applications/simpleBuilder/BaseLattice.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 APPLICATIONS_SIMPLEBUILDER_BASELATTICE_HPP
#define APPLICATIONS_SIMPLEBUILDER_BASELATTICE_HPP

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

namespace oopse {

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

    //virtual destructor of BaseLattice
    virtual ~BaseLattice() {}

    //get lattice type
    virtual const  std::string getLatticeType() = 0;
    
    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:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 7 months ago) by gezelter
File size:	3335 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	1930	/*
2			* 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			#ifndef APPLICATIONS_SIMPLEBUILDER_BASELATTICE_HPP
43			#define APPLICATIONS_SIMPLEBUILDER_BASELATTICE_HPP
44	tim	1501
45			#include <vector>
46	tim	1681	#include "math/Vector3.hpp"
47	tim	1501
48	gezelter	1930	namespace oopse {
49	tim	1501
50			class BaseLattice{
51			protected:
52			BaseLattice(){
53
54	gezelter	1930	setOrigin(V3Zero);
55	tim	1501	}
56
57			public:
58
59			//virtual destructor of BaseLattice
60			virtual ~BaseLattice() {}
61
62			//get lattice type
63	gezelter	1930	virtual const std::string getLatticeType() = 0;
64	tim	1501
65			int getNumSitesPerCell() {return nCellSites;}
66
67	gezelter	1930	void getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx, int ny, int nz);
68	tim	1501
69	gezelter	1930	std::vector<Vector3d> getLatticePointsOrt() {return cellSitesOrt;}
70	tim	1501
71			//get lattice constant of unit cell
72	gezelter	1930	virtual std::vector<double> getLatticeConstant() =0;
73	tim	1501
74			//set lattice constant of unit cell
75	gezelter	1930	virtual void setLatticeConstant(const std::vector<double>& lc)=0;
76	tim	1501
77			//get origin of unit cell
78			Vector3d getOrigin( ) {return origin;}
79
80			//set origin of unit cell
81			void setOrigin(const Vector3d& newOrigin){
82			this->origin = newOrigin;
83			}
84
85			protected:
86			virtual void update() =0;
87
88			int nCellSites;
89			Vector3d origin;
90	gezelter	1930	std::vector<Vector3d> cellSitesPos;
91			std::vector<Vector3d> cellSitesOrt;
92	tim	1501	Vector3d cellLen;
93			};
94
95
96	gezelter	1930	}
97
98	tim	1501	#endif