StaMolecules Class Reference

StaMolecules sets properties for molecules using atoms forming the molecules. More...

#include <sta_molecules.h>

Inheritance diagram for StaMolecules:

Collaboration diagram for StaMolecules:

Public Member Functions
	StaMolecules (const ElPtr &el_atoms)
	Constructor of StaMolecules class. More...
Public Member Functions inherited from Starter
	Updater ()=default
	Constructor of Updater class. More...
Public Member Functions inherited from Updater
	Updater ()=default
	Constructor of Updater class. More...
void	compute (const ElPtr &elem, const int elementid, Json &data)
	Managing computation to update Element::data. More...
void	remove_from_skippable_elementids (const int elementid)
	Remove Element::elementid from skippable_elementids. More...
const ShPtr< Generator > &	get_ext_generator ()
	Get ext_generator of this object. More...

Protected Member Functions
virtual void	compute_impl (Json &data, JsonToVoidFunc check_required_keys, JsonToBoolFunc check_optional_keys) override
	This method overrides Updater::compute_impl. More...
Protected Member Functions inherited from Starter
virtual void	compute_body (const ElPtr &elem, Json &data) override
	Compute or parse properties and set them to Element::data given as a mutable reference. More...
Protected Member Functions inherited from Updater
virtual void	compute_common (const ElPtr &elem, Json &data)
	Common part of compute_body. More...

Additional Inherited Members
Protected Attributes inherited from Updater
ShPtr< Generator >	ext_generator
Static Protected Attributes inherited from Starter
static const bool	do_sorting_by_id = true

Detailed Description

StaMolecules sets properties for molecules using atoms forming the molecules.

An object of this class owns an Element object for atoms forming molecules to be computed. Note that if molecular types are required elsewhere, you need to add type property using an Adder's subclass object, such as an AddMap object.

About usage in Python, please see pybind::py_sta_molecules.

Definition at line 27 of file sta_molecules.h.

Constructor & Destructor Documentation

StaMolecules()

StaMolecules::StaMolecules

(

const ElPtr &

el_atoms

)

Constructor of StaMolecules class.

Parameters

el_atoms

An Element object for atoms forming molecules to be created. This parameter is assigned to ext_generator. Required property id : integer mol : integer

Definition at line 13 of file sta_molecules.cpp.

Member Function Documentation

compute_impl()

void StaMolecules::compute_impl ( Json &  data, JsonToVoidFunc  check_required_keys, JsonToBoolFunc  check_optional_keys  )

overrideprotectedvirtual

This method overrides Updater::compute_impl.

Property to be added

• id : integer
• atom-ids : array of integers

Implements Updater.

Definition at line 21 of file sta_molecules.cpp.

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

• src/starters/sta_molecules.h
• src/starters/sta_molecules.cpp