RDKit: ForceFields::CrystalFF::CrystalFFDetails Struct Reference

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ForceFields::CrystalFF::CrystalFFDetails Struct Reference

`#include <TorsionPreferences.h>`

## Public Attributes
std::vector< std::vector< int > > | expTorsionAtoms
std::vector< std::pair< std::vector< int >, std::vector< double > > > | expTorsionAngles
std::vector< std::vector< int > > | improperAtoms
std::vector< std::pair< int, int > > | bonds
std::vector< std::vector< int > > | angles
std::vector< int > | atomNums
double | boundsMatForceScaling
boost::dynamic_bitset | constrainedAtoms

## Detailed Description

Definition at line 35 of file TorsionPreferences.h.

## Member Data Documentation

## ◆ angles

std::vector<std::vector<int> > ForceFields::CrystalFF::CrystalFFDetails::angles

Definition at line 41 of file TorsionPreferences.h.

Referenced by DistGeom::construct3DImproperForceField().

## ◆ atomNums

std::vector<int> ForceFields::CrystalFF::CrystalFFDetails::atomNums

Definition at line 42 of file TorsionPreferences.h.

Referenced by DistGeom::construct3DImproperForceField().

## ◆ bonds

std::vector<std::pair<int, int> > ForceFields::CrystalFF::CrystalFFDetails::bonds

Definition at line 40 of file TorsionPreferences.h.

## ◆ boundsMatForceScaling

double ForceFields::CrystalFF::CrystalFFDetails::boundsMatForceScaling

Definition at line 43 of file TorsionPreferences.h.

## ◆ constrainedAtoms

boost::dynamic_bitset ForceFields::CrystalFF::CrystalFFDetails::constrainedAtoms

Definition at line 44 of file TorsionPreferences.h.

## ◆ expTorsionAngles

std::vector<std::pair<std::vector<int>, std::vector<double> > > ForceFields::CrystalFF::CrystalFFDetails::expTorsionAngles

Definition at line 38 of file TorsionPreferences.h.

## ◆ expTorsionAtoms

std::vector<std::vector<int> > ForceFields::CrystalFF::CrystalFFDetails::expTorsionAtoms

Definition at line 36 of file TorsionPreferences.h.

## ◆ improperAtoms

std::vector<std::vector<int> > ForceFields::CrystalFF::CrystalFFDetails::improperAtoms

Definition at line 39 of file TorsionPreferences.h.

Referenced by DistGeom::construct3DImproperForceField().

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

- TorsionPreferences.h