trunk/nanorodBuilder/Lattice.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 "applications/simpleBuilder/Lattice.hpp"
#include "applications/simpleBuilder/LatticeFactory.hpp"
#include "applications/simpleBuilder/LatticeCreator.hpp"

namespace oopse {

static LatticeCreator<FCCLattice> *FCCLatticeCreator = new LatticeCreator<FCCLattice>(FCCLatticeType);

CubicLattice::CubicLattice(){
  latticeParam = 1.0;
  
  cellLen[0] = latticeParam;
  cellLen[1] = latticeParam;
  cellLen[2] = latticeParam;
  
}

 std::vector<double> CubicLattice::getLatticeConstant(){
   std::vector<double> lc;
  
  lc.push_back(cellLen.x());
  return lc;
}

void CubicLattice::setLatticeConstant(const  std::vector<double>& lc){
  
  if(lc.size() < 1){
    std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector  is 0" << std::endl;
    exit(1);
  }
  else if (lc.size() > 1){
    std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector  is " << lc.size() << std::endl;
  }
  
  latticeParam = lc[0];
  
  cellLen[0] = latticeParam;
  cellLen[1] = latticeParam;
  cellLen[2] = latticeParam;
  
  update();
}

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:	2148
Committed:	Wed Apr 6 16:34:09 2005 UTC (19 years, 2 months ago) by chuckv
File size:	4407 byte(s)
Log Message:	Initial import of nanorod builder.
#	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. 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 "applications/simpleBuilder/Lattice.hpp"
43	#include "applications/simpleBuilder/LatticeFactory.hpp"
44	#include "applications/simpleBuilder/LatticeCreator.hpp"
45
46	namespace oopse {
47
48	static LatticeCreator<FCCLattice> *FCCLatticeCreator = new LatticeCreator<FCCLattice>(FCCLatticeType);
49
50	CubicLattice::CubicLattice(){
51	latticeParam = 1.0;
52
53	cellLen[0] = latticeParam;
54	cellLen[1] = latticeParam;
55	cellLen[2] = latticeParam;
56
57	}
58
59	std::vector<double> CubicLattice::getLatticeConstant(){
60	std::vector<double> lc;
61
62	lc.push_back(cellLen.x());
63	return lc;
64	}
65
66	void CubicLattice::setLatticeConstant(const std::vector<double>& lc){
67
68	if(lc.size() < 1){
69	std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector is 0" << std::endl;
70	exit(1);
71	}
72	else if (lc.size() > 1){
73	std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector is " << lc.size() << std::endl;
74	}
75
76	latticeParam = lc[0];
77
78	cellLen[0] = latticeParam;
79	cellLen[1] = latticeParam;
80	cellLen[2] = latticeParam;
81
82	update();
83	}
84
85	FCCLattice::FCCLattice() : CubicLattice(){
86	nCellSites = 4;
87	cellSitesPos.resize(nCellSites);
88	cellSitesOrt.resize(nCellSites);
89	update();
90
91	}
92
93	void FCCLattice::update(){
94
95	double cellLenOver2;
96	double oneOverRoot3;
97
98	cellLenOver2 = 0.5 * latticeParam;
99	oneOverRoot3 = 1.0 / sqrt(3.0);
100
101	// Molecule 1
102	cellSitesPos[0][0] = 0.0;
103	cellSitesPos[0][1] = 0.0;
104	cellSitesPos[0][2] = 0.0;
105
106	cellSitesOrt[0][0] = oneOverRoot3;
107	cellSitesOrt[0][1] = oneOverRoot3;
108	cellSitesOrt[0][2] = oneOverRoot3;
109
110	// Molecule 2
111	cellSitesPos[1][0] = 0.0;
112	cellSitesPos[1][1] = cellLenOver2;
113	cellSitesPos[1][2] = cellLenOver2;
114
115	cellSitesOrt[1][0] = -oneOverRoot3;
116	cellSitesOrt[1][1] = oneOverRoot3;
117	cellSitesOrt[1][2] = -oneOverRoot3;
118
119	// Molecule 3
120	cellSitesPos[2][0] = cellLenOver2;
121	cellSitesPos[2][1] = cellLenOver2;
122	cellSitesPos[2][2] = 0.0;
123
124	cellSitesOrt[2][0] = oneOverRoot3;
125	cellSitesOrt[2][1] = -oneOverRoot3;
126	cellSitesOrt[2][2] = -oneOverRoot3;
127
128	// Molecule 4
129
130	cellSitesPos[3][0] = cellLenOver2;
131	cellSitesPos[3][1] = 0.0;
132	cellSitesPos[3][2] = cellLenOver2;
133
134	cellSitesOrt[3][0] = -oneOverRoot3;
135	cellSitesOrt[3][1] = oneOverRoot3;
136	cellSitesOrt[3][2] = oneOverRoot3;
137	}
138
139	}