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root/group/trunk/mdtools/interface_implementation/TraPPE_ExFF.cpp
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Comparing trunk/mdtools/interface_implementation/TraPPE_ExFF.cpp (file contents):
Revision 147 by mmeineke, Fri Oct 18 20:35:33 2002 UTC vs.
Revision 152 by mmeineke, Mon Oct 21 22:03:00 2002 UTC

# Line 76 | Line 76 | TraPPE_ExFF::TraPPE_ExFF(){
76    char* ffPath_env = "FORCE_PARAM_PATH";
77    char* ffPath;
78    char temp[200];
79 +  char errMsg[1000];
80  
81   #ifdef IS_MPI
82    int i;
83    int mpiError;
84 +  int cleanOpen = 0;
85    
86    mpiError = MPI_Comm_rank(MPI_COMM_WORLD,&myNode);
87    
# Line 181 | Line 183 | TraPPE_ExFF::TraPPE_ExFF(){
183      // generate the force file name
184      
185      strcpy( fileName, "TraPPE_Ex.frc" );
186 <    fprintf( stderr,"Trying to open %s\n", fileName );
186 >    //    fprintf( stderr,"Trying to open %s\n", fileName );
187      
188      // attempt to open the file in the current directory first.
189      
# Line 193 | Line 195 | TraPPE_ExFF::TraPPE_ExFF(){
195        
196        ffPath = getenv( ffPath_env );
197        if( ffPath == NULL ) {
198 <        fprintf( stderr,
198 >        sprintf( errMsg,
199                   "Error opening the force field parameter file: %s\n"
200                   "Have you tried setting the FORCE_PARAM_PATH environment "
201                   "vairable?\n",
202                   fileName );
203 <        exit( 8 );
203 > #ifdef IS_MPI  
204 >        cleanOpen = 0;
205 >        mpiError = MPI_Bcast(cleanOpen,1,MPI_INT,0,MPI_COMM_WORLD);
206 > #endif
207 >        ffError( errMsg );
208        }
209        
210        
# Line 211 | Line 217 | TraPPE_ExFF::TraPPE_ExFF(){
217        
218        if( frcFile == NULL ){
219          
220 <        fprintf( stderr,
220 >        sprintf( errMsg,
221                   "Error opening the force field parameter file: %s\n"
222                   "Have you tried setting the FORCE_PARAM_PATH environment "
223                   "vairable?\n",
224                   fileName );
225 <        exit( 8 );
225 > #ifdef IS_MPI  
226 >        cleanOpen = 0;
227 >        mpiError = MPI_Bcast(cleanOpen,1,MPI_INT,0,MPI_COMM_WORLD);
228 > #endif
229 >        ffError( errMsg );
230        }
231      }
232 +    cleanOpen = 1;
233   #ifdef IS_MPI
234    }
235 +
236 +  mpiError = MPI_Bcast(cleanOpen,1,MPI_INT,0,MPI_COMM_WORLD);
237 +  if( !cleanOpen ) fferror( NULL );
238   #endif
239   }
240  
# Line 286 | Line 300 | void TraPPE_ExFF::initializeAtoms( void ){
300    LinkedType* currentAtomType;
301    LinkedType* tempAtomType;
302  
303 + #ifdef IS_MPI
304 +  atomStruct info;
305 +  info.last = -1; // initialize last to have the error set.
