1 |
tim |
1765 |
/* |
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. |
23 |
|
|
* |
24 |
|
|
*/ |
25 |
|
|
|
26 |
|
|
#include "io/LennardJonesAtomTypesSectionParser.hpp" |
27 |
tim |
1784 |
#include "types/AtomType.hpp" |
28 |
tim |
1790 |
#include "UseTheForce/ForceField.hpp" |
29 |
tim |
1765 |
namespace oopse { |
30 |
|
|
|
31 |
|
|
LennardJonesAtomTypesSectionParser::LennardJonesAtomTypesSectionParser() { |
32 |
|
|
setSectionName("LennardJonesAtomTypes"); |
33 |
|
|
} |
34 |
|
|
|
35 |
|
|
void LennardJonesAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
36 |
|
|
StringTokenizer tokenizer(line); |
37 |
|
|
int nTokens = tokenizer.countTokens(); |
38 |
|
|
|
39 |
|
|
//in AtomTypeSection, a line at least contains 2 tokens |
40 |
|
|
//atomTypeName and mass |
41 |
|
|
if (nTokens < 3) { |
42 |
|
|
|
43 |
|
|
} else { |
44 |
|
|
|
45 |
|
|
std::string atomTypeName = tokenizer.nextToken(); |
46 |
tim |
1790 |
AtomType* atomType = ff.getAtomType(atomTypeName); |
47 |
tim |
1765 |
|
48 |
|
|
if (atomType != NULL) { |
49 |
|
|
LJParam ljParam; |
50 |
tim |
1790 |
ljParam.epsilon = tokenizer.nextTokenAsDouble(); |
51 |
|
|
ljParam.sigma = tokenizer.nextTokenAsDouble(); |
52 |
|
|
atomType->addProperty(new LJParamGenericData("LennardJones", ljParam)); |
53 |
tim |
1765 |
atomType->setLennardJones(); |
54 |
|
|
} |
55 |
|
|
|
56 |
|
|
} |
57 |
|
|
|
58 |
|
|
|
59 |
|
|
} |
60 |
|
|
|
61 |
|
|
} //end namespace oopse |
62 |
|
|
|