[ViewVC] Diff of: OpenMD/trunk/src/applications/staticProps/P2OrderParameter.hpp

Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (file contents):
Revision 1657 by gezelter, Tue Oct 18 13:44:44 2011 UTC vs.
Revision 1819 by gezelter, Thu Dec 13 16:57:39 2012 UTC

#	Line 36 \| Line 36
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).
39	<	* [4] Vardeman & Gezelter, in progress (2009).
39	>	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	>	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42		#ifndef APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
43		#define APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
#	Line 53 \| Line 54 \| namespace OpenMD {
54		const string& sele1);
55		P2OrderParameter(SimInfo* info, const string& filename,
56		const string& sele1, const string& sele2);
57	+	P2OrderParameter(SimInfo* info, const string& filename,
58	+	const string& sele1, const int seleOffset);
59		virtual void process();
60
61		private:
#	Line 61 \| Line 64 \| namespace OpenMD {
64		RealType p2;
65		Vector3d director;
66		RealType angle;
64	–	RealType p4;
67		};
68
69		void writeP2();
#	Line 69 \| Line 71 \| namespace OpenMD {
71		Snapshot* currentSnapshot_;
72
73		bool doVect_;
74	+	bool doOffset_;
75		string selectionScript1_;
76		string selectionScript2_;
77		SelectionManager seleMan1_;
78		SelectionManager seleMan2_;
79		SelectionEvaluator evaluator1_;
80		SelectionEvaluator evaluator2_;
81	<	vector<pair<StuntDouble, StuntDouble> > sdPairs_; /**< each pair is used
82	<	to define a vector,
80	<	v = first - second
81	<	*/
81	>	int seleOffset_;
82	>
83		vector<OrderParam> orderParams_;
84
85		};

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