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root/OpenMD/trunk/src/constraints/ConstraintPair.hpp

Comparing trunk/src/constraints/ConstraintPair.hpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1979 by gezelter, Sat Apr 5 20:56:01 2014 UTC

#	Line 1 | Line 1
1	<	/*
1	>	/*
2		* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3		*
4		* The University of Notre Dame grants you ("Licensee") a
#	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
43
#	Line 45 | Line 46
46
47		#include "primitives/StuntDouble.hpp"
48		#include "constraints/ConstraintElem.hpp"
49	<	namespace oopse {
49	>	namespace OpenMD {
50
51
52	<	/**
53	<	* @class ConstraintPair
54	<	* @todo document
55	<	*/
56	<	class ConstraintPair {
52	>	/**
53	>	* @class ConstraintPair
54	>	* @todo document
55	>	*/
56	>	class ConstraintPair {
57
58	<	public:
58	>	public:
59
60	<	ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2, double len)
61	<	: consElem1_(elem1), consElem2_(elem2), dist2(len*len) { }
60	>	ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2,
61	>	RealType len, bool printForce)
62	>	: consElem1_(elem1), consElem2_(elem2), dist2(len*len),
63	>	printForce_(printForce) { }
64
65	<	~ConstraintPair() {
66	<	delete consElem1_;
67	<	delete consElem2_;
68	<	}
69	<	/** Return the first constraint elemet */
70	<	ConstraintElem* getConsElem1() {return consElem1_;}
65	>	~ConstraintPair() {
66	>	delete consElem1_;
67	>	delete consElem2_;
68	>	}
69	>	/** Return the first constraint elemet */
70	>	ConstraintElem* getConsElem1() {return consElem1_;}
71
72	<	/** Retunr the second constraint element */
73	<	ConstraintElem* getConsElem2() {return consElem2_;}
72	>	/** Retunr the second constraint element */
73	>	ConstraintElem* getConsElem2() {return consElem2_;}
74
75	<	bool isMoved() { return consElem1_->getMoved() || consElem2_->getMoved(); }
76	<	double getConsDistSquare() {return dist2;}
75	>	bool isMoved() { return consElem1_->getMoved() || consElem2_->getMoved(); }
76	>	RealType getConsDistSquare() {return dist2;}
77	>	void setConstraintForce(RealType frc) { force_ = frc; }
78	>	RealType getConstraintForce() { return force_; }
79	>	bool getPrintForce() {return printForce_;}
80
81	<	private:
81	>	private:
82
83	<	ConstraintElem* consElem1_;
84	<	ConstraintElem* consElem2_;
85	<	double dist2;
86	<	};
83	>	ConstraintElem* consElem1_;
84	>	ConstraintElem* consElem2_;
85	>	RealType dist2;
86	>	RealType force_;
87	>	bool printForce_;
88	>	};
89
90		}
91

Comparing trunk/src/constraints/ConstraintPair.hpp (property svn:keywords):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1979 by gezelter, Sat Apr 5 20:56:01 2014 UTC

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