AddDihedralAngle Class Reference

AddDihedralAngle adds dihedral-angle property to dehedrals, each of them is defined by four consecutive atoms. More...

#include <add_dihedral_angle.h>

Inheritance diagram for AddDihedralAngle:

Collaboration diagram for AddDihedralAngle:

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

AddDihedralAngle adds dihedral-angle property to dehedrals, each of them is defined by four consecutive atoms.

An object of this class computes dihedral angles defined by four consecutive atoms, (angles between two planes defined the first three atoms and the last three atoms), and then adds these dihedral angles (in degree) to the dihedrals as their dihedral-angle property. The object of this class takes an Element object for atoms as ext_generator, and is appended to an Element object for dihedrals using its Element::append_updater.

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

Definition at line 29 of file add_dihedral_angle.h.

Constructor & Destructor Documentation

AddDihedralAngle()

AddDihedralAngle::AddDihedralAngle

(

const ElPtr &

elem

)

Constructor of AddDihedralAngle 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_dihedral_angle.cpp.

Member Function Documentation

compute_impl()

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

overrideprotectedvirtual

This method overrides Updater::compute_impl.

Property to be added

• dihedral-angle : float

Required property

• atom1-id : integer
• atom2-id : integer
• atom3-id : integer
• atom4-id : integer

Implements Updater.

Definition at line 24 of file add_dihedral_angle.cpp.

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

• src/adders/add_dihedral_angle.h
• src/adders/add_dihedral_angle.cpp