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#include <utility> |
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#include <vector> |
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|
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< |
#include "brains/Exclude.hpp" |
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> |
#include "brains/PairList.hpp" |
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#include "io/Globals.hpp" |
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#include "math/Vector3.hpp" |
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#include "math/SquareMatrix3.hpp" |
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/** |
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* @class SimInfo SimInfo.hpp "brains/SimInfo.hpp" |
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* @brief One of the heavy weight classes of OOPSE, SimInfo maintains a list of molecules. |
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* The Molecule class maintains all of the concrete objects |
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* (atoms, bond, bend, torsions, rigid bodies, cutoff groups, constrains). |
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* In both the single and parallel versions, atoms and |
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* rigid bodies have both global and local indices. The local index is |
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* not relevant to molecules or cutoff groups. |
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*/ |
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* The Molecule class maintains all of the concrete objects |
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* (atoms, bond, bend, torsions, inversions, rigid bodies, cutoff groups, |
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* constraints). In both the single and parallel versions, atoms and |
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* rigid bodies have both global and local indices. The local index is |
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* not relevant to molecules or cutoff groups. |
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*/ |
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class SimInfo { |
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public: |
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typedef std::map<int, Molecule*>::iterator MoleculeIterator; |
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return nTorsions_; |
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} |
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/** Returns the number of local torsions */ |
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unsigned int getNInversions() { |
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return nInversions_; |
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} |
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/** Returns the number of local rigid bodies */ |
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unsigned int getNRigidBodies() { |
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return nRigidBodies_; |
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/** Returns system angular momentum */ |
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Vector3d getAngularMomentum(); |
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|
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/** Returns volume of system as estimated by an ellipsoid defined by the radii of gyration*/ |
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void getGyrationalVolume(RealType &vol); |
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/** Overloaded version of gyrational volume that also returns det(I) so dV/dr can be calculated*/ |
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void getGyrationalVolume(RealType &vol, RealType &detI); |
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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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* @see #SimCreator::setGlobalIndex |
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*/ |
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void setGlobalGroupMembership(const std::vector<int>& globalGroupMembership) { |
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assert(globalGroupMembership.size() == nGlobalAtoms_); |
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assert(globalGroupMembership.size() == static_cast<size_t>(nGlobalAtoms_)); |
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globalGroupMembership_ = globalGroupMembership; |
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} |
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* @see #SimCreator::setGlobalIndex |
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*/ |
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void setGlobalMolMembership(const std::vector<int>& globalMolMembership) { |
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assert(globalMolMembership.size() == nGlobalAtoms_); |
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> |
assert(globalMolMembership.size() == static_cast<size_t>(nGlobalAtoms_)); |
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globalMolMembership_ = globalMolMembership; |
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} |
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return calcBoxDipole_; |
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} |
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bool getUseAtomicVirial() { |
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return useAtomicVirial_; |
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} |
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|
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//below functions are just forward functions |
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//To compose or to inherit is always a hot debate. In general, is-a relation need subclassing, in the |
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//the other hand, has-a relation need composing. |
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GenericData* getPropertyByName(const std::string& propName); |
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/** |
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* add all exclude pairs of a molecule into exclude list. |
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* add all special interaction pairs (including excluded |
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* interactions) in a molecule into the appropriate lists. |
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*/ |
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void addExcludePairs(Molecule* mol); |
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void addInteractionPairs(Molecule* mol); |
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/** |
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* remove all exclude pairs which belong to a molecule from exclude list |
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* remove all special interaction pairs which belong to a molecule |
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* from the appropriate lists. |
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*/ |
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void removeInteractionPairs(Molecule* mol); |
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void removeExcludePairs(Molecule* mol); |
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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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std::vector<MoleculeStamp*> moleculeStamps_; /**< molecule stamps array */ |
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//number of local objects |
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int nAtoms_; /**< number of atoms in local processor */ |
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int nBonds_; /**< number of bonds in local processor */ |
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int nBends_; /**< number of bends in local processor */ |
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int nTorsions_; /**< number of torsions in local processor */ |
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int nRigidBodies_; /**< number of rigid bodies in local processor */ |
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int nIntegrableObjects_; /**< number of integrable objects in local processor */ |
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int nCutoffGroups_; /**< number of cutoff groups in local processor */ |
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int nConstraints_; /**< number of constraints in local processors */ |
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> |
int nAtoms_; /**< number of atoms in local processor */ |
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> |
int nBonds_; /**< number of bonds in local processor */ |
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> |
int nBends_; /**< number of bends in local processor */ |
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int nTorsions_; /**< number of torsions in local processor */ |
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> |
int nInversions_; /**< number of inversions in local processor */ |
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int nRigidBodies_; /**< number of rigid bodies in local processor */ |
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> |
int nIntegrableObjects_; /**< number of integrable objects in local processor */ |
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> |
int nCutoffGroups_; /**< number of cutoff groups in local processor */ |
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> |
int nConstraints_; /**< number of constraints in local processors */ |
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|
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simtype fInfo_; /**< A dual struct shared by c++/fortran which indicates the atom types in simulation*/ |
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Exclude exclude_; |
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> |
PairList excludedInteractions_; |
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> |
PairList oneTwoInteractions_; |
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> |
PairList oneThreeInteractions_; |
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> |
PairList oneFourInteractions_; |
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PropertyMap properties_; /**< Generic Property */ |
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SnapshotManager* sman_; /**< SnapshotManager */ |
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RealType rsw_; /**< radius of switching function*/ |
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RealType rlist_; /**< neighbor list radius */ |
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bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
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> |
bool ljsp_; /**< use shifted potential for LJ*/ |
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bool ljsf_; /**< use shifted force for LJ*/ |
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< |
bool calcBoxDipole_; /**< flag to indicate whether or not we calculate the simulation box dipole moment */ |
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> |
bool fortranInitialized_; /**< flag indicate whether fortran side |
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is initialized */ |
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|
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> |
bool calcBoxDipole_; /**< flag to indicate whether or not we calculate |
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the simulation box dipole moment */ |
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|
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> |
bool useAtomicVirial_; /**< flag to indicate whether or not we use |
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Atomic Virials to calculate the pressure */ |
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public: |
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/** |
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//private: |
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//std::vector<StuntDouble*> sdByGlobalIndex_; |
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|
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– |
#ifdef IS_MPI |
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//in Parallel version, we need MolToProc |
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public: |
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void setMolToProcMap(const std::vector<int>& molToProcMap) { |
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molToProcMap_ = molToProcMap; |
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} |
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– |
|
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– |
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private: |
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void setupFortranParallel(); |
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/** |
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* The size of molToProcMap_ is equal to total number of molecules in the system. |
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< |
* It maps a molecule to the processor on which it resides. it is filled by SimCreator once and only |
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< |
* once. |
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> |
* The size of molToProcMap_ is equal to total number of molecules |
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> |
* in the system. It maps a molecule to the processor on which it |
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* resides. it is filled by SimCreator once and only once. |
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*/ |
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std::vector<int> molToProcMap_; |
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|
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#endif |
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}; |
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