Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MolecularMechanics::GaffMolecularMechanicsCalculator Class Referencefinal

Calculator for the GAFF Molecular Mechanics method. More...

#include <GaffMolecularMechanicsCalculator.h>

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

Public Member Functions

 GaffMolecularMechanicsCalculator ()
 Constructor.
 
 ~GaffMolecularMechanicsCalculator () override=default
 Default Destructor.
 
 GaffMolecularMechanicsCalculator (const GaffMolecularMechanicsCalculator &rhs)
 Copy Constructor.
 
void setStructure (const Utils::AtomCollection &structure) override
 Changes the molecular structure to calculate. More...
 
const Utils::Resultscalculate (std::string description) override
 The main function running calculations. More...
 
std::string name () const override
 Getter for the name of the Calculator. More...
 
- Public Member Functions inherited from Scine::Utils::CloneInterface< GaffMolecularMechanicsCalculator, MolecularMechanicsCalculator, Core::Calculator >
std::shared_ptr
< GaffMolecularMechanicsCalculator
clone () const
 

Static Public Attributes

static constexpr const char * model = "GAFF"
 

Friends

class Qmmm::InteractionTermEliminator
 

Detailed Description

Calculator for the GAFF Molecular Mechanics method.

Note: First call the constructor, then set parameter and connectivity files in the settings and after that one can call "setStructure", because "setStructure" does the initialization, which reads in the parameters and connectivity from the previously specified files.

Member Function Documentation

const Utils::Results & Scine::MolecularMechanics::GaffMolecularMechanicsCalculator::calculate ( std::string  description)
override

The main function running calculations.

Parameters
descriptionThe calculation description.
Returns
Utils::Result Return the result of the calculation. The object contains the properties that were given as requirement by the Calculator::setRequiredProperties function.
std::string Scine::MolecularMechanics::GaffMolecularMechanicsCalculator::name ( ) const
override

Getter for the name of the Calculator.

Returns
Returns the name of the Calculator.
void Scine::MolecularMechanics::GaffMolecularMechanicsCalculator::setStructure ( const Utils::AtomCollection structure)
override

Changes the molecular structure to calculate.

Parameters
structureA new Utils::AtomCollection to save.

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