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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#ifndef LATTICE_BASELATTICE_HPP
#define LATTICE_BASELATTICE_HPP

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

namespace oopse {

  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<double> getLatticeConstant() =0;

    //set lattice constant of unit cell
    virtual void setLatticeConstant(const  std::vector<double>& 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:	507
Committed:	Fri Apr 15 22:04:00 2005 UTC (20 years, 6 months ago) by gezelter
File size:	3204 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	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			* 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
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42	tim	485	#ifndef LATTICE_BASELATTICE_HPP
43			#define LATTICE_BASELATTICE_HPP
44
45	gezelter	482	#include <vector>
46	tim	485	#include "math/Vector3.hpp"
47	gezelter	482
48			namespace oopse {
49
50	gezelter	507	class Lattice{
51	gezelter	482	protected:
52	tim	485	Lattice(){
53
54			setOrigin(V3Zero);
55			}
56
57	gezelter	482	public:
58	tim	485
59			//virtual destructor of Lattice
60			virtual ~Lattice() {}
61
62			int getNumSitesPerCell() {return nCellSites;}
63
64			void getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx, int ny, int nz);
65
66	gezelter	507	std::vector<Vector3d> getLatticePointsOrt() {return cellSitesOrt;}
67	tim	485
68	gezelter	482	//get lattice constant of unit cell
69	tim	485	virtual std::vector<double> getLatticeConstant() =0;
70	gezelter	482
71			//set lattice constant of unit cell
72	tim	485	virtual void setLatticeConstant(const std::vector<double>& lc)=0;
73	gezelter	482
74	tim	485	//get origin of unit cell
75			Vector3d getOrigin( ) {return origin;}
76	gezelter	482
77	tim	485	//set origin of unit cell
78			void setOrigin(const Vector3d& newOrigin){
79			this->origin = newOrigin;
80			}
81
82			protected:
83			virtual void update() =0;
84	gezelter	482
85	tim	485	int nCellSites;
86			Vector3d origin;
87	gezelter	507	std::vector<Vector3d> cellSitesPos;
88			std::vector<Vector3d> cellSitesOrt;
89	tim	485	Vector3d cellLen;
90	gezelter	507	};
91	gezelter	482
92	tim	485
93	gezelter	482	}
94	tim	485
95	gezelter	482	#endif