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root/group/trunk/OOPSE-4/src/hydrodynamics/HydroProp.cpp
Revision: 2787
Committed: Mon Jun 5 18:24:45 2006 UTC (18 years, 1 month ago) by gezelter
File size: 5162 byte(s)
Log Message:
Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).

Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).

File Contents

# 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 "hydrodynamics/HydroProp.hpp"
43 #include "utils/StringTokenizer.hpp"
44 #include "math/CholeskyDecomposition.hpp"
45
46 namespace oopse {
47
48 HydroProp::HydroProp(){
49 hasCOR = false;
50 hasXi = false;
51 }
52
53 HydroProp::HydroProp(Vector3d cor, Mat6x6d Xi, Mat6x6d D) : cor_(cor), Xi_(Xi), D_(D){
54 hasCOR = true;
55 hasXi = true;
56 }
57
58 HydroProp::HydroProp(const std::string frictionLine) {
59
60 StringTokenizer tokenizer(frictionLine);
61 if (tokenizer.countTokens() >= 40) {
62 name_ = tokenizer.nextToken();
63 cor_[0] = tokenizer.nextTokenAsDouble();
64 cor_[1] = tokenizer.nextTokenAsDouble();
65 cor_[2] = tokenizer.nextTokenAsDouble();
66
67 Xitt_(0,0) = tokenizer.nextTokenAsDouble();
68 Xitt_(0,1) = tokenizer.nextTokenAsDouble();
69 Xitt_(0,2) = tokenizer.nextTokenAsDouble();
70 Xitt_(1,0) = tokenizer.nextTokenAsDouble();
71 Xitt_(1,1) = tokenizer.nextTokenAsDouble();
72 Xitt_(1,2) = tokenizer.nextTokenAsDouble();
73 Xitt_(2,0) = tokenizer.nextTokenAsDouble();
74 Xitt_(2,1) = tokenizer.nextTokenAsDouble();
75 Xitt_(2,2) = tokenizer.nextTokenAsDouble();
76
77 Xirt_(0,0) = tokenizer.nextTokenAsDouble();
78 Xirt_(0,1) = tokenizer.nextTokenAsDouble();
79 Xirt_(0,2) = tokenizer.nextTokenAsDouble();
80 Xirt_(1,0) = tokenizer.nextTokenAsDouble();
81 Xirt_(1,1) = tokenizer.nextTokenAsDouble();
82 Xirt_(1,2) = tokenizer.nextTokenAsDouble();
83 Xirt_(2,0) = tokenizer.nextTokenAsDouble();
84 Xirt_(2,1) = tokenizer.nextTokenAsDouble();
85 Xirt_(2,2) = tokenizer.nextTokenAsDouble();
86
87 Xitr_(0,0) = tokenizer.nextTokenAsDouble();
88 Xitr_(0,1) = tokenizer.nextTokenAsDouble();
89 Xitr_(0,2) = tokenizer.nextTokenAsDouble();
90 Xitr_(1,0) = tokenizer.nextTokenAsDouble();
91 Xitr_(1,1) = tokenizer.nextTokenAsDouble();
92 Xitr_(1,2) = tokenizer.nextTokenAsDouble();
93 Xitr_(2,0) = tokenizer.nextTokenAsDouble();
94 Xitr_(2,1) = tokenizer.nextTokenAsDouble();
95 Xitr_(2,2) = tokenizer.nextTokenAsDouble();
96
97 Xirr_(0,0) = tokenizer.nextTokenAsDouble();
98 Xirr_(0,1) = tokenizer.nextTokenAsDouble();
99 Xirr_(0,2) = tokenizer.nextTokenAsDouble();
100 Xirr_(1,0) = tokenizer.nextTokenAsDouble();
101 Xirr_(1,1) = tokenizer.nextTokenAsDouble();
102 Xirr_(1,2) = tokenizer.nextTokenAsDouble();
103 Xirr_(2,0) = tokenizer.nextTokenAsDouble();
104 Xirr_(2,1) = tokenizer.nextTokenAsDouble();
105 Xirr_(2,2) = tokenizer.nextTokenAsDouble();
106
107 Xi_.setSubMatrix(0, 0, Xitt_);
108 Xi_.setSubMatrix(0, 3, Xirt_);
109 Xi_.setSubMatrix(3, 0, Xitr_);
110 Xi_.setSubMatrix(3, 3, Xirr_);
111
112 CholeskyDecomposition(Xi_, S_);
113
114 }
115 }
116
117 void HydroProp::complete() {
118
119 if (hasXi) {
120 for (int i1 = 0; i1 < 3; i1++) {
121 for (int j1 = 0; j1 < 3; j1++) {
122 Xitt_(i1,j1) = Xi_(i1,j1);
123 Xirt_(i1,j1) = Xi_(i1,j1+3);
124 Xitr_(i1,j1) = Xi_(i1+3,j1);
125 Xirr_(i1,j1) = Xi_(i1+3,j1+3);
126 }
127 }
128 CholeskyDecomposition(Xi_, S_);
129 }
130 }
131
132 }
133