applications/nanoparticleBuilder/shapedLatticeSpherical.cpp

/*
 * Copyright (c) 2006 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.
 *
 *
 *  shapedLatticeSpherical.cpp
 *  OOPSE-3.0
 *
 *  Created by Charles F. Vardeman II on 3/15/06.
 *  @author  Charles F. Vardeman II 
 *  @version $Id: shapedLatticeSpherical.cpp,v 1.3 2006-10-17 15:24:29 gezelter Exp $
 *
 */

#include "lattice/shapedLattice.hpp"
#include "shapedLatticeSpherical.hpp"

using namespace std;
namespace oopse {
  
  shapedLatticeSpherical::shapedLatticeSpherical(RealType latticeConstant,
                                                 std::string latticeType, 
                                                 RealType radius) : shapedLattice(latticeConstant, latticeType){
    
    sphereRadius_= radius;
    Vector3d dimension;
    dimension[0]=2.0*radius;
    dimension[1]=2.0*radius;
    dimension[2]=2.0*radius;
    setGridDimension(dimension);
    Vector3d origin;
    origin[0] = latticeConstant / 2.0;
    origin[1] = latticeConstant / 2.0;
    origin[2] = latticeConstant / 2.0;
    setOrigin(origin);
  }
  /**
   * Determines whether a point lies with a sphere at origin 0
   *
   */  
  bool shapedLatticeSpherical::isInterior(Vector3d point){
    bool isIT=false;
    if (point.length() <= sphereRadius_) isIT=true;
    return isIT;
  }
}
Revision:	1074
Committed:	Tue Oct 17 15:24:29 2006 UTC (18 years, 6 months ago) by gezelter
File size:	3264 byte(s)
Log Message:	bugfixing shapedLattice to have crystal origin at one of the occupied lattice sites
#	User	Rev	Content
1	chuckv	911	/*
2			* Copyright (c) 2006 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			* shapedLatticeSpherical.cpp
43			* OOPSE-3.0
44			*
45			* Created by Charles F. Vardeman II on 3/15/06.
46			* @author Charles F. Vardeman II
47	gezelter	1074	* @version $Id: shapedLatticeSpherical.cpp,v 1.3 2006-10-17 15:24:29 gezelter Exp $
48	chuckv	911	*
49			*/
50
51			#include "lattice/shapedLattice.hpp"
52			#include "shapedLatticeSpherical.hpp"
53
54			using namespace std;
55			namespace oopse {
56
57	gezelter	1070	shapedLatticeSpherical::shapedLatticeSpherical(RealType latticeConstant,
58			std::string latticeType,
59			RealType radius) : shapedLattice(latticeConstant, latticeType){
60
61			sphereRadius_= radius;
62			Vector3d dimension;
63			dimension[0]=2.0*radius;
64			dimension[1]=2.0*radius;
65			dimension[2]=2.0*radius;
66			setGridDimension(dimension);
67	gezelter	1074	Vector3d origin;
68			origin[0] = latticeConstant / 2.0;
69			origin[1] = latticeConstant / 2.0;
70			origin[2] = latticeConstant / 2.0;
71			setOrigin(origin);
72	gezelter	1070	}
73			/**
74			* Determines whether a point lies with a sphere at origin 0
75			*
76			*/
77			bool shapedLatticeSpherical::isInterior(Vector3d point){
78			bool isIT=false;
79			if (point.length() <= sphereRadius_) isIT=true;
80			return isIT;
81			}
82	chuckv	911	}