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| /*-------------------------------------------------------------------------------- | ||
| ooo L attice-based | | ||
| o\.|./o e xtensible | LeMonADE: An Open Source Implementation of the | ||
| o\.\|/./o Mon te-Carlo | Bond-Fluctuation-Model for Polymers | ||
| oo---0---oo A lgorithm and | | ||
| o/./|\.\o D evelopment | Copyright (C) 2013-2015 by | ||
| o/.|.\o E nvironment | LeMonADE Principal Developers (see AUTHORS) | ||
| ooo | | ||
| ---------------------------------------------------------------------------------- | ||
| This file is part of LeMonADE. | ||
| LeMonADE is free software: you can redistribute it and/or modify | ||
| it under the terms of the GNU General Public License as published by | ||
| the Free Software Foundation, either version 3 of the License, or | ||
| (at your option) any later version. | ||
| LeMonADE is distributed in the hope that it will be useful, | ||
| but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| GNU General Public License for more details. | ||
| You should have received a copy of the GNU General Public License | ||
| along with LeMonADE. If not, see <http://www.gnu.org/licenses/>. | ||
| --------------------------------------------------------------------------------*/ | ||
|
|
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| #ifndef LEMONADE_PM_ANALYZER_MOLECULAR_WEIGTH_H | ||
| #define LEMONADE_PM_ANALYZER_MOLECULAR_WEIGTH_H | ||
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| #include <string> | ||
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| #include <LeMonADE/utility/Vector3D.h> | ||
| #include <LeMonADE/analyzer/AbstractAnalyzer.h> | ||
| #include <LeMonADE/utility/ResultFormattingTools.h> | ||
| #include <LeMonADE/utility/MonomerGroup.h> | ||
| #include <LeMonADE/utility/DepthIterator.h> | ||
| #include <LeMonADE/analyzer/AnalyzerAbstractDump.h> | ||
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| /************************************************************************* | ||
| * definition of AnalyzerMolecularWeight class | ||
| * ***********************************************************************/ | ||
|
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| /** | ||
| * @file | ||
| * | ||
| * @class AnalyzerMolecularWeight | ||
| * | ||
| * @tparam IngredientsType Ingredients class storing all system information( e.g. monomers, bonds, etc). | ||
| * | ||
| * @details Calculates the number and weight averaged molecular weight. | ||
| * | ||
| */ | ||
| template < class IngredientsType > | ||
| class AnalyzerMolecularWeight : public AnalyzerAbstractDump<IngredientsType,double> | ||
| { | ||
| typedef AnalyzerAbstractDump<IngredientsType,double> BaseClass; | ||
| private: | ||
| //! typedef for the underlying container holding the monomers | ||
| typedef typename IngredientsType::molecules_type molecules_type; | ||
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| std::string basename; | ||
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| protected: | ||
| using BaseClass::ingredients; | ||
| using BaseClass::Data; | ||
| using BaseClass::MCSTimes; | ||
| using BaseClass::dumpTimeSeries; | ||
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| public: | ||
| //! constructor | ||
| AnalyzerMolecularWeight(const IngredientsType& ing, std::string fileSuffix_); | ||
| //! destructor. does nothing | ||
| virtual ~AnalyzerMolecularWeight(){} | ||
| //! calculate the moleculare weight distribution | ||
| virtual void initialize(); | ||
| virtual bool execute(); | ||
| }; | ||
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| /************************************************************************* | ||
| * implementation of memebers | ||
| * ***********************************************************************/ | ||
|
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| /** | ||
| * @param ing reference to the object holding all information of the system | ||
| * @param fileSuffix output file name. defaults to "Rg2TimeSeries.dat". | ||
| * */ | ||
| template<class IngredientsType> | ||
| AnalyzerMolecularWeight<IngredientsType>::AnalyzerMolecularWeight( | ||
| const IngredientsType& ing,std::string fileSuffix_) | ||
| :BaseClass(ing,fileSuffix_) {} | ||
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| template <class IngredientsType> | ||
| void AnalyzerMolecularWeight<IngredientsType>::initialize() | ||
| { | ||
| basename=BaseClass::getOutputFilename() ; | ||
| BaseClass::setBufferSize(1); | ||
| BaseClass::setNumberOfColumns(1); | ||
| execute(); | ||
| } | ||
| template< class IngredientsType > | ||
| bool AnalyzerMolecularWeight<IngredientsType>::execute() | ||
| { | ||
| double conversion = ingredients.getConversion(); | ||
| std::stringstream comment; | ||
| comment << "Created by AnalyzerMolecularWeight\n" | ||
| << "conversion=" << conversion << "%"; | ||
| BaseClass::setComment(comment.str()); | ||
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| //calculate the molecular weight distribution | ||
| std::vector<MonomerGroup<molecules_type> > groups; | ||
| fill_connected_groups(ingredients.getMolecules(), groups, MonomerGroup<molecules_type>(ingredients.getMolecules()), alwaysTrue()); | ||
| //key is the size of the molecule and the value is the number of occurence | ||
| std::map<uint32_t,uint32_t> dist; | ||
| for (auto it=groups.begin(); it!=groups.end();it++ ) | ||
| dist[it->size()]++; | ||
| for ( auto& it : dist ) | ||
| { | ||
| Data[0].push_back(it.second); | ||
| MCSTimes.push_back(it.first); | ||
| } | ||
| std::stringstream output; | ||
| output << "MolecularWeight_c" << conversion << basename<< ".dat"; | ||
| BaseClass::resetIsFirstFileDump(); | ||
| BaseClass::setOutputFilename(output.str()); | ||
| dumpTimeSeries(); | ||
| } | ||
| #endif |
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