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root/group/trunk/OOPSE/libmdtools/WATER.cpp
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Comparing trunk/OOPSE/libmdtools/WATER.cpp (file contents):
Revision 999 by chrisfen, Fri Jan 30 15:01:09 2004 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

# Line 644 | Line 644 | void WATER::initializeAtoms( int nAtoms, Atom** the_at
644  
645    // initialize the atoms
646    DirectionalAtom* dAtom;
647 +  double ji[3];
648    double inertialMat[3][3];
649  
650    for( i=0; i<nAtoms; i++ ){
# Line 655 | Line 656 | void WATER::initializeAtoms( int nAtoms, Atom** the_at
656        painCave.isFatal = 1;
657        simError();
658      }
658 –    if( currentAtomType->isLJ ) the_atoms[i]->setLJ();
659 –    if( currentAtomType->isCharge ) the_atoms[i]->setCharged();
659      the_atoms[i]->setMass( currentAtomType->mass );
660      the_atoms[i]->setIdent( currentAtomType->ident );
661  
# Line 685 | Line 684 | void WATER::initializeAtoms( int nAtoms, Atom** the_at
684  
685        dAtom = (DirectionalAtom *) the_atoms[i];
686        dAtom->setHasDipole( currentDirectionalType->isDipole );
688 –      dAtom->setMu( currentDirectionalType->dipole );
689 –      dAtom->setMu( currentDirectionalType->dipole );
687  
688 <      // if it's sticky then it's an SSD type
689 <      dAtom->setSSD( currentDirectionalType->isSticky );
690 <      dAtom->setJx( 0.0 );
691 <      dAtom->setJy( 0.0 );
695 <      dAtom->setJz( 0.0 );
688 >      ji[0] = 0.0;
689 >      ji[1] = 0.0;
690 >      ji[2] = 0.0;
691 >      dAtom->setJ( ji );
692        dAtom->setI( inertialMat );
693  
694        entry_plug->n_dipoles++;

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