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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 704 by tim, Wed Aug 20 19:11:51 2003 UTC

# 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 >                               *the_atoms[c] );
1315 >                                                                      
1316          gBend->setConstants( currentBendType->k1,
1317                               currentBendType->k2,
1318                               currentBendType->k3,
# Line 1326 | Line 1328 | void DUFF::initializeBends( int nBends, Bend** bendArr
1328                               currentBendType->k3,
1329                               currentBendType->t0 );
1330          bendArray[i] = qBend;
1331 <      }
1331 >      }      
1332      }
1333    }
1334   }
# Line 1610 | Line 1612 | int DUFF_NS::parseBond( char *lineBuffer, int lineNum,
1612        }
1613        
1614        info.d0 = atof( the_token );
1615 +      
1616 +      info.k0=0.0;
1617      }
1618      else if( !strcmp( bondType, "harmonic" ) ){
1619        info.type = HARMONIC_BOND;

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