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* redistribute this software in source and binary code form, provided |
| 7 |
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* that the following conditions are met: |
| 8 |
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* |
| 9 |
< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
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* 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 |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
| 12 |
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* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
|
* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
|
* distribution. |
| 29 |
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* University of Notre Dame has been advised of the possibility of |
| 30 |
|
* such damages. |
| 31 |
|
* |
| 32 |
+ |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
+ |
* research, please cite the appropriate papers when you publish your |
| 34 |
+ |
* work. Good starting points are: |
| 35 |
+ |
* |
| 36 |
+ |
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
+ |
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
+ |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
+ |
* [4] Vardeman & Gezelter, in progress (2009). |
| 40 |
|
* |
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– |
* OptionSectionParser.cpp |
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– |
* OOPSE-2.0 |
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– |
* |
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* Created by Charles F. Vardeman II on 11/15/05. |
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* @author Charles F. Vardeman II |
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< |
* @version $Id: OptionSectionParser.cpp,v 1.1 2005-11-16 21:37:41 chuckv Exp $ |
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* @version $Id: OptionSectionParser.cpp,v 1.4 2009-11-25 20:02:00 gezelter Exp $ |
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* |
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*/ |
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|
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#include "types/AtomType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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|
| 53 |
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OptionSectionParser::OptionSectionParser() { |
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setSectionName("Options"); |
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DefineOptionalParameter(MixingRule, "standard"); |
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|
| 61 |
< |
|
| 51 |
> |
#include "utils/StringUtils.hpp" |
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> |
namespace OpenMD { |
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> |
|
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> |
OptionSectionParser::OptionSectionParser(ForceFieldOptions& options) : options_(options) { |
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> |
setSectionName("Options"); |
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} |
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|
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void OptionSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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StringTokenizer tokenizer(line); |
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|
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if (tokenizer.countTokens() >= 2) { |
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std::string OptionName = tokenizer.nextToken(); |
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std::string OptionValue = tokenizer.nextToken(); |
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> |
std::string optionName = tokenizer.nextToken(); |
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std::string optionValue = tokenizer.nextToken(); |
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|
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+ |
options_.setData(optionName, optionValue); |
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|
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– |
|
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} else { |
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sprintf(painCave.errMsg, "OptionSectionParser Error: Not enough tokens at line %d\n", |
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lineNo); |
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} |
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|
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} |
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|
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|
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} //end namespace oopse |
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void OptionSectionParser::validateSection() { |
| 78 |
> |
options_.validateOptions(); |
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> |
} |
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> |
|
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> |
} //end namespace OpenMD |
