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#ifndef BRAINS_SIMCREATOR_HPP |
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#define BRAINS_SIMCREATOR_HPP |
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< |
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#include <iostream> |
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#include "primitives/Molecule.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "io/Globals.hpp" |
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* @param mdfile |
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* @return simParams |
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*/ |
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Globals* parseFile(const std::string mdFileName); |
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Globals* parseFile(std::istream& rawMetaData, const std::string& mdFileName, int metaDataStartingLine); |
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/** create the molecules belong to current processor*/ |
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void divideMolecules(SimInfo* info); |
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/** Load initial coordinates */ |
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void loadCoordinates(SimInfo* info); |
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void loadCoordinates(SimInfo* info, const std::string& mdFileName); |
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std::string mdFileName_; //save the meta-data file name which may be used later |
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}; |