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, int latticeCnst);
    ~sphericalNanoparticle(){};
    
    int getNParticleSites(Lattice &simpleLat);
    int getNParticleSites(Lattice &simpleLat,int nComponents,double &shellRadius,int &numSites);
    int getNVacancy(void);
    
private:
       
      
    double particleRadius_;
    double particleDiameter_;
    int nx_;
    int ny_;
    int nz_;
    int latticeConstant_;
    int nVacancy_;
    
    
  };
} //namespace oopse
#endif //APPLICATIONS_NANOPARTICLEBUILDER_SHPERICALNANOPARTICLE_HPP

Revision:	2352
Committed:	Tue Oct 11 21:57:22 2005 UTC (18 years, 8 months ago) by chuckv
File size:	2944 byte(s)
Log Message:	Added code for nanoparticle builder to cvs.
#	Content
1	/*
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	public:
57
58	sphericalNanoparticle(double radius, int latticeCnst);
59	~sphericalNanoparticle(){};
60
61	int getNParticleSites(Lattice &simpleLat);
62	int getNParticleSites(Lattice &simpleLat,int nComponents,double &shellRadius,int &numSites);
63	int getNVacancy(void);
64
65	private:
66
67
68	double particleRadius_;
69	double particleDiameter_;
70	int nx_;
71	int ny_;
72	int nz_;
73	int latticeConstant_;
74	int nVacancy_;
75
76
77	};
78	} //namespace oopse
79	#endif //APPLICATIONS_NANOPARTICLEBUILDER_SHPERICALNANOPARTICLE_HPP
80