[ViewVC] Diff of: OpenMD/trunk/src/brains/ForceField.cpp

Comparing trunk/src/UseTheForce/ForceField.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

#	Line 50 \| Line 50
50		#include "UseTheForce/ForceField.hpp"
51		#include "utils/simError.h"
52		#include "UseTheForce/DarkSide/atype_interface.h"
53	+	#include "UseTheForce/DarkSide/fForceOptions_interface.h"
54	+	#include "UseTheForce/DarkSide/switcheroo_interface.h"
55		namespace oopse {
56
57		ForceField::ForceField() {
#	Line 67 \| Line 69 \| namespace oopse {
69
70		ForceField::~ForceField() {
71		deleteAtypes();
72	+	deleteSwitch();
73		}
74
75		AtomType* ForceField::getAtomType(const std::string &at) {
#	Line 186 \| Line 189 \| namespace oopse {
189		return torsionTypeCont_.add(keys, torsionType);
190		}
191
192	<	double ForceField::getRcutFromAtomType(AtomType* at) {
192	>	RealType ForceField::getRcutFromAtomType(AtomType* at) {
193		/*@todo /
194		GenericData* data;
195	<	double rcut = 0.0;
195	>	RealType rcut = 0.0;
196
197		if (at->isLennardJones()) {
198		data = at->getPropertyByName("LennardJones");
#	Line 252 \| Line 255 \| namespace oopse {
255
256		}
257
258	+	void ForceField::setFortranForceOptions(){
259	+	ForceOptions theseFortranOptions;
260	+	forceFieldOptions_.makeFortranOptions(theseFortranOptions);
261	+	setfForceOptions(&theseFortranOptions);
262	+	}
263		} //end namespace oopse

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