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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
| 12 |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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> |
* 1. Redistributions of source code must retain the above copyright |
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|
* notice, this list of conditions and the following disclaimer. |
| 11 |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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> |
* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
| 14 |
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* documentation and/or other materials provided with the |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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+ |
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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+ |
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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+ |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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|
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#ifndef IO_FORCEFIELDOPTIONS_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" |
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#define __OPENMD_C |
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#include "UseTheForce/fForceOptions.h" |
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|
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namespace oopse { |
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namespace OpenMD { |
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|
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class ForceFieldOptions { |
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DeclareParameter(Name, 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(CutoffPolicy, std::string); |
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DeclareParameter(EnergyUnitScaling, RealType); |
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> |
DeclareParameter(MetallicEnergyUnitScaling, RealType); |
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DeclareParameter(DistanceUnitScaling, RealType); |
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> |
DeclareParameter(AngleUnitScaling, RealType); |
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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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> |
DeclareParameter(vdw12scale, RealType); |
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> |
DeclareParameter(vdw13scale, RealType); |
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> |
DeclareParameter(vdw14scale, RealType); |
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> |
DeclareParameter(electrostatic12scale, RealType); |
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> |
DeclareParameter(electrostatic13scale, RealType); |
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> |
DeclareParameter(electrostatic14scale, RealType); |
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> |
DeclareParameter(GayBerneMu, RealType); |
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DeclareParameter(GayBerneNu, RealType); |
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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(); |
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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(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(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic"))); |
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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(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg"))); |
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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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CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); |
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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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bool result; |
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ParamMap::iterator i =parameters_.find(keyword); |
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if (i != parameters_.end()) { |
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if(isType<int>(value)){ |
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> |
if(isInteger(value)){ |
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int ival = lexi_cast<int>(value); |
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result = i->second->setData(ival); |
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} |
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else if (isType<double>(value)){ |
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double dval = lexi_cast<double>(value); |
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> |
else if (isType<RealType>(value)){ |
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> |
RealType dval = lexi_cast<RealType>(value); |
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result = i->second->setData(dval); |
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} else{ |
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result = i->second->setData(value); |
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|
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return result; |
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} |
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< |
|
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> |
|
| 111 |
> |
void makeFortranOptions(ForceOptions & fortranForceOptions); |
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private: |
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typedef std::map<std::string, ParameterBase*> ParamMap; |
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ParamMap parameters_; |
