applications/nanoRodBuilder/Geometry.hpp

/*
 *  Geometry.hpp
 *  OOPSE-2.0
 *
 *  Created by Charles F. Vardeman II on 5/3/05.
 *
 * 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 LATTICE_BASELATTICE_HPP
#define LATTICE_BASELATTICE_HPP
 
#include <vector>
#include "math/Vector3.hpp"
 
 namespace oopse {
    
    class Geometry{
protected:
       Geometry(){
          
          setOrigin(V3Zero);
       }
       
public:
       
       //virtual destructor of Lattice
       virtual ~Geometry() {}
       
       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;
       }
       
       // Test if point is inside geometry
       bool isInside(double x, double y, double z);
       // Dump geometry to a file
       void dumpGeometry(const std::string& geomFileName);

       
protected:
          virtual void update() =0;
       
       int nCellSites;
       Vector3d origin;    
       std::vector<Vector3d> cellSitesPos;
       std::vector<Vector3d> cellSitesOrt;
       Vector3d cellLen;
    };
    
    
 }
 
#endif
 
Revision:	2219
Committed:	Tue May 3 22:55:29 2005 UTC (19 years, 2 months ago) by chuckv
File size:	3648 byte(s)
Log Message:	Adding support for generic geometry to nanorodbuilder.
#	Content
1	/*
2	* Geometry.hpp
3	* OOPSE-2.0
4	*
5	* Created by Charles F. Vardeman II on 5/3/05.
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
47	#ifndef LATTICE_BASELATTICE_HPP
48	#define LATTICE_BASELATTICE_HPP
49
50	#include <vector>
51	#include "math/Vector3.hpp"
52
53	namespace oopse {
54
55	class Geometry{
56	protected:
57	Geometry(){
58
59	setOrigin(V3Zero);
60	}
61
62	public:
63
64	//virtual destructor of Lattice
65	virtual ~Geometry() {}
66
67	int getNumSitesPerCell() {return nCellSites;}
68
69	void getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx, int ny, int nz);
70
71	std::vector<Vector3d> getLatticePointsOrt() {return cellSitesOrt;}
72
73	//get lattice constant of unit cell
74	virtual std::vector<double> getLatticeConstant() =0;
75
76	//set lattice constant of unit cell
77	virtual void setLatticeConstant(const std::vector<double>& lc)=0;
78
79	//get origin of unit cell
80	Vector3d getOrigin( ) {return origin;}
81
82	//set origin of unit cell
83	void setOrigin(const Vector3d& newOrigin){
84	this->origin = newOrigin;
85	}
86
87	// Test if point is inside geometry
88	bool isInside(double x, double y, double z);
89	// Dump geometry to a file
90	void dumpGeometry(const std::string& geomFileName);
91
92
93	protected:
94	virtual void update() =0;
95
96	int nCellSites;
97	Vector3d origin;
98	std::vector<Vector3d> cellSitesPos;
99	std::vector<Vector3d> cellSitesOrt;
100	Vector3d cellLen;
101	};
102
103
104	}
105
106	#endif
107