Scine::Swoose  2.1.0
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Scine::MolecularMechanics::MolecularMechanicsCalculator Class Reference

Base class for the MM methods (currently: SFAM and GAFF). More...

#include <MolecularMechanicsCalculator.h>

Inheritance diagram for Scine::MolecularMechanics::MolecularMechanicsCalculator:
Inheritance graph
Collaboration diagram for Scine::MolecularMechanics::MolecularMechanicsCalculator:
Collaboration graph

Public Member Functions

 MolecularMechanicsCalculator ()=default
 Default Constructor.
 
virtual ~MolecularMechanicsCalculator () override=default
 Default Destructor.
 
 MolecularMechanicsCalculator (const MolecularMechanicsCalculator &rhs)
 
std::unique_ptr
< Utils::AtomCollection
getStructure () const override
 Gets the molecular structure as a const Utils::AtomCollection&. More...
 
void modifyPositions (Utils::PositionCollection newPositions) override
 Allows to modify the positions of the underlying Utils::AtomCollection. More...
 
const Utils::PositionCollectiongetPositions () const override
 Getter for the coordinates of the underlying Utils::AtomCollection.
 
void setRequiredProperties (const Utils::PropertyList &requiredProperties) override
 Sets the properties to calculate. More...
 
Utils::PropertyList getRequiredProperties () const override
 Getter for the properties to calculate.
 
Utils::PropertyList possibleProperties () const override
 Returns the list of the possible properties to calculate.
 
Utils::Settingssettings () override
 Accessor for the settings. More...
 
const Utils::Settingssettings () const override
 Constant accessor for the settings. More...
 
Utils::Resultsresults () override
 Accessor for the saved instance of Utils::Results. More...
 
const Utils::Resultsresults () const override
 Constant accessor for the Utils::Results. More...
 
bool supportsMethodFamily (const std::string &methodFamily) const override
 Whether the calculator supports a method family. More...
 
std::shared_ptr< Core::StategetState () const final
 Implements Core::StateHandableObject::getState(). More...
 
void loadState (std::shared_ptr< Core::State >) final
 Implements Core::StateHandableObject::loadState(). More...
 
const std::vector< double > & atomicCharges () const
 Const accessor for the atomic charges.
 
const std::vector< std::list
< int > > & 
listsOfNeighbors () const
 Const accessor for the lists of neighbors (the connectivity of the molecular system).
 
bool allowsPythonGILRelease () const override
 Whether the calculator has no underlying Python code and can therefore release the global interpreter lock in Python bindings.
 
- Public Member Functions inherited from Scine::Utils::CloneInterface< Utils::Abstract< MolecularMechanicsCalculator >, Core::Calculator >
std::shared_ptr
< Utils::Abstract
< MolecularMechanicsCalculator > > 
clone () const
 

Protected Attributes

std::unique_ptr< Utils::Settingssettings_
 
Utils::AtomCollection structure_
 
Utils::PropertyList requiredProperties_
 
Utils::Results results_
 
std::vector< std::list< int > > listsOfNeighbors_
 
std::vector< double > atomicCharges_
 

Detailed Description

Base class for the MM methods (currently: SFAM and GAFF).

Member Function Documentation

std::shared_ptr< Core::State > Scine::MolecularMechanics::MolecularMechanicsCalculator::getState ( ) const
final

Implements Core::StateHandableObject::getState().

Returns
std::shared_ptr<Core::State> The current state
std::unique_ptr< Utils::AtomCollection > Scine::MolecularMechanics::MolecularMechanicsCalculator::getStructure ( ) const
override

Gets the molecular structure as a const Utils::AtomCollection&.

Returns
a const Utils::AtomCollection&.
void Scine::MolecularMechanics::MolecularMechanicsCalculator::loadState ( std::shared_ptr< Core::State )
final

Implements Core::StateHandableObject::loadState().

Parameters
stateThe new state.
void Scine::MolecularMechanics::MolecularMechanicsCalculator::modifyPositions ( Utils::PositionCollection  newPositions)
override

Allows to modify the positions of the underlying Utils::AtomCollection.

Parameters
newPositionsThe new positions to be assigned to the underlying Utils::AtomCollection.
Utils::Results & Scine::MolecularMechanics::MolecularMechanicsCalculator::results ( )
override

Accessor for the saved instance of Utils::Results.

Returns
Utils::Results& The results of the previous calculation.
const Utils::Results & Scine::MolecularMechanics::MolecularMechanicsCalculator::results ( ) const
override

Constant accessor for the Utils::Results.

Returns
const Utils::Results& The results of the previous calculation.
void Scine::MolecularMechanics::MolecularMechanicsCalculator::setRequiredProperties ( const Utils::PropertyList requiredProperties)
override

Sets the properties to calculate.

Parameters
requiredPropertiesA Utils::PropertyList, a sequence of bits that represent the properties that must be calculated.
Utils::Settings & Scine::MolecularMechanics::MolecularMechanicsCalculator::settings ( )
override

Accessor for the settings.

Returns
Utils::Settings& The settings.
const Utils::Settings & Scine::MolecularMechanics::MolecularMechanicsCalculator::settings ( ) const
override

Constant accessor for the settings.

Returns
const Utils::Settings& The settings.
bool Scine::MolecularMechanics::MolecularMechanicsCalculator::supportsMethodFamily ( const std::string &  methodFamily) const
override

Whether the calculator supports a method family.

Parameters
methodFamilyIdentifier for the method family.
Returns
Whether the calculator supports a method family.

The documentation for this class was generated from the following files: