A light-weight atom representation to facilitate json serialization of IAtom. More...

Collaboration diagram for denoptim.json.LWAtom:

Public Member Functions
	LWAtom (String elSymbol, Point3d p3d)
	Constructor. More...

IAtom	toIAtom ()
	Returns a CDK representation of this center. More...

Protected Attributes
String	elSymbol = ""
	The elemental symbol of this center, i.e., an atom or a pseudo-atom. More...

Point3d	p3d = null
	Cartesian coordinates of this center. More...

Detailed Description

A light-weight atom representation to facilitate json serialization of IAtom.

Author: Marco Foscato

Definition at line 36 of file LWAtom.java.

Constructor & Destructor Documentation

◆ LWAtom()

denoptim.json.LWAtom.LWAtom	(	String	elSymbol,
		Point3d	p3d
	)

Constructor.

Parameters

elSymbol	the elemental symbol
p3d	the Cartesian coordinated of this center

Definition at line 55 of file LWAtom.java.

References denoptim.json.LWAtom.elSymbol, and denoptim.json.LWAtom.p3d.

Member Function Documentation

◆ toIAtom()

IAtom denoptim.json.LWAtom.toIAtom ( )

Returns a CDK representation of this center.

Returns: a CDK representation of this center.

Definition at line 67 of file LWAtom.java.

References denoptim.json.LWAtom.elSymbol, denoptim.utils.MoleculeUtils.isElement(), and denoptim.json.LWAtom.p3d.

Referenced by denoptim.json.IAtomContainerDeserializer.deserialize().

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Member Data Documentation

◆ elSymbol

String denoptim.json.LWAtom.elSymbol = ""

protected

The elemental symbol of this center, i.e., an atom or a pseudo-atom.

Definition at line 41 of file LWAtom.java.

Referenced by denoptim.json.LWAtom.LWAtom(), and denoptim.json.LWAtom.toIAtom().

◆ p3d

Point3d denoptim.json.LWAtom.p3d = null

protected

Cartesian coordinates of this center.

Definition at line 46 of file LWAtom.java.