AddBondLength Class Reference

AddBondLength adds length property to bonds, each of them connects two atoms. More...

#include <add_bond_length.h>

Inheritance diagram for AddBondLength:

Collaboration diagram for AddBondLength:

Public Member Functions
	AddBondLength (const ElPtr &elem)
	Constructor of AddBondLength 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

AddBondLength adds length property to bonds, each of them connects two atoms.

An object of this class computes distances between pairs of atoms connected with bonds, and then adds these distances to the bonds as their length property. The object of this class takes an Element object for atoms as ext_generator, and is appended to an Element object for bonds using its Element::append_updater.

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

Definition at line 27 of file add_bond_length.h.

Constructor & Destructor Documentation

AddBondLength()

AddBondLength::AddBondLength

(

const ElPtr &

elem

)

Constructor of AddBondLength class.

Parameters

elem	An Element object containing atoms data. This parameter is assigned to ext_generator. Required property id : integer xu : float yu : float zu : float

Definition at line 16 of file add_bond_length.cpp.

Member Function Documentation

compute_impl()

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

overrideprotectedvirtual

This method overrides Updater::compute_impl.

Property to be added

• length : float

Required property

• atom1-id : integer
• atom2-id : integer

Implements Updater.

Definition at line 24 of file add_bond_length.cpp.

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

• src/adders/add_bond_length.h
• src/adders/add_bond_length.cpp