[ViewVC] Diff of: group/trunk/OOPSE-2.0/src/brains/SimInfo.cpp

Comparing trunk/OOPSE-2.0/src/brains/SimInfo.cpp (file contents):
Revision 2381 by chrisfen, Tue Oct 18 15:01:42 2005 UTC vs.
Revision 2390 by chrisfen, Wed Oct 19 19:24:40 2005 UTC

#	Line 532 \| Line 532 \| namespace oopse {
532
533		// set the useRF logical
534		useRF = 0;
535	+
536	+
537		if (simParams_->haveElectrostaticSummationMethod()) {
538	<	myMethod = simParams_->getElectrostaticSummationMethod();
539	<	if (myMethod == "REACTION_FIELD")
540	<	useRF = 1;
538	>	std::string myMethod = simParams_->getElectrostaticSummationMethod();
539	>	toUpper(myMethod);
540	>	if (myMethod == "REACTION_FIELD") {
541	>	useRF=1;
542	>	}
543		}
544
545		//loop over all of the atom types
#	Line 618 \| Line 622 \| namespace oopse {
622		fInfo_.SIM_uses_FLARB = useFLARB;
623		fInfo_.SIM_uses_RF = useRF;
624
625	<	if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") {
626	<
625	>	if( myMethod == "REACTION_FIELD") {
626	>
627		if (simParams_->haveDielectric()) {
628		fInfo_.dielect = simParams_->getDielectric();
629		} else {
#	Line 629 \| Line 633 \| namespace oopse {
633		"\tsetting a dielectric constant!\n");
634		painCave.isFatal = 1;
635		simError();
636	<	}
633	<
634	<	} else {
635	<	fInfo_.dielect = 0.0;
636	>	}
637		}
637	–
638		}
639
640		void SimInfo::setupFortranSim() {
#	Line 921 \| Line 921 \| namespace oopse {
921		simError();
922		}
923		} else {
924	<	if (myMethod == "REACTION_FIELD") {
924	>	if (myMethod == "REACTION_FIELD") {
925		esm = REACTION_FIELD;
926		} else {
927		// throw error

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