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, 3 months ago) by chuckv
File size:	3648 byte(s)
Log Message:	Adding support for generic geometry to nanorodbuilder.
#	User	Rev	Content
1	chuckv	2219	/*
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