| 1 |
/* |
| 2 |
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
* |
| 4 |
* The University of Notre Dame grants you ("Licensee") a |
| 5 |
* non-exclusive, royalty free, license to use, modify and |
| 6 |
* redistribute this software in source and binary code form, provided |
| 7 |
* that the following conditions are met: |
| 8 |
* |
| 9 |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
* publication of scientific results based in part on use of the |
| 11 |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
* the article in which the program was described (Matthew |
| 13 |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
* |
| 18 |
* 2. Redistributions of source code must retain the above copyright |
| 19 |
* notice, this list of conditions and the following disclaimer. |
| 20 |
* |
| 21 |
* 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
* notice, this list of conditions and the following disclaimer in the |
| 23 |
* documentation and/or other materials provided with the |
| 24 |
* distribution. |
| 25 |
* |
| 26 |
* This software is provided "AS IS," without a warranty of any |
| 27 |
* kind. All express or implied conditions, representations and |
| 28 |
* warranties, including any implied warranty of merchantability, |
| 29 |
* fitness for a particular purpose or non-infringement, are hereby |
| 30 |
* excluded. The University of Notre Dame and its licensors shall not |
| 31 |
* be liable for any damages suffered by licensee as a result of |
| 32 |
* using, modifying or distributing the software or its |
| 33 |
* derivatives. In no event will the University of Notre Dame or its |
| 34 |
* licensors be liable for any lost revenue, profit or data, or for |
| 35 |
* direct, indirect, special, consequential, incidental or punitive |
| 36 |
* damages, however caused and regardless of the theory of liability, |
| 37 |
* arising out of the use of or inability to use software, even if the |
| 38 |
* University of Notre Dame has been advised of the possibility of |
| 39 |
* such damages. |
| 40 |
*/ |
| 41 |
#define __C |
| 42 |
#include "io/ForceFieldOptions.hpp" |
| 43 |
|
| 44 |
namespace oopse { |
| 45 |
|
| 46 |
ForceFieldOptions::ForceFieldOptions() { |
| 47 |
DefineOptionalParameter(Name, "Name"); |
| 48 |
DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
| 49 |
DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); |
| 50 |
DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); |
| 51 |
DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); |
| 52 |
DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); |
| 53 |
DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); |
| 54 |
DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0); |
| 55 |
DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); |
| 56 |
DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); |
| 57 |
DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); |
| 58 |
DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0); |
| 59 |
DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0); |
| 60 |
DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
| 61 |
DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0) |
| 62 |
DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0) |
| 63 |
DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) |
| 64 |
DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); |
| 65 |
DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); |
| 66 |
} |
| 67 |
|
| 68 |
|
| 69 |
void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ |
| 70 |
|
| 71 |
fortranForceOptions.vdw12scale = this->getvdw12scale(); |
| 72 |
fortranForceOptions.vdw13scale = this->getvdw13scale(); |
| 73 |
fortranForceOptions.vdw14scale = this->getvdw14scale(); |
| 74 |
fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale(); |
| 75 |
fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale(); |
| 76 |
fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); |
| 77 |
fortranForceOptions.GayBerneMu = this->getGayBerneMu(); |
| 78 |
fortranForceOptions.GayBerneNu = this->getGayBerneNu(); |
| 79 |
|
| 80 |
|
| 81 |
std::string DistanceMix = this->getDistanceMixingRule(); |
| 82 |
toUpper(DistanceMix); |
| 83 |
if(DistanceMix == "ARITHMETIC"){ |
| 84 |
fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
| 85 |
}else if(DistanceMix == "GEOMETRIC"){ |
| 86 |
fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; |
| 87 |
}else if(DistanceMix == "CUBIC"){ |
| 88 |
fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; |
| 89 |
}else{ |
| 90 |
fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
| 91 |
} |
| 92 |
std::string EnergyMix = this->getEnergyMixingRule(); |
| 93 |
toUpper(EnergyMix); |
| 94 |
if(EnergyMix == "ARITHMETIC"){ |
| 95 |
fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; |
| 96 |
}else if(EnergyMix == "GEOMETRIC"){ |
| 97 |
fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
| 98 |
}else if(EnergyMix == "HHG"){ |
| 99 |
fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; |
| 100 |
}else{ |
| 101 |
fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
| 102 |
} |
| 103 |
|
| 104 |
|
| 105 |
} |
| 106 |
|
| 107 |
} |
