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#ifndef BRAINS_SIMCREATOR_HPP |
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#define BRAINS_SIMCREATOR_HPP |
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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 "types/MakeStamps.hpp" |
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#include "io/Globals.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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// this routine is defined in BASS_interface.cpp |
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//another OOPS |
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extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
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namespace oopse { |
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/** |
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/** |
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* Parses the meta-data file |
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* @param mdfile |
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* @param stamps |
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* @param simParams |
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* @return simParams |
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*/ |
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void parseFile(const std::string mdFileName, MakeStamps* stamps, Globals* simParams); |
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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 setGlobalIndex(SimInfo* info); |
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void gatherParameters(SimInfo *info, const std::string& mdfile); |
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/** Extracts the molecules stamps and adds them into SimInfo class */ |
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void compList(MakeStamps* stamps, Globals* simParams, |
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std::vector<std::pair<MoleculeStamp*, int> >& moleculeStamps) ; |
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/** |
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* Divide the molecules among the processors |
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*/ |
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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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}; |
