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

Comparing branches/development/src/UseTheForce/ForceField.hpp (file contents):
Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 UTC vs.
Revision 1535 by gezelter, Fri Dec 31 18:31:56 2010 UTC

#	Line 82 \| Line 82 \| namespace OpenMD {
82		typedef TypeContainer<InversionType, 4> InversionTypeContainer;
83		typedef TypeContainer<NonBondedInteractionType, 2> NonBondedInteractionTypeContainer;
84
85	<	ForceField();
85	>	ForceField();
86
87	<	virtual ~ForceField();
87	>	virtual ~ForceField() {};
88
89		std::string getForceFieldFileName() {
90		return forceFieldFileName_;
#	Line 97 \| Line 97 \| namespace OpenMD {
97		virtual void parse(const std::string& filename) = 0;
98
99		AtomType* getAtomType(const std::string &at);
100	+	AtomType* getAtomType(int ident);
101		BondType* getBondType(const std::string &at1, const std::string &at2);
102		BendType* getBendType(const std::string &at1, const std::string &at2,
103		const std::string &at3);
#	Line 172 \| Line 173 \| namespace OpenMD {
173
174		ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;}
175
175	–	void setFortranForceOptions(void);
176	–
177	–
176		protected:
177
178		AtomTypeContainer atomTypeCont_;
#	Line 184 \| Line 182 \| namespace OpenMD {
182		InversionTypeContainer inversionTypeCont_;
183		NonBondedInteractionTypeContainer nonBondedInteractionTypeCont_;
184		ForceFieldOptions forceFieldOptions_;
185	+	std::map<int, std::string> atypeIdentToName;
186
187		private:
188	<	std::string ffPath_;
189	<
191	<	std::string wildCardAtomTypeName_;
192	<
188	>	std::string ffPath_;
189	>	std::string wildCardAtomTypeName_;
190		std::string forceFieldFileName_;
191
192		};

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