applications/nanoparticleBuilder/sphericalNanoparticle.hpp

/*
 *  sphericalNanoparticle.h
 *  OOPSE-2.0
 *
 *  Created by Charles F. Vardeman II on 9/28/05.
 *
 * 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_NANOPARTICLEBUILDER_SHPERICALNANOPARTICLE_HPP
#define APPLICATIONS_NANOPARTICLEBUILDER_SHPERICALNANOPARTICLE_HPP

#include <string>

namespace oopse {
   
  class sphericalNanoparticle{
    
    
  public:
    
    sphericalNanoparticle(double radius, double latticeCnst);
    ~sphericalNanoparticle(){};
    
    int getNParticleSites(Lattice &simpleLat);
    int getNVacancy(void);
    
  protected:
       
      
    double particleRadius_;
    double particleDiameter_;
    int nx_;
    int ny_;
    int nz_;
    double latticeConstant_;
    int nVacancy_;
    
    
  };
} //namespace oopse
#endif //APPLICATIONS_NANOPARTICLEBUILDER_SHPERICALNANOPARTICLE_HPP

Revision:	2574
Committed:	Thu Jan 19 22:54:23 2006 UTC (18 years, 5 months ago) by chuckv
File size:	2859 byte(s)
Log Message:	Changes to nanoparticle builder
#	User	Rev	Content
1	chuckv	2352	/*
2			* sphericalNanoparticle.h
3			* OOPSE-2.0
4			*
5			* Created by Charles F. Vardeman II on 9/28/05.
6			*
7			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
8			*
9			* The University of Notre Dame grants you ("Licensee") a
10			* non-exclusive, royalty free, license to use, modify and
11			* redistribute this software in source and binary code form, provided
12			* that the following conditions are met:
13			*
14			* 1. Acknowledgement of the program authors must be made in any
15			* publication of scientific results based in part on use of the
16			* program. An acceptable form of acknowledgement is citation of
17			* the article in which the program was described (Matthew
18			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
19			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
20			* Parallel Simulation Engine for Molecular Dynamics,"
21			* J. Comput. Chem. 26, pp. 252-271 (2005))
22			*
23			* 2. Redistributions of source code must retain the above copyright
24			* notice, this list of conditions and the following disclaimer.
25			*
26			* 3. Redistributions in binary form must reproduce the above copyright
27			* notice, this list of conditions and the following disclaimer in the
28			* documentation and/or other materials provided with the
29			* distribution.
30			*
31			* This software is provided "AS IS," without a warranty of any
32			* kind. All express or implied conditions, representations and
33			* warranties, including any implied warranty of merchantability,
34			* fitness for a particular purpose or non-infringement, are hereby
35			* excluded. The University of Notre Dame and its licensors shall not
36			* be liable for any damages suffered by licensee as a result of
37			* using, modifying or distributing the software or its
38			* derivatives. In no event will the University of Notre Dame or its
39			* licensors be liable for any lost revenue, profit or data, or for
40			* direct, indirect, special, consequential, incidental or punitive
41			* damages, however caused and regardless of the theory of liability,
42			* arising out of the use of or inability to use software, even if the
43			* University of Notre Dame has been advised of the possibility of
44			* such damages.
45			*/
46			#ifndef APPLICATIONS_NANOPARTICLEBUILDER_SHPERICALNANOPARTICLE_HPP
47			#define APPLICATIONS_NANOPARTICLEBUILDER_SHPERICALNANOPARTICLE_HPP
48
49			#include <string>
50
51			namespace oopse {
52
53			class sphericalNanoparticle{
54
55
56	chuckv	2574	public:
57	chuckv	2352
58	chuckv	2574	sphericalNanoparticle(double radius, double latticeCnst);
59	chuckv	2352	~sphericalNanoparticle(){};
60
61			int getNParticleSites(Lattice &simpleLat);
62			int getNVacancy(void);
63
64	chuckv	2574	protected:
65	chuckv	2352
66
67			double particleRadius_;
68			double particleDiameter_;
69			int nx_;
70			int ny_;
71			int nz_;
72	chuckv	2574	double latticeConstant_;
73	chuckv	2352	int nVacancy_;
74
75
76			};
77			} //namespace oopse
78			#endif //APPLICATIONS_NANOPARTICLEBUILDER_SHPERICALNANOPARTICLE_HPP
79