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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4]  Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 *
 *  sphericalLattice.hpp
 *
 *  Created by Charles F. Vardeman II on 17 Feb 2006.
 *  Edited by Kelsey M. Stocker on 23 Feb 2012.
 *  @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:	1701
Committed:	Thu Apr 5 19:37:58 2012 UTC (13 years ago) by kstocke1
File size:	3508 byte(s)
Log Message:	Added files for fcc and pentagonal nanorod builders. Updated runMe in samples/builders to include nanorod builders.
#	Content
1	/* 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	* 1. Redistributions of source code must retain the above copyright
9	* notice, this list of conditions and the following disclaimer.
10	*
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.
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	* 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 $Id$
47	*
48	*/
49
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 OpenMD{
59
60	/**
61	* Returns a vector of vector3 position on a lattice truncated
62	*
63	*/
64
65	class shapedLattice{
66	public:
67	shapedLattice(RealType latticeConstant, std::string latticeType);
68	virtual ~shapedLattice(){};
69	/**
70	* setGridDimension:
71	*
72	*/
73	void setGridDimension(Vector3d dimension);
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	bool sitesComputed_;
84	std::vector<Vector3d> sites_;
85	std::vector<Vector3d> orientations_;
86	Lattice *simpleLattice_;
87	RealType latticeConstant_;
88	std::string latticeType_;
89	int beginNx_;
90	int beginNy_;
91	int beginNz_;
92	int endNx_;
93	int endNy_;
94	int endNz_;
95
96	};
97	}
98	#endif /* LATTICE_SHAPEDLATTICE_HPP */