ForceFields::CrystalFF::CrystalFFDetails Struct Reference

#include <TorsionPreferences.h>

Public Attributes
TorsionParamKind	torsionParamKind {TorsionParamKind::Cosine}
std::vector< std::vector< int > >	expTorsionAtoms
std::vector< TorsionParamVariant >	expTorsionAngles
std::vector< std::size_t >	torsionIdx
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
double *	distMat
ETKDGForceConsts::Params	forceConsts
std::vector< RDKit::DGeomHelpers::Path14Configuration >	path14Configs
TorsionLookup	phiToEnergy
TorsionLookup	phiToGrad
std::unique_ptr< RDKit::DGeomHelpers::InternalCoordinates >	internalCoords

Detailed Description

Definition at line 108 of file TorsionPreferences.h.

Member Data Documentation

angles

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

Definition at line 115 of file TorsionPreferences.h.

Referenced by DistGeom::construct3DImproperForceField().

atomNums

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

Definition at line 116 of file TorsionPreferences.h.

Referenced by DistGeom::construct3DImproperForceField().

bonds

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

Definition at line 114 of file TorsionPreferences.h.

boundsMatForceScaling

double ForceFields::CrystalFF::CrystalFFDetails::boundsMatForceScaling

Definition at line 117 of file TorsionPreferences.h.

constrainedAtoms

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

Definition at line 118 of file TorsionPreferences.h.

distMat

double* ForceFields::CrystalFF::CrystalFFDetails::distMat

Definition at line 119 of file TorsionPreferences.h.

expTorsionAngles

std::vector<TorsionParamVariant> ForceFields::CrystalFF::CrystalFFDetails::expTorsionAngles

Definition at line 111 of file TorsionPreferences.h.

expTorsionAtoms

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

Definition at line 110 of file TorsionPreferences.h.

forceConsts

ETKDGForceConsts::Params ForceFields::CrystalFF::CrystalFFDetails::forceConsts

Definition at line 120 of file TorsionPreferences.h.

improperAtoms

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

Definition at line 113 of file TorsionPreferences.h.

Referenced by DistGeom::construct3DImproperForceField().

internalCoords

std::unique_ptr<RDKit::DGeomHelpers::InternalCoordinates> ForceFields::CrystalFF::CrystalFFDetails::internalCoords

Definition at line 124 of file TorsionPreferences.h.

path14Configs

std::vector<RDKit::DGeomHelpers::Path14Configuration> ForceFields::CrystalFF::CrystalFFDetails::path14Configs

Definition at line 121 of file TorsionPreferences.h.

phiToEnergy

TorsionLookup ForceFields::CrystalFF::CrystalFFDetails::phiToEnergy

Definition at line 122 of file TorsionPreferences.h.

phiToGrad

TorsionLookup ForceFields::CrystalFF::CrystalFFDetails::phiToGrad

Definition at line 123 of file TorsionPreferences.h.

torsionIdx

std::vector<std::size_t> ForceFields::CrystalFF::CrystalFFDetails::torsionIdx

Definition at line 112 of file TorsionPreferences.h.

torsionParamKind

TorsionParamKind ForceFields::CrystalFF::CrystalFFDetails::torsionParamKind {TorsionParamKind::Cosine}

Definition at line 109 of file TorsionPreferences.h.

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

• TorsionPreferences.h