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root/OpenMD/trunk/src/applications/staticProps/P2OrderParameter.hpp

Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1817 by gezelter, Wed Dec 12 19:05:43 2012 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
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).
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 44 | Line 45
45		#include "selection/SelectionManager.hpp"
46		#include "applications/staticProps/StaticAnalyser.hpp"
47
48	<	namespace oopse {
48	>	using namespace std;
49	>	namespace OpenMD {
50
51	<	class P2OrderParameter : public StaticAnalyser{
52	<	public:
53	<	P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
54	<	virtual void process();
55	<
56	<	private:
57	<
58	<	struct OrderParam{
59	<	RealType p2;
60	<	Vector3d director;
61	<	RealType angle;
62	<	};
63	<	void writeP2();
64	<
63	<	Snapshot* currentSnapshot_;
64	<
65	<	std::string selectionScript1_;
66	<	std::string selectionScript2_;
67	<	SelectionManager seleMan1_;
68	<	SelectionManager seleMan2_;
69	<	SelectionEvaluator evaluator1_;
70	<	SelectionEvaluator evaluator2_;
71	<	std::vector<std::pair<StuntDouble*, StuntDouble*> > sdPairs_;  /**< each pair is used to define a vector, vector = first - second */
72	<	std::vector<OrderParam> orderParams_;
73	<
51	>	class P2OrderParameter : public StaticAnalyser{
52	>	public:
53	>	P2OrderParameter(SimInfo* info, const string& filename,
54	>	const string& sele1);
55	>	P2OrderParameter(SimInfo* info, const string& filename,
56	>	const string& sele1, const string& sele2);
57	>	virtual void process();
58	>
59	>	private:
60	>
61	>	struct OrderParam{
62	>	RealType p2;
63	>	Vector3d director;
64	>	RealType angle;
65		};
66	+
67	+	void writeP2();
68	+
69	+	Snapshot* currentSnapshot_;
70	+
71	+	bool doVect_;
72	+	string selectionScript1_;
73	+	string selectionScript2_;
74	+	SelectionManager seleMan1_;
75	+	SelectionManager seleMan2_;
76	+	SelectionEvaluator evaluator1_;
77	+	SelectionEvaluator evaluator2_;
78	+	vector<OrderParam> orderParams_;
79	+
80	+	};
81		}
82
83		#endif

Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (property svn:keywords):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1817 by gezelter, Wed Dec 12 19:05:43 2012 UTC

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