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root/group/trunk/OOPSE/libmdtools/DUFF.cpp
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Comparing trunk/OOPSE/libmdtools/DUFF.cpp (file contents):
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC vs.
Revision 941 by gezelter, Tue Jan 13 23:01:43 2004 UTC

# Line 32 | Line 32 | namespace DUFF_NS {  // restrict the access of the fol
32      double mass;
33      double epslon;
34      double sigma;
35 +    double charge;
36      double dipole;
37      double w0;
38      double v0;
# Line 41 | Line 42 | namespace DUFF_NS {  // restrict the access of the fol
42      double rlp;
43      double rup;
44      int isSSD;
45 +    int isCharge;
46      int isDipole;
47      int ident;
48      int last;      //  0  -> default
# Line 779 | Line 781 | void DUFF::readParams( void ){
781    int isGB = 0;
782    int isLJ = 1;
783    int isEAM =0;
784 +  int isCharge = 0;
785 +  double charge=0.0;
786      
787    currentAtomType = headAtomType->next;;
788    while( currentAtomType != NULL ){
789      
790 <    if(currentAtomType->isDipole) entry_plug->useDipole = 1;
790 >    if(currentAtomType->isDipole) entry_plug->useDipoles = 1;
791      if(currentAtomType->isSSD) {
792        entry_plug->useSticky = 1;
793        set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0),
# Line 800 | Line 804 | void DUFF::readParams( void ){
804                   &(currentAtomType->isDipole),
805                   &isGB,
806                   &isEAM,
807 +                 &isCharge,
808                   &(currentAtomType->epslon),
809                   &(currentAtomType->sigma),
810 +                 &charge,
811                   &(currentAtomType->dipole),
812                   &isError );
813        if( isError ){

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