ForceFields::CrystalFF::GaussianExpTorsionAngle Struct Reference

#include <TorsionPreferences.h>

Public Attributes
std::size_t	torsionIdx
std::string	smarts
std::vector< double >	heights
std::vector< double >	positions
std::vector< double >	widths
std::unique_ptr< const RDKit::ROMol >	dp_pattern
unsigned int	idx [4]

Detailed Description

Definition at line 40 of file TorsionPreferences.h.

Member Data Documentation

dp_pattern

std::unique_ptr<const RDKit::ROMol> ForceFields::CrystalFF::GaussianExpTorsionAngle::dp_pattern

Definition at line 46 of file TorsionPreferences.h.

heights

std::vector<double> ForceFields::CrystalFF::GaussianExpTorsionAngle::heights

Definition at line 43 of file TorsionPreferences.h.

idx

unsigned int ForceFields::CrystalFF::GaussianExpTorsionAngle::idx[4]

Definition at line 47 of file TorsionPreferences.h.

positions

std::vector<double> ForceFields::CrystalFF::GaussianExpTorsionAngle::positions

Definition at line 44 of file TorsionPreferences.h.

smarts

std::string ForceFields::CrystalFF::GaussianExpTorsionAngle::smarts

Definition at line 42 of file TorsionPreferences.h.

torsionIdx

std::size_t ForceFields::CrystalFF::GaussianExpTorsionAngle::torsionIdx

Definition at line 41 of file TorsionPreferences.h.

widths

std::vector<double> ForceFields::CrystalFF::GaussianExpTorsionAngle::widths

Definition at line 45 of file TorsionPreferences.h.

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

• TorsionPreferences.h