src/lattice/Lattice.hpp

/*
 * Copyright (c) 2005 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).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef LATTICE_BASELATTICE_HPP
#define LATTICE_BASELATTICE_HPP

#include <vector>
#include "math/Vector3.hpp"

namespace OpenMD {

  class Lattice{
  protected:
    Lattice(){
      
      setOrigin(V3Zero);
    }
    
  public:

    //virtual destructor of Lattice
    virtual ~Lattice() {}
    
    int getNumSitesPerCell() {return nCellSites;}

    void getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx, int ny, int nz);

    std::vector<Vector3d> getLatticePointsOrt() {return cellSitesOrt;}
    
    //get lattice constant of unit cell
    virtual  std::vector<RealType> getLatticeConstant() =0;

    //set lattice constant of unit cell
    virtual void setLatticeConstant(const  std::vector<RealType>& lc)=0;

    //get origin of unit cell
    Vector3d getOrigin( ) {return origin;} 

    //set origin of unit cell
    void setOrigin(const Vector3d& newOrigin){
      this->origin = newOrigin;
    }

  protected:
    virtual void update() =0;
    
    int nCellSites;
    Vector3d origin;    
    std::vector<Vector3d> cellSitesPos;
    std::vector<Vector3d> cellSitesOrt;
    Vector3d cellLen;
  };


}

#endif
Revision:	1782
Committed:	Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
File size:	3316 byte(s)
Log Message:	MERGE OpenMD development branch 1465:1781 into trunk
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	482	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	482	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	482	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
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	gezelter	1390	*
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, 24107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	482	*/
42
43	tim	485	#ifndef LATTICE_BASELATTICE_HPP
44			#define LATTICE_BASELATTICE_HPP
45
46	gezelter	482	#include <vector>
47	tim	485	#include "math/Vector3.hpp"
48	gezelter	482
49	gezelter	1390	namespace OpenMD {
50	gezelter	482
51	gezelter	507	class Lattice{
52	gezelter	482	protected:
53	tim	485	Lattice(){
54
55			setOrigin(V3Zero);
56			}
57
58	gezelter	482	public:
59	tim	485
60			//virtual destructor of Lattice
61			virtual ~Lattice() {}
62
63			int getNumSitesPerCell() {return nCellSites;}
64
65			void getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx, int ny, int nz);
66
67	gezelter	507	std::vector<Vector3d> getLatticePointsOrt() {return cellSitesOrt;}
68	tim	485
69	gezelter	482	//get lattice constant of unit cell
70	tim	963	virtual std::vector<RealType> getLatticeConstant() =0;
71	gezelter	482
72			//set lattice constant of unit cell
73	tim	963	virtual void setLatticeConstant(const std::vector<RealType>& lc)=0;
74	gezelter	482
75	tim	485	//get origin of unit cell
76			Vector3d getOrigin( ) {return origin;}
77	gezelter	482
78	tim	485	//set origin of unit cell
79			void setOrigin(const Vector3d& newOrigin){
80			this->origin = newOrigin;
81			}
82
83			protected:
84			virtual void update() =0;
85	gezelter	482
86	tim	485	int nCellSites;
87			Vector3d origin;
88	gezelter	507	std::vector<Vector3d> cellSitesPos;
89			std::vector<Vector3d> cellSitesOrt;
90	tim	485	Vector3d cellLen;
91	gezelter	507	};
92	gezelter	482
93	tim	485
94	gezelter	482	}
95	tim	485
96	gezelter	482	#endif