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().

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

• TorsionPreferences.h