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root/group/branches/no-template-branch/OOPSE/libmdtools/DUFF.cpp
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Comparing trunk/OOPSE/libmdtools/DUFF.cpp (file contents):
Revision 635 by gezelter, Thu Jul 17 20:32:24 2003 UTC vs.
Revision 727 by tim, Wed Aug 27 16:16:01 2003 UTC

# Line 476 | Line 476 | DUFF::DUFF(){
476    // Init the atomStruct mpi type
477  
478    atomStruct atomProto; // mpiPrototype
479 <  int atomBC[3] = {15,6,4};  // block counts
479 >  int atomBC[3] = {15,11,4};  // block counts
480    MPI_Aint atomDspls[3];           // displacements
481    MPI_Datatype atomMbrTypes[3];    // member mpi types
482  
# Line 786 | Line 786 | void DUFF::readParams( void ){
786    int isLJ = 1;
787    int isEAM =0;
788    double GB_dummy = 0.0;
789 <  
790 <  
789 >    
790    currentAtomType = headAtomType->next;;
791    while( currentAtomType != NULL ){
792      
# Line 1310 | Line 1309 | void DUFF::initializeBends( int nBends, Bend** bendArr
1309          }
1310          
1311          gBend = new GhostBend( *the_atoms[a],
1312 <                               *the_atoms[b] );                        
1312 >                               *the_atoms[b]);
1313 >                                                                      
1314          gBend->setConstants( currentBendType->k1,
1315                               currentBendType->k2,
1316                               currentBendType->k3,
# Line 1326 | Line 1326 | void DUFF::initializeBends( int nBends, Bend** bendArr
1326                               currentBendType->k3,
1327                               currentBendType->t0 );
1328          bendArray[i] = qBend;
1329 <      }
1329 >      }      
1330      }
1331    }
1332   }
# Line 1610 | Line 1610 | int DUFF_NS::parseBond( char *lineBuffer, int lineNum,
1610        }
1611        
1612        info.d0 = atof( the_token );
1613 +      
1614 +      info.k0=0.0;
1615      }
1616      else if( !strcmp( bondType, "harmonic" ) ){
1617        info.type = HARMONIC_BOND;

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