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Open-source cheminformatics and machine learning.
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Public Attributes | List of all members
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
 
double * distMat
 
ETKDGForceConsts::Params forceConsts
 

Detailed Description

Definition at line 58 of file TorsionPreferences.h.

Member Data Documentation

◆ angles

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

Definition at line 64 of file TorsionPreferences.h.

Referenced by DistGeom::construct3DImproperForceField().

◆ atomNums

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

Definition at line 65 of file TorsionPreferences.h.

Referenced by DistGeom::construct3DImproperForceField().

◆ bonds

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

Definition at line 63 of file TorsionPreferences.h.

◆ boundsMatForceScaling

double ForceFields::CrystalFF::CrystalFFDetails::boundsMatForceScaling

Definition at line 66 of file TorsionPreferences.h.

◆ constrainedAtoms

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

Definition at line 67 of file TorsionPreferences.h.

◆ distMat

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

Definition at line 68 of file TorsionPreferences.h.

◆ expTorsionAngles

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

Definition at line 61 of file TorsionPreferences.h.

◆ expTorsionAtoms

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

Definition at line 59 of file TorsionPreferences.h.

◆ forceConsts

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

Definition at line 69 of file TorsionPreferences.h.

◆ improperAtoms

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

Definition at line 62 of file TorsionPreferences.h.

Referenced by DistGeom::construct3DImproperForceField().

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