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root/OpenMD/trunk/src/UseTheForce/WATER.cpp
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Comparing trunk/src/UseTheForce/WATER.cpp (file contents):
Revision 177 by gezelter, Thu Oct 28 16:56:20 2004 UTC vs.
Revision 239 by tim, Thu Dec 9 23:09:17 2004 UTC

# Line 557 | Line 557 | void WATER::readParams( void ){
557        }
558  
559        if (currentAtomType->isDirectional) {
560 <        if (currentDirectionalType->isSticky) {
560 >        if (currentDirectionalType->isDipole) {
561            ((DirectionalAtomType*)at)->setDipole();
562 –          entry_plug->useDipoles = 1;
562          }
563        
564          if (currentDirectionalType->isSticky) {
565            ((DirectionalAtomType*)at)->setSticky();
567 –          entry_plug->useSticky = 1;
566          }
567        }
568        
# Line 580 | Line 578 | void WATER::readParams( void ){
578  
579    while( currentAtomType != NULL ){    
580  
581 +    currentDirectionalType = headDirectionalType->find(currentAtomType->name);
582 +  
583      if( currentAtomType->isLJ ){
584        isError = 0;
585        newLJtype( &(currentAtomType->ident), &(currentAtomType->sigma),
# Line 663 | Line 663 | void WATER::initializeAtoms( int nAtoms, Atom** the_at
663      the_atoms[i]->setMass( currentAtomType->mass );
664      the_atoms[i]->setIdent( currentAtomType->ident );
665  
666 +    if (currentAtomType->isLJ) entry_plug->useLennardJones = 1;
667 +    if (currentAtomType->isCharge) entry_plug->useCharges = 1;
668 +    if (currentAtomType->isDirectional) {
669 +      if (currentDirectionalType->isDipole) entry_plug->useDipoles = 1;      
670 +      if (currentDirectionalType->isSticky) entry_plug->useSticky = 1;
671 +    }
672 +
673      if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
674  
675      the_atoms[i]->setHasCharge(currentAtomType->isCharge);

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