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root/group/trunk/OOPSE-4/src/UseTheForce/WATER.cpp
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Comparing trunk/OOPSE-4/src/UseTheForce/WATER.cpp (file contents):
Revision 1878 by tim, Thu Dec 9 23:09:17 2004 UTC vs.
Revision 1882 by tim, Fri Dec 10 18:41:05 2004 UTC

# Line 660 | Line 660 | void WATER::initializeAtoms( int nAtoms, Atom** the_at
660        painCave.isFatal = 1;
661        simError();
662      }
663 +
664 +    if( currentAtomType->isDirectional ){
665 +      currentDirectionalType =
666 +        headDirectionalType->find( the_atoms[i]->getType() );
667 +      if( currentDirectionalType == NULL ){
668 +        sprintf( painCave.errMsg,
669 +                 "DirectionalType error, %s not found in force file.\n",
670 +                 the_atoms[i]->getType() );
671 +        painCave.isFatal = 1;
672 +        simError();
673 +      }
674 +
675      the_atoms[i]->setMass( currentAtomType->mass );
676      the_atoms[i]->setIdent( currentAtomType->ident );
677  
# Line 674 | Line 686 | void WATER::initializeAtoms( int nAtoms, Atom** the_at
686  
687      the_atoms[i]->setHasCharge(currentAtomType->isCharge);
688  
689 <    if( currentAtomType->isDirectional ){
678 <      currentDirectionalType =
679 <        headDirectionalType->find( the_atoms[i]->getType() );
680 <      if( currentDirectionalType == NULL ){
681 <        sprintf( painCave.errMsg,
682 <                 "DirectionalType error, %s not found in force file.\n",
683 <                 the_atoms[i]->getType() );
684 <        painCave.isFatal = 1;
685 <        simError();
686 <      }
689 >
690  
691        // zero out the moments of inertia matrix
692        for( j=0; j<3; j++ )

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