +  if(isError){
519 +    sprintf( painCave.errMsg,
520 +             "LJ_FF error: There was an error initializing the component list in fortran.\n" );
521 +    painCave.isFatal = 1;
522 +    simError();
523 +  }
524 +
525 +  
526 + #ifdef IS_MPI
527 +  sprintf( checkPointMsg, "LJ_FF successfully initialized the fortran component list.\n" );
528 +  MPIcheckPoint();
529 + #endif // is_mpi
530 +  
531 +  delete[] ident;
532 +
533 + }
534 +
535 +  
536   void LJ_FF::fastForward( char* stopText, char* searchOwner ){
537  
538    int foundText = 0;
# Line 586 | Line 589 | int parseAtomLJ( char *lineBuffer, int lineNum,  atomS
589  
590  
591  
592 < int parseAtomLJ( char *lineBuffer, int lineNum,  atomStruct &info ){
592 > int parseAtom( char *lineBuffer, int lineNum,  atomStruct &info ){
593  
594    char* the_token;
595    
# Line 626 | Line 629 | int parseAtomLJ( char *lineBuffer, int lineNum,  atomS
629    }
630    else return 0;
631   }
629 –
630 –
631 – void LJ_FF::doForces( int calcPot ){
632 –
633 –  int i, isError;
634 –  double* frc;
635 –  double* pos;
636 –  double* tau;
637 –  short int passedCalcPot = (short int)calcPot;
638 –
639 –  // forces are zeroed here, before any are acumulated.
640 –  // NOTE: do not rezero the forces in Fortran.
641 –
642 –  for(i=0; i<entry_plug->n_atoms; i++){
643 –    entry_plug->atoms[i]->zeroForces();
644 –  }
645 –
646 –  frc = Atom::getFrcArray();
647 –  pos = Atom::getPosArray();
648 –  tau = entry_plug->tau;
649 –
650 –  isError = 0;
651 –  doLJfortran( pos, frc, &(entry_plug->lrPot), tau, &passedCalcPot, &isError );
652 –
653 –
654 –  if( isError ){
655 –    sprintf( painCave.errMsg,
656 –             "Error returned from the fortran force calculation.\n" );
657 –    painCave.isFatal = 1;
658 –    simError();
659 –  }
660 –
661 – #ifdef IS_MPI
662 –  sprintf( checkPointMsg,
663 –           "returned from the force calculation.\n" );
664 –  MPIcheckPoint();
665 – #endif // is_mpi
666 –
667 – }
668 –  
669 – void LJ_FF::initFortran( void ){
670 –  
671 –  int nLocal = entry_plug->n_atoms;
672 –  int *ident;
673 –  int isError;
674 –  int i;
675 –
676 –  ident = new int[nLocal];
677 –
678 –  for(i=0; i<nLocal; i++){
679 –    ident[i] = entry_plug->atoms[i]->getIdent();
680 –  }
681 –
682 –  isError = 0;
683 –  initLJfortran( &nLocal, ident, &isError );
684 –  
685 –  if(isError){
686 –    sprintf( painCave.errMsg,
687 –             "LJ_FF error: There was an error initializing the component list in fortran.\n" );
688 –    painCave.isFatal = 1;
689 –    simError();
690 –  }
691 –
692 –  
693 – #ifdef IS_MPI
694 –  sprintf( checkPointMsg, "LJ_FF successfully initialized the fortran component list.\n" );
695 –  MPIcheckPoint();
696 – #endif // is_mpi
697 –  
698 –  delete[] ident;
699 –
700 – }
701 –  

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