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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, 234107 (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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|
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#include <iostream> |
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#include <stdlib.h> |
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#include <string.h> |
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|
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#include "rnemd/RNEMDParameters.hpp" |
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|
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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(ObjectSelection, "objectSelection", "select all"); |
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DefineOptionalParameterWithDefaultValue(Method, "method", "VSS"); |
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DefineOptionalParameter(FluxType, "fluxType"); |
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|
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DefineOptionalParameterWithDefaultValue(ExchangeTime, "exchangeTime", 100.0); |
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DefineOptionalParameter(KineticFlux, "kineticFlux"); |
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DefineOptionalParameter(MomentumFlux, "momentumFlux"); |
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DefineOptionalParameter(MomentumFluxVector, "momentumFluxVector"); |
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DefineOptionalParameter(AngularMomentumFlux, "angularMomentumFlux"); |
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DefineOptionalParameter(AngularMomentumFluxVector, |
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"angularMomentumFluxVector"); |
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DefineOptionalParameter(SlabWidth, "slabWidth"); |
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DefineOptionalParameter(SlabACenter, "slabAcenter"); |
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DefineOptionalParameter(SlabBCenter, "slabBcenter"); |
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DefineOptionalParameter(SphereARadius, "sphereAradius"); |
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DefineOptionalParameter(SphereBRadius, "sphereBradius"); |
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DefineOptionalParameter(SelectionA, "selectionA"); |
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DefineOptionalParameter(SelectionB, "selectionB"); |
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DefineOptionalParameter(CoordinateOrigin, "coordinateOrigin"); |
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DefineOptionalParameter(OutputFileName, "outputFileName"); |
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DefineOptionalParameterWithDefaultValue(OutputBins, "outputBins", 20); |
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DefineOptionalParameterWithDefaultValue(OutputBinWidth, "outputBinWidth", 2.0); |
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DefineOptionalParameter(OutputFields, "outputFields"); |
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} |
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|
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RNEMDParameters::~RNEMDParameters() { |
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} |
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|
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void RNEMDParameters::validate() { |
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CheckParameter(ExchangeTime, isPositive()); |
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CheckParameter(OutputBins, isPositive()); |
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CheckParameter(OutputBinWidth, isPositive()); |
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CheckParameter(Method, |
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isEqualIgnoreCase("swap") || |
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isEqualIgnoreCase("NIVS") || |
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isEqualIgnoreCase("VSS")); |
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CheckParameter(FluxType, |
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isEqualIgnoreCase("KE") || |
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isEqualIgnoreCase("Px") || |
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isEqualIgnoreCase("Py") || |
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isEqualIgnoreCase("Pz") || |
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isEqualIgnoreCase("Lx") || |
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isEqualIgnoreCase("Ly") || |
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isEqualIgnoreCase("Lz") || |
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isEqualIgnoreCase("Pvector") || |
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isEqualIgnoreCase("Lvector") || |
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isEqualIgnoreCase("KE+Px") || |
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isEqualIgnoreCase("KE+Py") || |
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isEqualIgnoreCase("KE+Lx") || |
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isEqualIgnoreCase("KE+Ly") || |
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isEqualIgnoreCase("KE+Lz") || |
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isEqualIgnoreCase("KE+Pvector") || |
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isEqualIgnoreCase("KE+Lvector") |
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); |
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} |
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|
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} |
