# | Line 1 | Line 1 | |
---|---|---|
1 | < | /* |
2 | < | * Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
3 | < | * |
4 | < | * Contact: oopse@oopse.org |
5 | < | * |
6 | < | * This program is free software; you can redistribute it and/or |
7 | < | * modify it under the terms of the GNU Lesser General Public License |
8 | < | * as published by the Free Software Foundation; either version 2.1 |
9 | < | * of the License, or (at your option) any later version. |
10 | < | * All we ask is that proper credit is given for our work, which includes |
11 | < | * - but is not limited to - adding the above copyright notice to the beginning |
12 | < | * of your source code files, and to any copyright notice that you may distribute |
13 | < | * with programs based on this work. |
14 | < | * |
15 | < | * This program is distributed in the hope that it will be useful, |
16 | < | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
17 | < | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
18 | < | * GNU Lesser General Public License for more details. |
19 | < | * |
20 | < | * You should have received a copy of the GNU Lesser General Public License |
21 | < | * along with this program; if not, write to the Free Software |
22 | < | * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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 | < | |
41 | > | |
42 | /** | |
43 | * @file Vector.hpp | |
44 | * @author Teng Lin | |
# | Line 36 | Line 52 | |
52 | #include <cassert> | |
53 | #include <cmath> | |
54 | #include <iostream> | |
55 | < | |
55 | > | #include <math.h> |
56 | namespace oopse { | |
57 | ||
58 | < | const double epsilon = 0.000001; |
58 | > | static const double epsilon = 0.000001; |
59 | ||
60 | template<typename T> | |
61 | inline bool equal(T e1, T e2) { | |
# | Line 71 | Line 87 | namespace oopse { | |
87 | /** default constructor */ | |
88 | inline Vector(){ | |
89 | for (unsigned int i = 0; i < Dim; i++) | |
90 | < | data_[i] = 0.0; |
90 | > | data_[i] = 0; |
91 | } | |
92 | ||
93 | /** Constructs and initializes a Vector from a vector */ | |
# | Line 142 | Line 158 | namespace oopse { | |
158 | return data_[i]; | |
159 | } | |
160 | ||
161 | + | /** Copy the internal data to an array*/ |
162 | + | void getArray(Real* array) { |
163 | + | for (unsigned int i = 0; i < Dim; i ++) { |
164 | + | array[i] = data_[i]; |
165 | + | } |
166 | + | } |
167 | + | |
168 | /** Returns the pointer of internal array */ | |
169 | Real* getArrayPointer() { | |
170 | return data_; |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |