--- trunk/OOPSE/libmdtools/DUFF.cpp 2003/07/17 20:32:24 635 +++ trunk/OOPSE/libmdtools/DUFF.cpp 2003/08/27 16:16:01 727 @@ -476,7 +476,7 @@ DUFF::DUFF(){ // Init the atomStruct mpi type atomStruct atomProto; // mpiPrototype - int atomBC[3] = {15,6,4}; // block counts + int atomBC[3] = {15,11,4}; // block counts MPI_Aint atomDspls[3]; // displacements MPI_Datatype atomMbrTypes[3]; // member mpi types @@ -786,8 +786,7 @@ void DUFF::readParams( void ){ int isLJ = 1; int isEAM =0; double GB_dummy = 0.0; - - + currentAtomType = headAtomType->next;; while( currentAtomType != NULL ){ @@ -1310,7 +1309,8 @@ void DUFF::initializeBends( int nBends, Bend** bendArr } gBend = new GhostBend( *the_atoms[a], - *the_atoms[b] ); + *the_atoms[b]); + gBend->setConstants( currentBendType->k1, currentBendType->k2, currentBendType->k3, @@ -1326,7 +1326,7 @@ void DUFF::initializeBends( int nBends, Bend** bendArr currentBendType->k3, currentBendType->t0 ); bendArray[i] = qBend; - } + } } } } @@ -1610,6 +1610,8 @@ int DUFF_NS::parseBond( char *lineBuffer, int lineNum, } info.d0 = atof( the_token ); + + info.k0=0.0; } else if( !strcmp( bondType, "harmonic" ) ){ info.type = HARMONIC_BOND;