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Comparing trunk/OOPSE-2.0/src/applications/simpleBuilder/Lattice.cpp (file contents):
Revision 1501 by tim, Tue Sep 28 23:24:25 2004 UTC vs.
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC

# Line 1 | Line 1
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);
6 – //static LatticeCreator<FCCLattice> *BCCLatticeCreator = new LatticeCreator<FCCLattice>(BCCLatticeType);
7 – //static LatticeCreator<FCCLattice> *HCPLatticeCreator = new LatticeCreator<FCCLattice>(HCPCLatticeType);
8 – //static LatticeCreator<FCCLattice> *OrthorhombicLattice = new LatticeCreator<FCCLattice>(OrthorhombicLatticeType);
49  
50   CubicLattice::CubicLattice(){
51    latticeParam = 1.0;
52    
53 <  cellLen.x = latticeParam;
54 <  cellLen.y = latticeParam;
55 <  cellLen.z = latticeParam;
53 >  cellLen[0] = latticeParam;
54 >  cellLen[1] = latticeParam;
55 >  cellLen[2] = latticeParam;
56    
57   }
58  
59 < vector<double> CubicLattice::getLatticeConstant(){
60 <  vector<double> lc;
59 > std::vector<double> CubicLattice::getLatticeConstant(){
60 >   std::vector<double> lc;
61    
62 <  lc.push_back(cellLen.x);
62 >  lc.push_back(cellLen.x());
63    return lc;
64   }
65  
66 < void CubicLattice::setLatticeConstant(const vector<double>& lc){
66 > void CubicLattice::setLatticeConstant(const  std::vector<double>& lc){
67    
68    if(lc.size() < 1){
69 <    cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector  is 0" << endl;
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 <    cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector  is " << lc.size() << endl;
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.x = latticeParam;
79 <  cellLen.y = latticeParam;
80 <  cellLen.z = latticeParam;
78 >  cellLen[0] = latticeParam;
79 >  cellLen[1] = latticeParam;
80 >  cellLen[2] = latticeParam;
81    
82    update();
83   }
# Line 59 | Line 99 | void FCCLattice::update(){
99    oneOverRoot3 = 1.0 / sqrt(3.0);
100  
101    // Molecule 1
102 <  cellSitesPos[0].x = 0.0;
103 <  cellSitesPos[0].y = 0.0;
104 <  cellSitesPos[0].z = 0.0;
102 >  cellSitesPos[0][0] = 0.0;
103 >  cellSitesPos[0][1] = 0.0;
104 >  cellSitesPos[0][2] = 0.0;
105    
106 <   cellSitesOrt[0].x = oneOverRoot3;
107 <   cellSitesOrt[0].y = oneOverRoot3;
108 <   cellSitesOrt[0].z = oneOverRoot3;
106 >   cellSitesOrt[0][0] = oneOverRoot3;
107 >   cellSitesOrt[0][1] = oneOverRoot3;
108 >   cellSitesOrt[0][2] = oneOverRoot3;
109  
110    // Molecule 2  
111 <  cellSitesPos[1].x   = 0.0;
112 <  cellSitesPos[1].y   = cellLenOver2;
113 <  cellSitesPos[1].z   = cellLenOver2;
111 >  cellSitesPos[1][0]   = 0.0;
112 >  cellSitesPos[1][1]   = cellLenOver2;
113 >  cellSitesPos[1][2]   = cellLenOver2;
114  
115 <  cellSitesOrt[1].x = -oneOverRoot3;
116 <  cellSitesOrt[1].y = oneOverRoot3;
117 <  cellSitesOrt[1].z = -oneOverRoot3;
115 >  cellSitesOrt[1][0] = -oneOverRoot3;
116 >  cellSitesOrt[1][1] = oneOverRoot3;
117 >  cellSitesOrt[1][2] = -oneOverRoot3;
118    
119    // Molecule 3
120 <  cellSitesPos[2].x   = cellLenOver2;
121 <  cellSitesPos[2].y   = cellLenOver2;
122 <  cellSitesPos[2].z   = 0.0;
120 >  cellSitesPos[2][0]   = cellLenOver2;
121 >  cellSitesPos[2][1]   = cellLenOver2;
122 >  cellSitesPos[2][2]   = 0.0;
123  
124 <  cellSitesOrt[2].x = oneOverRoot3;
125 <  cellSitesOrt[2].y = -oneOverRoot3;
126 <  cellSitesOrt[2].z = -oneOverRoot3;
124 >  cellSitesOrt[2][0] = oneOverRoot3;
125 >  cellSitesOrt[2][1] = -oneOverRoot3;
126 >  cellSitesOrt[2][2] = -oneOverRoot3;
127  
128    // Molecule 4
129  
130 <  cellSitesPos[3].x   = cellLenOver2;
131 <  cellSitesPos[3].y   = 0.0;
132 <  cellSitesPos[3].z   = cellLenOver2;
130 >  cellSitesPos[3][0]   = cellLenOver2;
131 >  cellSitesPos[3][1]   = 0.0;
132 >  cellSitesPos[3][2]   = cellLenOver2;
133  
134 <  cellSitesOrt[3].x = -oneOverRoot3;
135 <  cellSitesOrt[3].y = oneOverRoot3;
136 <  cellSitesOrt[3].z = oneOverRoot3;
134 >  cellSitesOrt[3][0] = -oneOverRoot3;
135 >  cellSitesOrt[3][1] = oneOverRoot3;
136 >  cellSitesOrt[3][2] = oneOverRoot3;
137   }
138  
139 + }

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