--- trunk/src/io/ForceFieldOptions.cpp 2005/12/05 23:37:56 789 +++ trunk/src/io/ForceFieldOptions.cpp 2006/06/06 17:43:28 983 @@ -1,8 +1,51 @@ -#include "io/ForceFieldOptions.hpp" -namespace oopse { - ForceFieldOptions::ForceFieldOptions() { - std::cout << "\n"; +/* + * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. + * + * The University of Notre Dame grants you ("Licensee") a + * non-exclusive, royalty free, license to use, modify and + * redistribute this software in source and binary code form, provided + * that the following conditions are met: + * + * 1. Acknowledgement of the program authors must be made in any + * publication of scientific results based in part on use of the + * program. An acceptable form of acknowledgement is citation of + * the article in which the program was described (Matthew + * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher + * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented + * Parallel Simulation Engine for Molecular Dynamics," + * J. Comput. Chem. 26, pp. 252-271 (2005)) + * + * 2. Redistributions of source code must retain the above copyright + * notice, this list of conditions and the following disclaimer. + * + * 3. Redistributions in binary form must reproduce the above copyright + * notice, this list of conditions and the following disclaimer in the + * documentation and/or other materials provided with the + * distribution. + * + * This software is provided "AS IS," without a warranty of any + * kind. All express or implied conditions, representations and + * warranties, including any implied warranty of merchantability, + * fitness for a particular purpose or non-infringement, are hereby + * excluded. The University of Notre Dame and its licensors shall not + * be liable for any damages suffered by licensee as a result of + * using, modifying or distributing the software or its + * derivatives. In no event will the University of Notre Dame or its + * licensors be liable for any lost revenue, profit or data, or for + * direct, indirect, special, consequential, incidental or punitive + * damages, however caused and regardless of the theory of liability, + * arising out of the use of or inability to use software, even if the + * University of Notre Dame has been advised of the possibility of + * such damages. + */ +#define __C +#include "io/ForceFieldOptions.hpp" + +namespace oopse { + + ForceFieldOptions::ForceFieldOptions() { DefineOptionalParameter(Name, "Name"); + DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); @@ -10,9 +53,48 @@ namespace oopse { DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); - DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans"); + DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); - DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0); + DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); + DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); + DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); } -} + + + void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ + + fortranForceOptions.vdw14scale = this->getvdw14scale(); + fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); + fortranForceOptions.GayBerneMu = this->getGayBerneMu(); + fortranForceOptions.GayBerneNu = this->getGayBerneNu(); + + std::cout << "GBM = " << fortranForceOptions.GayBerneMu << " GBN = " << fortranForceOptions.GayBerneNu << std::endl; + + std::string DistanceMix = this->getDistanceMixingRule(); + toUpper(DistanceMix); + if(DistanceMix == "ARITHMETIC"){ + fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; + }else if(DistanceMix == "GEOMETRIC"){ + fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; + }else if(DistanceMix == "CUBIC"){ + fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; + }else{ + fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; + } + std::string EnergyMix = this->getEnergyMixingRule(); + toUpper(EnergyMix); + if(EnergyMix == "ARITHMETIC"){ + fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; + }else if(EnergyMix == "GEOMETRIC"){ + fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; + }else if(EnergyMix == "HHG"){ + fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; + }else{ + fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; + } + + + } + +}