306 +                  // if things go well, last will be set to 0
307 + #endif
308 +  
309 +
310    char readLine[500];
311    char* the_token;
312    char* eof_test;
313    int foundAtom = 0;
314    int lineNum = 0;
315    int i;
316 +  char errMsg[1000];
317 +
318    
319    //////////////////////////////////////////////////
320    // a quick water fix
# Line 346 | Line 369 | void TraPPE_ExFF::initializeAtoms( void ){
369      eof_test = fgets( readLine, sizeof(readLine), frcFile );
370      lineNum++;
371      if( eof_test == NULL ){
372 <      fprintf( stderr, "Error in reading Atoms from force file.\n" );
373 <      exit(8);
372 >      sprintf( errMsg, "Error in reading Atoms from force file.\n" );
373 > #ifdef IS_MPI
374 >      sendFrcStruct( &info, mpiAtomStructType );
375 > #endif
376 >      ffError(errMsg);
377      }
378      
379      
# Line 357 | Line 383 | void TraPPE_ExFF::initializeAtoms( void ){
383          lineNum++;
384        }
385        if( eof_test == NULL ){
386 <        fprintf( stderr,
386 >        sprintf( errMsg,
387                   "Error in reading Atoms from force file at line %d.\n",
388                   lineNum );
389 <        exit(8);
389 > #ifdef IS_MPI
390 >        sendFrcStruct( &info, mpiAtomStructType );
391 > #endif
392 >        ffError(errMsg);
393        }
394        
395        the_token = strtok( readLine, " ,;\t#\n" );
# Line 371 | Line 400 | void TraPPE_ExFF::initializeAtoms( void ){
400          lineNum++;
401          
402          if( eof_test == NULL ){
403 <          fprintf( stderr,
403 >          sprintf( errMsg,
404                     "Error in reading Atoms from force file at line %d.\n",
405                     lineNum );
406 <          exit(8);
406 > #ifdef IS_MPI
407 >          sendFrcStruct( &info, mpiAtomStructType );
408 > #endif
409 >          ffError(errMsg);
410          }
411        }
412      }
# Line 385 | Line 417 | void TraPPE_ExFF::initializeAtoms( void ){
417      lineNum++;
418      
419      if( eof_test == NULL ){
420 <      fprintf( stderr,
420 >      sprintf( errMsg,
421                 "Error in reading Atoms from force file at line %d.\n",
422                 lineNum );
423 <      exit(8);
423 > #ifdef IS_MPI
424 >      sendFrcStruct( &info, mpiAtomStructType );
425 > #endif      
426 >      ffError(errMsg);
427      }
428      
429      while( readLine[0] != '#' && eof_test != NULL ){
# Line 401 | Line 436 | void TraPPE_ExFF::initializeAtoms( void ){
436            strcpy( currentAtomType->name, the_token );
437            
438            if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
439 <            fprintf( stderr, "Error parseing AtomTypes: line %d\n", lineNum );
440 <            exit(8);
439 >            sprintf( errMsg, "Error parseing AtomTypes: line %d\n", lineNum );
440 > #ifdef IS_MPI
441 >            sendFrcStruct( &info, mpiAtomStructType );
442 > #endif
443 >            ffError(errMsg);
444            }
445            
446            sscanf( the_token, "%d", &currentAtomType->isDipole );
447            
448            if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
449 <            fprintf( stderr, "Error parseing AtomTypes: line %d\n", lineNum );
450 <            exit(8);
449 >            sprintf( errMsg, "Error parseing AtomTypes: line %d\n", lineNum );
450 > #ifdef IS_MPI
451 >            sendFrcStruct( &info, mpiAtomStructType );
452 > #endif
453 >            ffError(errMsg);
454            }
455            
456            sscanf( the_token, "%lf", &currentAtomType->mass );
457            
458            if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
459 <            fprintf( stderr, "Error parseing AtomTypes: line %d\n", lineNum );
460 <            exit(8);
459 >            sprintf( errMsg, "Error parseing AtomTypes: line %d\n", lineNum );
460 > #ifdef IS_MPI
461 >            sendFrcStruct( &info, mpiAtomStructType );
462 > #endif
463 >            ffError(errMsg);
464            }
465            
466            sscanf( the_token, "%lf", &currentAtomType->epslon );
467            
468            if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
469 <            fprintf( stderr, "Error parseing AtomTypes: line %d\n", lineNum );
