[ViewVC] Diff of: OpenMD/trunk/src/UseTheForce/WATER.cpp

Comparing trunk/src/UseTheForce/WATER.cpp (file contents):
Revision 202 by gezelter, Thu Nov 4 16:20:28 2004 UTC vs.
Revision 240 by tim, Fri Dec 10 18:41:05 2004 UTC

#	Line 578 \| 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 658 \| 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 672 \| Line 686 \| void WATER::initializeAtoms( int nAtoms, Atom the_at**
686
687		the_atoms[i]->setHasCharge(currentAtomType->isCharge);
688
689	<	if( currentAtomType->isDirectional ){
676	<	currentDirectionalType =
677	<	headDirectionalType->find( the_atoms[i]->getType() );
678	<	if( currentDirectionalType == NULL ){
679	<	sprintf( painCave.errMsg,
680	<	"DirectionalType error, %s not found in force file.\n",
681	<	the_atoms[i]->getType() );
682	<	painCave.isFatal = 1;
683	<	simError();
684	<	}
689	>
690
691		// zero out the moments of inertia matrix
692		for( j=0; j<3; j++ )

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