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root/group/trunk/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 721 by mmeineke, Tue Aug 26 18:32:03 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 1310 | Line 1310 | void DUFF::initializeBends( int nBends, Bend** bendArr
1310          }
1311          
1312          gBend = new GhostBend( *the_atoms[a],
1313 <                               *the_atoms[b] );                        
1313 >                               *the_atoms[b]);
1314 >                                                                      
1315          gBend->setConstants( currentBendType->k1,
1316                               currentBendType->k2,
1317                               currentBendType->k3,
# Line 1326 | Line 1327 | void DUFF::initializeBends( int nBends, Bend** bendArr
1327                               currentBendType->k3,
1328                               currentBendType->t0 );
1329          bendArray[i] = qBend;
1330 <      }
1330 >      }      
1331      }
1332    }
1333   }
# Line 1610 | Line 1611 | int DUFF_NS::parseBond( char *lineBuffer, int lineNum,
1611        }
1612        
1613        info.d0 = atof( the_token );
1614 +      
1615 +      info.k0=0.0;
1616      }
1617      else if( !strcmp( bondType, "harmonic" ) ){
1618        info.type = HARMONIC_BOND;

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