470 <            exit(8);
469 >            sprintf( errMsg, "Error parseing AtomTypes: line %d\n", lineNum );
470 > #ifdef IS_MPI
471 >            sendFrcStruct( &info, mpiAtomStructType );
472 > #endif
473 >            ffError(errMsg);
474            }
475            
476            sscanf( the_token, "%lf", &currentAtomType->sigma );
477            
478            if( currentAtomType->isDipole ){
479              if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
480 <              fprintf( stderr, "Error parseing AtomTypes: line %d\n", lineNum );
481 <              exit(8);
480 >              sprintf( errMsg, "Error parseing AtomTypes: line %d\n",
481 >                       lineNum );
482 > #ifdef IS_MPI
483 >              sendFrcStruct( &info, mpiAtomStructType );
484 > #endif
485 >              ffError(errMsg);
486              }
487              
488              sscanf( the_token, "%lf", &currentAtomType->dipole );
# Line 448 | Line 499 | void TraPPE_ExFF::initializeAtoms( void ){
499      }
500  
501   #ifdef IS_MPI
502 +    
503 +    // send out the linked list to all the other processes
504 +    
505 +    currentAtomType = headAtomType;
506 +    while( currentAtomType != NULL ){
507 +      currentAtomType->duplicate( info );
508 +      sendFrcStruct( &info, mpiAtomStructType );
509 +      currentAtomType = currentAtomType->next;
510 +    }
511 +    info.last = 1;
512 +    sendFrcStruct( &info, mpiAtomStructType );
513 +    
514    }
515  
516    else{
517      
518 <    // listen for the structs
518 >    // listen for node 0 to send out the force params
519 >
520 >    headAtomType = new LinkedType;
521 >    recieveFrcStruct( &info, mpiAtomStructType );
522 >    while( !info.last ){
523 >
524 >      headAtomType->add( info );
525 >      recieveFrcStruct( &info, mpiAtomStructType );
526 >    }
527 >
528 >    if( info.last < 0 ) ffError( NULL ); // an error has occured, exit quietly.
529 >
530      
531    }
532   #endif
# Line 466 | Line 540 | void TraPPE_ExFF::initializeAtoms( void ){
540      
541      currentAtomType = headAtomType->find( the_atoms[i]->getType() );
542      if( currentAtomType == NULL ){
543 <      fprintf( stderr, "AtomType error, %s not found in force file.\n",
543 >      sprintf( errMsg, "AtomType error, %s not found in force file.\n",
544                 the_atoms[i]->getType() );
545 <      exit(8);
545 >      ffError(errMsg);
546      }
547      
548      the_atoms[i]->setMass( currentAtomType->mass );
# Line 495 | Line 569 | void TraPPE_ExFF::initializeAtoms( void ){
569            dAtom->setSSD( 0 );
570          }
571          else{
572 <          fprintf(stderr,
572 >          sprintf(errMsg,
573                    "AtmType error, %s does not have a moment of inertia set.\n",
574                    the_atoms[i]->getType() );
575 <          exit(8);
575 >          ffError(errMsg);
576          }
577          entry_plug->n_dipoles++;
578        }
579        else{
580 <        std::cerr
581 <          << "TraPPE_ExFF error: Atom \""
582 <          << currentAtomType->name << "\" is a dipole, yet no standard"
583 <          << " orientation was specifed in the BASS file.\n";
584 <        exit(8);
580 >        
581 >        sprintf( errMsg,
582 >                "TraPPE_ExFF error: Atom \"%s\" is a dipole, yet no standard"
583 >                 " orientation was specifed in the BASS file.\n",
584 >                 currentAtomType->name );
585 >        
586 >        ffError(errMsg);
587        }
588      }
589      else{
590        if( the_atoms[i]->isDirectional() ){
591 <        std::cerr
592 <          << "TraPPE_ExFF error: Atom \""
593 <          << currentAtomType->name << "\" was given a standard orientation"
594 <          << " in the BASS file, yet it is not a dipole.\n";
595 <        exit(8);
591 >        sprintf( errMsg,
592 >                 "TraPPE_ExFF error: Atom \"%s\" was given a standard"
593 >                 "orientation in the BASS file, yet it is not a dipole.\n",
594 >                 currentAtomType->name);
595 >        ffError(errMsg);
596        }
597      }
598    }

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