| 6 |
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* 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 |
| 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 |
|
* 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 |
|
* |
| 42 |
– |
* OptionSectionParser.cpp |
| 43 |
– |
* 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 1.2 2005-11-16 23:10:02 tim Exp $ |
| 43 |
> |
* @version $Id$ |
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|
* |
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*/ |
| 46 |
|
|
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|
#include "UseTheForce/ForceField.hpp" |
| 50 |
|
#include "utils/simError.h" |
| 51 |
|
#include "utils/StringUtils.hpp" |
| 52 |
< |
namespace oopse { |
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> |
namespace OpenMD { |
| 53 |
|
|
| 58 |
– |
bool ForceFieldOptions::setData(const std::string& keyword, const std::string& value) { |
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– |
bool result; |
| 60 |
– |
ParamMap::iterator i =parameters_.find(keyword); |
| 61 |
– |
if (i != parameters_.end()) { |
| 62 |
– |
if(isType<int>(value)){ |
| 63 |
– |
int ival = lexi_cast<int>(value); |
| 64 |
– |
result = i->second->setData(ival); |
| 65 |
– |
} |
| 66 |
– |
else if (isType<double>(value)){ |
| 67 |
– |
double dval = lexi_cast<double>(value); |
| 68 |
– |
result = i->second->setData(dval); |
| 69 |
– |
} else{ |
| 70 |
– |
result = i->second->setData(value); |
| 71 |
– |
} |
| 72 |
– |
} else { |
| 73 |
– |
sprintf(painCave.errMsg, "%s is an unrecognized keyword\n", keyword.c_str() ); |
| 74 |
– |
painCave.isFatal = 0; |
| 75 |
– |
simError(); |
| 76 |
– |
} |
| 77 |
– |
|
| 78 |
– |
return result; |
| 79 |
– |
} |
| 80 |
– |
|
| 54 |
|
OptionSectionParser::OptionSectionParser(ForceFieldOptions& options) : options_(options) { |
| 55 |
|
setSectionName("Options"); |
| 56 |
|
} |
| 78 |
|
options_.validateOptions(); |
| 79 |
|
} |
| 80 |
|
|
| 81 |
< |
} //end namespace oopse |
| 81 |
> |
} //end namespace OpenMD |
