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

Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (file contents):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 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, 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		*/
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 string& filename,
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:
62	+
63		struct OrderParam{
64	<	double p2;
65	<	Vector3d director;
66	<	double angle;
64	>	RealType p2;
65	>	Vector3d director;
66	>	RealType angle;
67		};
54	–	class P2OrderParameter : public StaticAnalyser{
55	–	public:
56	–	P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
57	–	virtual void process();
58	–
59	–	private:
60	–	void writeOrderParam();
61	–
62	–	SimInfo* info_;
63	–	Snapshot* currentSnapshot_;
64	–	std::string dumpFilename_;
65	–	std::string outputFilename_;
66	–	std::string selectionScript1_;
67	–	std::string selectionScript2_;
68	–	SelectionManager seleMan1_;
69	–	SelectionManager seleMan2_;
70	–	SelectionEvaluator evaluator1_;
71	–	SelectionEvaluator evaluator2_;
72	–	std::vector<std::pair<StuntDouble*, StuntDouble*> > sdPairs_;  /**< each pair is used to define a vector, vector = first - second */
73	–	std::vector<OrderParam> orderParams_;
68
69	<	};
69	>	void writeP2();
70	>
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	>	int seleOffset_;
82	>
83	>	vector<OrderParam> orderParams_;
84	>
85	>	};
86		}
87
88		#endif

Comparing trunk/src/applications/staticProps/P2OrderParameter.hpp (property svn:keywords):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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