[ViewVC] Diff of: OpenMD/branches/development/src/primitives/Molecule.hpp

Comparing branches/development/src/primitives/Molecule.hpp (file contents):
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

#	Line 35 \| Line 35
35		*
36		* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	<	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	>	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
#	Line 115 \| Line 115 \| namespace OpenMD{
115
116		/**
117		* Sets the global index of this molecule.
118	<	* @param new global index to be set
118	>	* @param index new global index to be set
119		*/
120		void setGlobalIndex(int index) {
121		globalIndex_ = index;
122		}
123	+
124	+	void setConstrainTotalCharge(bool ctc) {
125	+	constrainTotalCharge_ = ctc;
126	+	}
127
128	<	void setConstrainedCharge(RealType cc) {
129	<	constrainedCharge_ = cc;
128	>	bool constrainTotalCharge() {
129	>	return constrainTotalCharge_;
130		}
131
128	–	RealType getConstrainedCharge() {
129	–	return constrainedCharge_;
130	–	}
131	–
132		/** add an atom into this molecule */
133		void addAtom(Atom* atom);
134
#	Line 409 \| Line 409 \| namespace OpenMD{
409		int stampId_;
410		std::string moleculeName_;
411		PropertyMap properties_;
412	<	RealType constrainedCharge_;
412	>	bool constrainTotalCharge_;
413
414		};
415

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