trunk/nanorodBuilder/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 APPLICATIONS_SIMPLEBUILDER_LATTICE_HPP
#define APPLICATIONS_SIMPLEBUILDER_LATTICE_HPP
#include "applications/simpleBuilder/BaseLattice.hpp"
#include <string>
#include <vector>

namespace oopse {

const  std::string FCCLatticeType = "FCC";
const  std::string BCCLatticeType = "BCC";
const  std::string HCPCLatticeType = "HCP";
const  std::string OrthorhombicLatticeType = "ORTHORHOMBIC";


class CubicLattice : public BaseLattice{
  protected:
    CubicLattice();
  public:
    //get lattice constant of unit cell
    virtual  std::vector<double> getLatticeConstant();

    //set lattice constant of unit cell
    virtual void setLatticeConstant(const  std::vector<double>& lc);
  protected:
    double latticeParam;
};


class FCCLattice : public CubicLattice{
  public:
    FCCLattice();
    virtual const  std::string getLatticeType() {return FCCLatticeType;}    
    virtual void update();
    
};

}
#endif
Revision:	2148
Committed:	Wed Apr 6 16:34:09 2005 UTC (19 years, 2 months ago) by chuckv
File size:	2996 byte(s)
Log Message:	Initial import of nanorod builder.
#	User	Rev	Content
1	chuckv	2148	/*
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_LATTICE_HPP
43			#define APPLICATIONS_SIMPLEBUILDER_LATTICE_HPP
44			#include "applications/simpleBuilder/BaseLattice.hpp"
45			#include <string>
46			#include <vector>
47
48			namespace oopse {
49
50			const std::string FCCLatticeType = "FCC";
51			const std::string BCCLatticeType = "BCC";
52			const std::string HCPCLatticeType = "HCP";
53			const std::string OrthorhombicLatticeType = "ORTHORHOMBIC";
54
55
56			class CubicLattice : public BaseLattice{
57			protected:
58			CubicLattice();
59			public:
60			//get lattice constant of unit cell
61			virtual std::vector<double> getLatticeConstant();
62
63			//set lattice constant of unit cell
64			virtual void setLatticeConstant(const std::vector<double>& lc);
65			protected:
66			double latticeParam;
67			};
68
69
70			class FCCLattice : public CubicLattice{
71			public:
72			FCCLattice();
73			virtual const std::string getLatticeType() {return FCCLatticeType;}
74			virtual void update();
75
76			};
77
78			}
79			#endif