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/** |
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* @class SimCreator SimCreator.hpp "brains/SimCreator.hpp" |
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< |
* @brief |
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> |
* The only responsibility of SimCreator is to parse the meta-data file and create a SimInfo |
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* instance based on the information returned by parser. |
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*/ |
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class SimCreator { |
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public: |
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/** create the molecules belong to current processor*/ |
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virtual void createMolecules(); |
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/** Sets the global index for atoms, rigidbodies and cutoff groups */ |
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/** |
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* Sets the global index for atoms, rigidbodies and cutoff groups and fill up |
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* globalGroupMembership and globalMolMembership arrays which map atoms' |
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* global index to the global index of the groups (or molecules) they belong to. |
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* These array are never changed during the simulation. |
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*/ |
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void setGlobalIndex(); |
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private: |
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/** Extracts the molecules stamps and adds them into SimInfo class */ |
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void compList(MakeStamps* stamps, Globals* globals, |
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std::vector<std::pair<MoleculeStamp*, int> >& moleculeStamps) ; |
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< |
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< |
/** Initialize fortran, mainly set the cutoff radius and setup*/ |
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< |
void initFortran(SimInfo* info); |
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< |
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> |
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std::string mdFileName_; //save the meta-data file name which may be used later |
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}; |
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