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/* |
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* Copyright (c) 2012 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#include <iostream> |
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#include <stdlib.h> |
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#include <string.h> |
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#include "rnemd/RNEMDParameters.hpp" |
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namespace OpenMD { |
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RNEMDParameters::RNEMDParameters() { |
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DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false); |
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DefineOptionalParameterWithDefaultValue(ExchangeTime, "exchangeTime", 100.0); |
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DefineOptionalParameterWithDefaultValue(Nbins, "nBins", 16); |
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DefineOptionalParameterWithDefaultValue(LogWidth, "logWidth", 16); |
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DefineOptionalParameterWithDefaultValue(ExchangeType, "exchangeType", "KineticScale"); |
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DefineOptionalParameterWithDefaultValue(TargetFlux, "targetFlux", 0.0); |
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DefineOptionalParameterWithDefaultValue(TargetJzKE, "targetJzKE", 0.0); |
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DefineOptionalParameterWithDefaultValue(TargetJzpx, "targetJzpx", 0.0); |
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DefineOptionalParameterWithDefaultValue(TargetJzpy, "targetJzpy", 0.0); |
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DefineOptionalParameterWithDefaultValue(TargetJzpz, "targetJzpz", 0.0); |
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DefineOptionalParameterWithDefaultValue(ObjectSelection, "objectSelection", "select all"); |
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DefineOptionalParameterWithDefaultValue(BinShift, "binShift", false); |
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DefineOptionalParameterWithDefaultValue(OutputTemperature, "outputTemperature", false); |
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DefineOptionalParameterWithDefaultValue(OutputVx, "outputVx", false); |
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DefineOptionalParameterWithDefaultValue(OutputVy, "outputVy", false); |
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DefineOptionalParameterWithDefaultValue(OutputDen, "outputDen", false); |
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DefineOptionalParameterWithDefaultValue(OutputAh, "outputAh", false); |
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DefineOptionalParameterWithDefaultValue(OutputVz, "outputVz", false); |
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DefineOptionalParameterWithDefaultValue(OutputXyzTemperature, "outputXyzTemperature", false); |
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DefineOptionalParameterWithDefaultValue(OutputRotTemperature, "outputRotTemperature", false); |
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} |
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RNEMDParameters::~RNEMDParameters() { |
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} |
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void RNEMDParameters::validate() { |
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CheckParameter(ExchangeTime, isPositive()); |
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CheckParameter(Nbins, isPositive() && isEven()); |
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CheckParameter(ExchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("KineticScaleVAM") || isEqualIgnoreCase("KineticScaleAM") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale") || isEqualIgnoreCase("ShiftScaleV") || isEqualIgnoreCase("ShiftScaleVAM")); |
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} |
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} |
