| 42 |
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#ifndef IO_FORCEFIELDOPTIONS_HPP |
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#define IO_FORCEFIELDOPTIONS_HPP |
| 44 |
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#include "utils/simError.h" |
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+ |
#include "types/DataHolder.hpp" |
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#include "utils/ParameterManager.hpp" |
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#include "utils/StringUtils.hpp" |
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#include "io/ParamConstraint.hpp" |
| 48 |
– |
#define __OPENMD_C |
| 49 |
– |
#include "UseTheForce/fForceOptions.h" |
| 49 |
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|
| 50 |
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namespace OpenMD { |
| 51 |
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|
| 52 |
< |
class ForceFieldOptions { |
| 52 |
> |
class ForceFieldOptions : public DataHolder { |
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DeclareParameter(Name, std::string); |
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DeclareParameter(vdWtype, std::string); |
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DeclareParameter(DistanceMixingRule, std::string); |
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return result; |
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} |
| 111 |
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|
| 113 |
– |
void makeFortranOptions(ForceOptions & fortranForceOptions); |
| 112 |
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private: |
| 113 |
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typedef std::map<std::string, ParameterBase*> ParamMap; |
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ParamMap parameters_; |