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root/group/branches/new_design/OOPSE-3.0/src/UseTheForce/LJFF.cpp
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Comparing trunk/OOPSE-3.0/src/UseTheForce/LJFF.cpp (file contents):
Revision 1634 by gezelter, Fri Oct 22 21:21:02 2004 UTC vs.
Revision 1650 by gezelter, Tue Oct 26 22:24:52 2004 UTC

# Line 356 | Line 356 | void LJFF::readParams( void ){
356  
357        AtomType* at = new AtomType();
358        at->setIdent(currentAtomType->ident);
359 +      printf ("currentName = %s\n", currentAtomType->name);
360        at->setName(currentAtomType->name);    
361 +      printf("Did setName\n");
362        at->setLennardJones();
363 +      printf("Did setLennardJones\n");
364        at->complete();
365 +      printf("Did complete\n");
366        
367      }
368      currentAtomType = currentAtomType->next;
# Line 383 | Line 387 | void LJFF::readParams( void ){
387      currentAtomType = currentAtomType->next;
388    }
389    
390 <  entry_plug->useLJ = 1;
390 >  entry_plug->useLennardJones = 1;
391  
392   #ifdef IS_MPI
393    sprintf( checkPointMsg,
394             "LJFF atom structures successfully sent to fortran\n" );
395    MPIcheckPoint();
396   #endif // is_mpi
393
394 }
395
396 double LJFF::getAtomTypeMass (char* atomType) {
397
398  currentAtomType = headAtomType->find( atomType );
399  if( currentAtomType == NULL ){
400    sprintf( painCave.errMsg,
401            "AtomType error, %s not found in force file.\n",
402             atomType );
403    painCave.isFatal = 1;
404    simError();
405  }
397  
407  return currentAtomType->mass;
398   }
399  
400   void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){

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