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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 |
< |
* 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 |
< |
* 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.hpp |
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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.hpp,v 1.1 2005-11-16 21:37:41 chuckv Exp $ |
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* @version $Id: OptionSectionParser.hpp,v 1.3 2009-11-25 20:02:00 gezelter Exp $ |
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* |
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*/ |
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|
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#ifndef IO_OPTIONSECTIONPARSER_HPP |
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#define IO_OPTIONSECTIONPARSER_HPP |
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|
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+ |
#include "io/ForceFieldOptions.hpp" |
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#include "io/SectionParser.hpp" |
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#include "types/AtomType.hpp" |
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|
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namespace oopse { |
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> |
namespace OpenMD { |
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> |
|
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|
| 57 |
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/** |
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* @class OptionSectionParser OptionSectionParser.hpp "io/OptionSectionParser.hpp" |
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*/ |
| 60 |
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class OptionSectionParser : public SectionParser { |
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public: |
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< |
OptionSectionParser(); |
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|
| 64 |
< |
DeclareParameter(MixingRule, std::string); |
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|
| 62 |
> |
OptionSectionParser(ForceFieldOptions& options); |
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> |
virtual void validateSection(); |
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> |
|
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private: |
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virtual void parseLine(ForceField& ff, const std::string& line, int lineNo); |
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+ |
ForceFieldOptions& options_; |
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|
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typedef std::map<std::string, ParameterBase*> ParamMap; |
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ParamMap parameters_; |
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– |
|
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– |
|
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– |
|
| 69 |
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}; |
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|
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|
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} //namespace oopse |
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> |
} //namespace OpenMD |
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|
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#endif //IO_OPTIONSECTIONPARSER_HPP |
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|
