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root/OpenMD/branches/development/src/lattice/shapedLattice.hpp

Comparing:
trunk/src/lattice/shapedLattice.hpp (file contents), Revision 905 by chuckv, Fri Mar 17 16:11:30 2006 UTC vs.
branches/development/src/lattice/shapedLattice.hpp (file contents), Revision 1701 by kstocke1, Thu Apr 5 19:37:58 2012 UTC

#	Line 5 | Line 5
5		* redistribute this software in source and binary code form, provided
6		* that the following conditions are met:
7		*
8	<	* 1. Acknowledgement of the program authors must be made in any
9	<	*    publication of scientific results based in part on use of the
10	<	*    program.  An acceptable form of acknowledgement is citation of
11	<	*    the article in which the program was described (Matthew
12	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
13	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
14	<	*    Parallel Simulation Engine for Molecular Dynamics,"
15	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
16	<	*
17	<	* 2. Redistributions of source code must retain the above copyright
8	>	* 1. Redistributions of source code must retain the above copyright
9		*    notice, this list of conditions and the following disclaimer.
10		*
11	<	* 3. Redistributions in binary form must reproduce the above copyright
11	>	* 2. Redistributions in binary form must reproduce the above copyright
12		*    notice, this list of conditions and the following disclaimer in the
13		*    documentation and/or other materials provided with the
14		*    distribution.
#	Line 37 | Line 28
28		* University of Notre Dame has been advised of the possibility of
29		* such damages.
30		*
31	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
32	+	* research, please cite the appropriate papers when you publish your
33	+	* work.  Good starting points are:
34	+	*
35	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	+	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
39	+	* [4]  Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
40		*
41		*  sphericalLattice.hpp
42		*
43		*  Created by Charles F. Vardeman II on 17 Feb 2006.
44	+	*  Edited by Kelsey M. Stocker on 23 Feb 2012.
45		*  @author  Charles F. Vardeman II
46	<	*  @version $Id: shapedLattice.hpp,v 1.1 2006-03-17 16:10:19 chuckv Exp $
46	>	*  @version $Id$
47		*
48		*/
49
50	<	#ifndef NANOPARTICLEBUILDER_SHAPEDLATTICE_HPP
51	<	#define NANOPARTICLEBUILDER_SHAPEDLATTICE_HPP
50	>	#ifndef LATTICE_SHAPEDLATTICE_HPP
51	>	#define LATTICE_SHAPEDLATTICE_HPP
52
53		#include "math/Vector3.hpp"
54		#include "lattice/LatticeFactory.hpp"
55		#include "lattice/Lattice.hpp"
56		#include "brains/Register.hpp"
57
58	<	namespace oopse{
58	>	namespace OpenMD{
59
60		/**
61		* Returns a vector of vector3 position on a lattice truncated
#	Line 63 | Line 64 | namespace oopse{
64
65		class shapedLattice{
66		public:
67	<	shapedLattice(double latticeConstant,std::string latticeType);
68	<	~shapedLattice(){};
67	>	shapedLattice(RealType latticeConstant, std::string latticeType);
68	>	virtual ~shapedLattice(){};
69		/**
70	<	* setGridDimension:
70	>	* setGridDimension:
71		*
72		*/
73		void setGridDimension(Vector3d dimension);
74	<	void setGridDimension(Vector3d dimension, Vector3d origin);
75	<	virtual bool isInterior(Vector3d point) =0;
76	<	std::vector<Vector3d> getPoints();
74	>	void setOrigin(Vector3d origin);
75	>	virtual bool isInterior(Vector3d point) =0;
76	>	std::vector<Vector3d> getSites();
77	>	std::vector<Vector3d> getOrientations();
78	>	protected:
79	>	void findSites();
80	>	Vector3d dimension_;
81	>	Vector3d origin_;
82		private:
83	<	std::vector<Vector3d> coords_;
83	>	bool sitesComputed_;
84	>	std::vector<Vector3d> sites_;
85	>	std::vector<Vector3d> orientations_;
86		Lattice *simpleLattice_;
87	<	double latticeConstant_;
87	>	RealType latticeConstant_;
88		std::string latticeType_;
81	–	Vector3d dimension_;
82	–	Vector3d origin_;
89		int beginNx_;
90		int beginNy_;
91		int beginNz_;
#	Line 89 | Line 95 | namespace oopse{
95
96		};
97		}
98	<	#endif /* NANOPARTICLEBUILDER_SHAPEDLATTICE_HPP */
98	>	#endif /* LATTICE_SHAPEDLATTICE_HPP */

Comparing:
trunk/src/lattice/shapedLattice.hpp (property svn:keywords), Revision 905 by chuckv, Fri Mar 17 16:11:30 2006 UTC vs.
branches/development/src/lattice/shapedLattice.hpp (property svn:keywords), Revision 1701 by kstocke1, Thu Apr 5 19:37:58 2012 UTC

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