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#include "UseTheForce/ForceField.hpp" |
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#include "utils/PropertyMap.hpp" |
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#include "utils/LocalIndexManager.hpp" |
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#include "selection/SelectionManager.hpp" |
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//another nonsense macro declaration |
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#define __C |
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#include "brains/fSimulation.h" |
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//forward decalration |
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class SnapshotManager; |
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class Molecule; |
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class SelectionManager; |
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/** |
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* @class SimInfo SimInfo.hpp "brains/SimInfo.hpp" |
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* @brief As one of the heavy weight class of OOPSE, SimInfo |
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/** Returns the center of the mass of the whole system.*/ |
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Vector3d getCom(); |
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/** Returns the seed (used for random number generator) */ |
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int getSeed() { |
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return seed_; |
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} |
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/** Sets the seed*/ |
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void setSeed(int seed) { |
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seed_ = seed; |
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} |
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/** main driver function to interact with fortran during the initialization and molecule migration */ |
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void update(); |
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void removeExcludePairs(Molecule* mol); |
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SelectionManager* getSelectionManager() { |
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return selectMan_; |
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} |
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/** Returns the unique atom types of local processor in an array */ |
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> |
std::set<AtomType*> getUniqueAtomTypes(); |
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friend std::ostream& operator <<(std::ostream& o, SimInfo& info); |
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+ |
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+ |
void getCutoff(double& rcut, double& rsw); |
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private: |
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/** Returns the unique atom types of local processor in an array */ |
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std::set<AtomType*> getUniqueAtomTypes(); |
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/** fill up the simtype struct*/ |
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void setupSimType(); |
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PropertyMap properties_; /**< Generic Property */ |
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SnapshotManager* sman_; /**< SnapshotManager */ |
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int seed_; /**< seed for random number generator */ |
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/** |
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* The reason to have a local index manager is that when molecule is migrating to other processors, |
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* the atoms and the rigid-bodies will release their local indices to LocalIndexManager. Combining the |
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bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
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SelectionManager* selectMan_; |
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#ifdef IS_MPI |
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//in Parallel version, we need MolToProc |
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public: |