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* such damages. |
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*/ |
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|
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< |
#ifndef IO_FORCEFIELDOPTIONS_HPP |
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< |
#define IO_FORCEFIELDOPTIONS_HPP |
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< |
#include "utils/simError.h" |
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#include "utils/ParameterManager.hpp" |
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#include "io/ParamConstraint.hpp" |
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namespace oopse { |
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|
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class ForceFieldOptions { |
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DeclareParameter(MixingRule, std::string); |
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|
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public: |
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ForceFieldOptions() { |
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DefineOptionalParameter(MixingRule, "arithmetic"); |
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} |
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|
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ForceFieldOptions(const ForceFieldOptions&); |
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ForceFieldOptions& operator = (const ForceFieldOptions&); |
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|
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void validateOptions() { |
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CheckParameter(MixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric"))); |
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|
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} |
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|
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bool setData(const std::string& keyword, const std::string& value); |
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< |
|
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private: |
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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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< |
} |
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< |
|
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< |
#endif |
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> |
#ifndef IO_FORCEFIELDOPTIONS_HPP |
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> |
#define IO_FORCEFIELDOPTIONS_HPP |
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> |
#include "utils/simError.h" |
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> |
#include "utils/ParameterManager.hpp" |
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> |
#include "utils/StringUtils.hpp" |
| 47 |
> |
#include "io/ParamConstraint.hpp" |
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> |
|
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> |
namespace oopse { |
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> |
|
| 51 |
> |
class ForceFieldOptions { |
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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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> |
DeclareParameter(DistanceType, std::string); |
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> |
DeclareParameter(EnergyMixingRule, std::string); |
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> |
DeclareParameter(EnergyUnitScaling, double); |
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> |
DeclareParameter(DistanceUnitScaling, double); |
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> |
DeclareParameter(AngleUnitScaling, double); |
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> |
DeclareParameter(TorsionAngleConvention, std::string); |
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DeclareParameter(vdw14scale, double); |
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> |
DeclareParameter(electrostatic14scale, double); |
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> |
DeclareParameter(dielectric, double); |
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> |
|
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public: |
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> |
ForceFieldOptions() { |
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> |
DefineOptionalParameter(Name, "Name"); |
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DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); |
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DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); |
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DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); |
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DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); |
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DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans"); |
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DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
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DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0); |
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DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); |
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> |
} |
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> |
|
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> |
ForceFieldOptions(const ForceFieldOptions&); |
| 82 |
> |
ForceFieldOptions& operator = (const ForceFieldOptions&); |
| 83 |
> |
|
| 84 |
> |
void validateOptions() { |
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> |
CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones"))); |
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> |
CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric"))); |
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> |
CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin"))); |
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> |
CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric"))); |
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> |
CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans"))); |
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> |
} |
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> |
|
| 92 |
> |
bool setData(const std::string& keyword, const std::string& value) { |
| 93 |
> |
bool result; |
| 94 |
> |
ParamMap::iterator i =parameters_.find(keyword); |
| 95 |
> |
if (i != parameters_.end()) { |
| 96 |
> |
if(isType<int>(value)){ |
| 97 |
> |
int ival = lexi_cast<int>(value); |
| 98 |
> |
result = i->second->setData(ival); |
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> |
} |
| 100 |
> |
else if (isType<double>(value)){ |
| 101 |
> |
double dval = lexi_cast<double>(value); |
| 102 |
> |
result = i->second->setData(dval); |
| 103 |
> |
} else{ |
| 104 |
> |
result = i->second->setData(value); |
| 105 |
> |
} |
| 106 |
> |
} else { |
| 107 |
> |
sprintf(painCave.errMsg, "%s is an unrecognized keyword\n", keyword.c_str() ); |
| 108 |
> |
painCave.isFatal = 0; |
| 109 |
> |
simError(); |
| 110 |
> |
} |
| 111 |
> |
|
| 112 |
> |
return result; |
| 113 |
> |
} |
| 114 |
> |
|
| 115 |
> |
private: |
| 116 |
> |
typedef std::map<std::string, ParameterBase*> ParamMap; |
| 117 |
> |
ParamMap parameters_; |
| 118 |
> |
}; |
| 119 |
> |
|
| 120 |
> |
} |
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> |
#endif |
