src/lattice/shapedLattice.hpp

/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 *
 *
 *  sphericalLattice.hpp
 *
 *  Created by Charles F. Vardeman II on 17 Feb 2006.
 *  @author  Charles F. Vardeman II
 *  @version $Id$
 *
 */

#ifndef LATTICE_SHAPEDLATTICE_HPP
#define LATTICE_SHAPEDLATTICE_HPP 

#include "math/Vector3.hpp"
#include "lattice/LatticeFactory.hpp"
#include "lattice/Lattice.hpp"
#include "brains/Register.hpp"

namespace OpenMD{
  
  /**
   * Returns a vector of vector3 position on a lattice truncated 
   * 
   */
   
  class shapedLattice{
  public:
    shapedLattice(RealType latticeConstant, std::string latticeType);
    virtual ~shapedLattice(){};
    /**
     * setGridDimension:  
     * 
     */
    void setGridDimension(Vector3d dimension);
    void setOrigin(Vector3d origin);
    virtual bool isInterior(Vector3d point) =0;
    std::vector<Vector3d> getSites();
    std::vector<Vector3d> getOrientations();
  protected:
    void findSites();
    Vector3d dimension_;
    Vector3d origin_;  
  private:
    bool sitesComputed_;
    std::vector<Vector3d> sites_;
    std::vector<Vector3d> orientations_;
    Lattice *simpleLattice_;
    RealType latticeConstant_;
    std::string latticeType_;
    int beginNx_;
    int beginNy_;
    int beginNz_;
    int endNx_;
    int endNy_;
    int endNz_;
    
  };
}
#endif /* LATTICE_SHAPEDLATTICE_HPP */
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3405 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	chuckv	905	/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved.
2			*
3			* The University of Notre Dame grants you ("Licensee") a
4			* non-exclusive, royalty free, license to use, modify and
5			* redistribute this software in source and binary code form, provided
6			* that the following conditions are met:
7			*
8	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
9	chuckv	905	* notice, this list of conditions and the following disclaimer.
10			*
11	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
12	chuckv	905	* notice, this list of conditions and the following disclaimer in the
13			* documentation and/or other materials provided with the
14			* distribution.
15			*
16			* This software is provided "AS IS," without a warranty of any
17			* kind. All express or implied conditions, representations and
18			* warranties, including any implied warranty of merchantability,
19			* fitness for a particular purpose or non-infringement, are hereby
20			* excluded. The University of Notre Dame and its licensors shall not
21			* be liable for any damages suffered by licensee as a result of
22			* using, modifying or distributing the software or its
23			* derivatives. In no event will the University of Notre Dame or its
24			* licensors be liable for any lost revenue, profit or data, or for
25			* direct, indirect, special, consequential, incidental or punitive
26			* damages, however caused and regardless of the theory of liability,
27			* arising out of the use of or inability to use software, even if the
28			* University of Notre Dame has been advised of the possibility of
29			* such damages.
30			*
31	gezelter	1390	* 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] Vardeman & Gezelter, in progress (2009).
39	chuckv	905	*
40	gezelter	1390	*
41	chuckv	905	* sphericalLattice.hpp
42			*
43			* Created by Charles F. Vardeman II on 17 Feb 2006.
44			* @author Charles F. Vardeman II
45	gezelter	1442	* @version $Id$
46	chuckv	905	*
47			*/
48
49	chuckv	919	#ifndef LATTICE_SHAPEDLATTICE_HPP
50			#define LATTICE_SHAPEDLATTICE_HPP
51	chuckv	905
52			#include "math/Vector3.hpp"
53			#include "lattice/LatticeFactory.hpp"
54			#include "lattice/Lattice.hpp"
55			#include "brains/Register.hpp"
56
57	gezelter	1390	namespace OpenMD{
58	chuckv	905
59			/**
60			* Returns a vector of vector3 position on a lattice truncated
61			*
62			*/
63
64			class shapedLattice{
65			public:
66	gezelter	1070	shapedLattice(RealType latticeConstant, std::string latticeType);
67	chuckv	919	virtual ~shapedLattice(){};
68	chuckv	905	/**
69	gezelter	1070	* setGridDimension:
70	chuckv	905	*
71			*/
72			void setGridDimension(Vector3d dimension);
73	gezelter	1074	void setOrigin(Vector3d origin);
74	gezelter	1070	virtual bool isInterior(Vector3d point) =0;
75			std::vector<Vector3d> getSites();
76			std::vector<Vector3d> getOrientations();
77			protected:
78			void findSites();
79			Vector3d dimension_;
80	gezelter	1074	Vector3d origin_;
81	gezelter	1070	private:
82			bool sitesComputed_;
83			std::vector<Vector3d> sites_;
84			std::vector<Vector3d> orientations_;
85	chuckv	905	Lattice *simpleLattice_;
86	tim	963	RealType latticeConstant_;
87	chuckv	905	std::string latticeType_;
88			int beginNx_;
89			int beginNy_;
90			int beginNz_;
91			int endNx_;
92			int endNy_;
93			int endNz_;
94
95			};
96			}
97	chuckv	919	#endif /* LATTICE_SHAPEDLATTICE_HPP */