src/lattice/FCCLattice.cpp

/*
 * 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.
 */
 
#include "lattice/FCCLattice.hpp"

namespace oopse {

  FCCLattice::FCCLattice() : CubicLattice(){
    nCellSites = 4;
    cellSitesPos.resize(nCellSites);
    cellSitesOrt.resize(nCellSites);
    update();

  }

  void FCCLattice::update(){

    double cellLenOver2;
    double oneOverRoot3;

    cellLenOver2  = 0.5 * latticeParam;
    oneOverRoot3 = 1.0 / sqrt(3.0);

    // Molecule 1
    cellSitesPos[0][0] = 0.0; 
    cellSitesPos[0][1] = 0.0;
    cellSitesPos[0][2] = 0.0;
  
    cellSitesOrt[0][0] = oneOverRoot3;
    cellSitesOrt[0][1] = oneOverRoot3;
    cellSitesOrt[0][2] = oneOverRoot3;

    // Molecule 2  
    cellSitesPos[1][0]   = 0.0;
    cellSitesPos[1][1]   = cellLenOver2;
    cellSitesPos[1][2]   = cellLenOver2;

    cellSitesOrt[1][0] = -oneOverRoot3;
    cellSitesOrt[1][1] = oneOverRoot3;
    cellSitesOrt[1][2] = -oneOverRoot3;
   
    // Molecule 3
    cellSitesPos[2][0]   = cellLenOver2;
    cellSitesPos[2][1]   = cellLenOver2;
    cellSitesPos[2][2]   = 0.0;

    cellSitesOrt[2][0] = oneOverRoot3;
    cellSitesOrt[2][1] = -oneOverRoot3;
    cellSitesOrt[2][2] = -oneOverRoot3;

    // Molecule 4

    cellSitesPos[3][0]   = cellLenOver2;
    cellSitesPos[3][1]   = 0.0;
    cellSitesPos[3][2]   = cellLenOver2;

    cellSitesOrt[3][0] = -oneOverRoot3;
    cellSitesOrt[3][1] = oneOverRoot3;
    cellSitesOrt[3][2] = oneOverRoot3;
  }

}

Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	3448 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	User	Rev	Content
1	gezelter	2204	/*
2	tim	2182	* Copyright (c) 2005 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			#include "lattice/FCCLattice.hpp"
43
44			namespace oopse {
45
46	gezelter	2204	FCCLattice::FCCLattice() : CubicLattice(){
47			nCellSites = 4;
48			cellSitesPos.resize(nCellSites);
49			cellSitesOrt.resize(nCellSites);
50			update();
51	tim	2182
52	gezelter	2204	}
53	tim	2182
54	gezelter	2204	void FCCLattice::update(){
55	tim	2182
56	gezelter	2204	double cellLenOver2;
57			double oneOverRoot3;
58	tim	2182
59	gezelter	2204	cellLenOver2 = 0.5 * latticeParam;
60			oneOverRoot3 = 1.0 / sqrt(3.0);
61	tim	2182
62	gezelter	2204	// Molecule 1
63			cellSitesPos[0][0] = 0.0;
64			cellSitesPos[0][1] = 0.0;
65			cellSitesPos[0][2] = 0.0;
66	tim	2182
67	gezelter	2204	cellSitesOrt[0][0] = oneOverRoot3;
68			cellSitesOrt[0][1] = oneOverRoot3;
69			cellSitesOrt[0][2] = oneOverRoot3;
70	tim	2182
71	gezelter	2204	// Molecule 2
72			cellSitesPos[1][0] = 0.0;
73			cellSitesPos[1][1] = cellLenOver2;
74			cellSitesPos[1][2] = cellLenOver2;
75	tim	2182
76	gezelter	2204	cellSitesOrt[1][0] = -oneOverRoot3;
77			cellSitesOrt[1][1] = oneOverRoot3;
78			cellSitesOrt[1][2] = -oneOverRoot3;
79	tim	2182
80	gezelter	2204	// Molecule 3
81			cellSitesPos[2][0] = cellLenOver2;
82			cellSitesPos[2][1] = cellLenOver2;
83			cellSitesPos[2][2] = 0.0;
84	tim	2182
85	gezelter	2204	cellSitesOrt[2][0] = oneOverRoot3;
86			cellSitesOrt[2][1] = -oneOverRoot3;
87			cellSitesOrt[2][2] = -oneOverRoot3;
88	tim	2182
89	gezelter	2204	// Molecule 4
90	tim	2182
91	gezelter	2204	cellSitesPos[3][0] = cellLenOver2;
92			cellSitesPos[3][1] = 0.0;
93			cellSitesPos[3][2] = cellLenOver2;
94	tim	2182
95	gezelter	2204	cellSitesOrt[3][0] = -oneOverRoot3;
96			cellSitesOrt[3][1] = oneOverRoot3;
97			cellSitesOrt[3][2] = oneOverRoot3;
98			}
99	tim	2182
100			}
101