stormm::chemistry::CoupledEdit Struct Reference

A pairing of some process (a ConformationEdit, being a rotation about a bond, flipping groups across an isomeric cis-trans bond, or inversion of a chiral center) with an integer index to indicate its association with some list or group. This struct serves the SynthesisPermutor (see synthesis_permutor.h and the synthesis namespace) as well as the IsomerPlan object (see above). In Hybrid objects, it is transmutable with int2. More...

#include <chemical_features.h>

Public Member Functions
CoupledEdit	operator= (const int2 &other)
	Overload the assignment operator to permit communication back and forth with int2.
	CoupledEdit ()
	CoupledEdit (ConformationEdit edit_in, int index_in)
	CoupledEdit (int2 data_in)
	CoupledEdit (const CoupledEdit &original)=default
	The copy and move constructors, as well as assignment operators, can take their default forms.
	CoupledEdit (CoupledEdit &&original)=default
CoupledEdit &	operator= (const CoupledEdit &other)=default
CoupledEdit &	operator= (CoupledEdit &&other)=default

Public Attributes
ConformationEdit	edit
int	index
	Index of the connected feature from whatever appropriate list.

Detailed Description

A pairing of some process (a ConformationEdit, being a rotation about a bond, flipping groups across an isomeric cis-trans bond, or inversion of a chiral center) with an integer index to indicate its association with some list or group. This struct serves the SynthesisPermutor (see synthesis_permutor.h and the synthesis namespace) as well as the IsomerPlan object (see above). In Hybrid objects, it is transmutable with int2.

Constructor & Destructor Documentation

CoupledEdit()

stormm::chemistry::CoupledEdit::CoupledEdit

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An explicit statement of the default constructor, plus additional constructors based on the related int2 type.

Member Data Documentation

edit

ConformationEdit stormm::chemistry::CoupledEdit::edit

The process (this will put the index in context: does it apply to a connected rotatable bond, cis-trans bond, or a chiral center?

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

• src/Chemistry/chemical_features.h
• src/Chemistry/chemical_features.cpp