AddBondAngle Class Reference

AddBondAngle adds angle property to bond-angles, each of them is defined by three consecutive atoms. More...

#include <add_bond_angle.h>

Inheritance diagram for AddBondAngle:

Collaboration diagram for AddBondAngle:

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

AddBondAngle adds angle property to bond-angles, each of them is defined by three consecutive atoms.

An object of this class computes angles defined by three consecutive atoms, (in other words, angles between two adjacent bonds), and then adds these angles (in degree) to the bond-angles as their angle property. The object of this class takes an Element object for atoms as ext_generator, and is appended to an Element object for bond- angles using its Element::append_updater.

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

Definition at line 28 of file add_bond_angle.h.

Constructor & Destructor Documentation

AddBondAngle()

AddBondAngle::AddBondAngle

(

const ElPtr &

elem

)

Constructor of AddBondAngle 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 18 of file add_bond_angle.cpp.

Member Function Documentation

compute_impl()

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

overrideprotectedvirtual

This method overrides Updater::compute_impl.

Property to be added

• angle : float

Required property

• atom1-id : integer
• atom2-id : integer
• atom3-id : integer

Implements Updater.

Definition at line 26 of file add_bond_angle.cpp.

Here is the call graph for this function:

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

• src/adders/add_bond_angle.h
• src/adders/add_bond_angle.cpp