RDKit::DGeomHelpers::InternalCoordinates Struct Reference

#include <ZMatrixBuilder.h>

Public Member Functions
	InternalCoordinates (unsigned int numBonds)

Public Attributes
TorsionInfo	torsionRange
BondAngleInfo	angles
BondLengthInfo	lengths

Detailed Description

A struct to store internal coordinates by unified ids through the ids from the invovled bonds

Definition at line 29 of file ZMatrixBuilder.h.

Constructor & Destructor Documentation

InternalCoordinates()

RDKit::DGeomHelpers::InternalCoordinates::InternalCoordinates ( unsigned int numBonds )

inline

Definition at line 33 of file ZMatrixBuilder.h.

References angles, lengths, and torsionRange.

Member Data Documentation

angles

BondAngleInfo RDKit::DGeomHelpers::InternalCoordinates::angles

Definition at line 31 of file ZMatrixBuilder.h.

Referenced by InternalCoordinates().

lengths

BondLengthInfo RDKit::DGeomHelpers::InternalCoordinates::lengths

Definition at line 32 of file ZMatrixBuilder.h.

Referenced by InternalCoordinates().

torsionRange

TorsionInfo RDKit::DGeomHelpers::InternalCoordinates::torsionRange

Definition at line 30 of file ZMatrixBuilder.h.

Referenced by InternalCoordinates().

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

• ZMatrixBuilder.h