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

Comparing trunk/src/primitives/Molecule.hpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1908 by gezelter, Fri Jul 19 21:25:45 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 86 \| Line 86 \| namespace OpenMD{
86		typedef std::vector<ConstraintElem*>::iterator ConstraintElemIterator;
87		typedef std::vector<Atom*>::iterator FluctuatingChargeIterator;
88
89	<	Molecule(int stampId, int globalIndex, const std::string& molName);
89	>	Molecule(int stampId, int globalIndex, const std::string& molName, int region);
90		virtual ~Molecule();
91
92		/**
#	Line 106 \| Line 106 \| namespace OpenMD{
106		*/
107		int getStampId() {
108		return stampId_;
109	+	}
110	+	int getRegion() {
111	+	return region_;
112		}
113
114		/** Returns the name of the molecule */
#	Line 115 \| Line 118 \| namespace OpenMD{
118
119		/**
120		* Sets the global index of this molecule.
121	<	* @param new global index to be set
121	>	* @param index new global index to be set
122		*/
123		void setGlobalIndex(int index) {
124		globalIndex_ = index;
#	Line 407 \| Line 410 \| namespace OpenMD{
410		std::vector<ConstraintElem*> constraintElems_;
411		std::vector<Atom*> fluctuatingCharges_;
412		int stampId_;
413	+	int region_;
414		std::string moleculeName_;
415		PropertyMap properties_;
416		bool constrainTotalCharge_;

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