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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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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. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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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 |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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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 |
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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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#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" |
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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 OpenMD { |
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|
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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(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(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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DeclareParameter(EAMMixingMethod, std::string); |
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|
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public: |
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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")) || 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")) || 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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CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); |
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CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW"))); |
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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(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<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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} else { |
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sprintf(painCave.errMsg, "%s is an unrecognized keyword\n", keyword.c_str() ); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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|
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return result; |
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} |
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|
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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_; |
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}; |
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|
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} |
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#endif |
