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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "lattice/FCCLattice.hpp"

namespace OpenMD {

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

  }

  void FCCLattice::update(){

    RealType cellLenOver2;
    RealType 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:	1782
Committed:	Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
File size:	3560 byte(s)
Log Message:	MERGE OpenMD development branch 1465:1781 into trunk
#	Content
1	/*
2	* 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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* notice, this list of conditions and the following disclaimer in the
14	* documentation and/or other materials provided with the
15	* distribution.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
28	* arising out of the use of or inability to use software, even if the
29	* University of Notre Dame has been advised of the possibility of
30	* such damages.
31	*
32	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33	* research, please cite the appropriate papers when you publish your
34	* work. Good starting points are:
35	*
36	* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	#include "lattice/FCCLattice.hpp"
44
45	namespace OpenMD {
46
47	FCCLattice::FCCLattice() : CubicLattice(){
48	nCellSites = 4;
49	cellSitesPos.resize(nCellSites);
50	cellSitesOrt.resize(nCellSites);
51	update();
52
53	}
54
55	void FCCLattice::update(){
56
57	RealType cellLenOver2;
58	RealType oneOverRoot3;
59
60	cellLenOver2 = 0.5 * latticeParam;
61	oneOverRoot3 = 1.0 / sqrt(3.0);
62
63	// Molecule 1
64	cellSitesPos[0][0] = 0.0;
65	cellSitesPos[0][1] = 0.0;
66	cellSitesPos[0][2] = 0.0;
67
68	cellSitesOrt[0][0] = oneOverRoot3;
69	cellSitesOrt[0][1] = oneOverRoot3;
70	cellSitesOrt[0][2] = oneOverRoot3;
71
72	// Molecule 2
73	cellSitesPos[1][0] = 0.0;
74	cellSitesPos[1][1] = cellLenOver2;
75	cellSitesPos[1][2] = cellLenOver2;
76
77	cellSitesOrt[1][0] = -oneOverRoot3;
78	cellSitesOrt[1][1] = oneOverRoot3;
79	cellSitesOrt[1][2] = -oneOverRoot3;
80
81	// Molecule 3
82	cellSitesPos[2][0] = cellLenOver2;
83	cellSitesPos[2][1] = cellLenOver2;
84	cellSitesPos[2][2] = 0.0;
85
86	cellSitesOrt[2][0] = oneOverRoot3;
87	cellSitesOrt[2][1] = -oneOverRoot3;
88	cellSitesOrt[2][2] = -oneOverRoot3;
89
90	// Molecule 4
91
92	cellSitesPos[3][0] = cellLenOver2;
93	cellSitesPos[3][1] = 0.0;
94	cellSitesPos[3][2] = cellLenOver2;
95
96	cellSitesOrt[3][0] = -oneOverRoot3;
97	cellSitesOrt[3][1] = oneOverRoot3;
98	cellSitesOrt[3][2] = oneOverRoot3;
99	}
100
101	}
102