AddGyrationRadius adds gyration radius to an Element object. More...

#include <add_gyration_radius.h>

Inheritance diagram for AddGyrationRadius:

Collaboration diagram for AddGyrationRadius:

Public Member Functions
ShPtr< AddGyrationRadius >	with_sqrted (bool add_sqrted_=true)
	Enable to compute gyration radius (by default, only square of gyration radius is computed). 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...

Private Attributes
bool	add_sqrted = false

Additional Inherited Members
Protected Attributes inherited from Updater
ShPtr< Generator >	ext_generator

Detailed Description

AddGyrationRadius adds gyration radius to an Element object.

This class computes radius of gyration of an Element object (such as one containing data for molecules) from its inertia moment.

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

Definition at line 23 of file add_gyration_radius.h.

Member Function Documentation

◆ compute_impl()

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

overrideprotectedvirtual

This method overrides Updater::compute_impl.

Property to be added

Rg^2 : float
Rg^2(y+z) : float
Rg^2(z+x) : float
Rg^2(x+y) : float
Rg^2(x) : float
Rg^2(y) : float
Rg^2(z) : float
Rg : float (optional)
Rg(y+z) : float (optional)
Rg(z+x) : float (optional)
Rg(x+y) : float (optional)
Rg(x) : float (optional)
Rg(y) : float (optional)
Rg(z) : float (optional)

Required property

mass : float
I_xx : float
I_yy : float
I_zz : float

Implements Updater.

Definition at line 13 of file add_gyration_radius.cpp.

◆ with_sqrted()

ShPtr< AddGyrationRadius > AddGyrationRadius::with_sqrted ( bool add_sqrted_ = true )

Enable to compute gyration radius (by default, only square of gyration radius is computed).

Parameters

add_sqrted_ A boolean, whether gyration radius is computed or not (default is true).

Returns: Shared pointer to this object.

Please be careful not to call this method in a multithreading context because it is thread-unsafe.

Definition at line 53 of file add_gyration_radius.cpp.

Here is the caller graph for this function:

Member Data Documentation

◆ add_sqrted

bool AddGyrationRadius::add_sqrted = false

private

Whether gyration radius (not squared) is computed (default is false). Note that an average gyration radius should be computed by square rooting an averaged square of the gyration radius, not averaging the gyration radius itself.

Definition at line 30 of file add_gyration_radius.h.

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

src/adders/add_gyration_radius.h
src/adders/add_gyration_radius.cpp

Public Member Functions

Protected Member Functions