AddCoMPosition Class Reference

AddCoMPosition adds center of mass to an Element object as its unwrapped position. More...

#include <add_com_position.h>

Inheritance diagram for AddCoMPosition:

Collaboration diagram for AddCoMPosition:

Public Member Functions
	AddCoMPosition (const ElPtr &elem)
	Constructor of AddCoMPosition class. More...
Public Member Functions inherited from Adder
	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 Adder
virtual void	compute_body (const ElPtr &elem, Json &data) override
	Compute properties and add 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

Detailed Description

AddCoMPosition adds center of mass to an Element object as its unwrapped position.

An object of this class computes center of mass of a parent Element object from unwrapped positions for a child Element object, and adds it to the parent object as its unwrapped position. The object of this class owns the child object as ext_generator, and is appended to the parent object using its Element::append_updater. An example of child is an Element object containing data for atoms, and an example of parent is an Element object containing data for molecules.

The terms child and parent are used because a parent object consists of a child object. In terms of time series, however, the child is created earlier than the parent.

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

Definition at line 35 of file add_com_position.h.

Constructor & Destructor Documentation

AddCoMPosition()

AddCoMPosition::AddCoMPosition

(

const ElPtr &

elem

)

Constructor of AddCoMPosition class.

Parameters

elem	A child Element object. This parameter is assigned to ext_generator. Required property id : integer mass : float xu : float yu : float zu : float

Definition at line 16 of file add_com_position.cpp.

Member Function Documentation

compute_impl()

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

overrideprotectedvirtual

This method overrides Updater::compute_impl.

Property to be added

• mass : float
• xu : float
• yu : float
• zu : float

Required property

• atom-ids : array of integers
• atom-weights : array of floats (optional)

Implements Updater.

Definition at line 24 of file add_com_position.cpp.

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

• src/adders/add_com_position.h
• src/adders/add_com_position.cpp