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root/OpenMD/trunk/src/UseTheForce/DUFF.cpp
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Comparing trunk/src/UseTheForce/DUFF.cpp (file contents):
Revision 160 by gezelter, Wed Oct 27 00:01:29 2004 UTC vs.
Revision 202 by gezelter, Thu Nov 4 16:20:28 2004 UTC

# Line 767 | Line 767 | void DUFF::readParams( void ){
767      if( currentAtomType->name[0] != '\0' ){
768        
769        if (currentAtomType->isSSD || currentAtomType->isDipole)
770 <        DirectionalAtomType* at = new DirectionalAtomType();
770 >        at = new DirectionalAtomType();
771        else
772 <        AtomType* at = new AtomType();
772 >        at = new AtomType();
773        
774        if (currentAtomType->isSSD) {
775          ((DirectionalAtomType*)at)->setSticky();
776 –        entry_plug->useSticky = 1;
776        }
777        
778        if (currentAtomType->isDipole) {
779          ((DirectionalAtomType*)at)->setDipole();
781 –        entry_plug->useDipoles = 1;              
780        }
781        
782        at->setIdent(currentAtomType->ident);
# Line 1085 | Line 1083 | void DUFF::readParams( void ){
1083    MPIcheckPoint();
1084  
1085   #endif // is_mpi
1088 –
1089 –  entry_plug->useLennardJones = 1;
1086   }
1087  
1088  
# Line 1145 | Line 1141 | void DUFF::initializeAtoms( int nAtoms, Atom** the_ato
1141      
1142      the_atoms[i]->setMass( currentAtomType->mass );
1143      the_atoms[i]->setIdent( currentAtomType->ident );
1144 +
1145 +    if (currentAtomType->isSSD) entry_plug->useSticky = 1;      
1146 +    if (currentAtomType->isDipole) entry_plug->useDipoles = 1;
1147 +    // Fix this later.  We'll set it a bunch of times.
1148 +    entry_plug->useLennardJones = 1;
1149 +
1150  
1151      if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
1152  

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