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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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#define __OPENMD_C |
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#include "io/ForceFieldOptions.hpp" |
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|
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namespace OpenMD { |
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|
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ForceFieldOptions::ForceFieldOptions() { |
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DefineOptionalParameter(Name, "Name"); |
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DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
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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(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 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(vdw12scale, "vdW-12-scale", 0.0); |
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DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0); |
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DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
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DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0) |
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DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0) |
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DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) |
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DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); |
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DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); |
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DefineOptionalParameterWithDefaultValue(EAMMixingMethod, "EAMMixingMethod", "Johnson"); |
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} |
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|
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|
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void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ |
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|
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fortranForceOptions.vdw12scale = this->getvdw12scale(); |
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fortranForceOptions.vdw13scale = this->getvdw13scale(); |
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fortranForceOptions.vdw14scale = this->getvdw14scale(); |
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fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale(); |
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fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale(); |
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fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); |
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fortranForceOptions.GayBerneMu = this->getGayBerneMu(); |
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fortranForceOptions.GayBerneNu = this->getGayBerneNu(); |
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|
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|
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std::string DistanceMix = this->getDistanceMixingRule(); |
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toUpper(DistanceMix); |
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if(DistanceMix == "ARITHMETIC"){ |
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fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
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}else if(DistanceMix == "GEOMETRIC"){ |
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fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; |
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}else if(DistanceMix == "CUBIC"){ |
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fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; |
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}else{ |
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fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
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} |
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std::string EnergyMix = this->getEnergyMixingRule(); |
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toUpper(EnergyMix); |
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if(EnergyMix == "ARITHMETIC"){ |
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fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; |
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}else if(EnergyMix == "GEOMETRIC"){ |
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fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
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}else if(EnergyMix == "HHG"){ |
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fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; |
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}else{ |
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fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
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} |
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|
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|
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} |
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|
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} |
