ForceFields::CrystalFF::ExpTorsionAngle Struct Reference

A structure used to the experimental torsion patterns. More...

#include <TorsionPreferences.h>

Public Attributes
unsigned int	torsionIdx
std::string	smarts
std::vector< double >	V
std::vector< int >	signs
std::unique_ptr< const RDKit::ROMol >	dp_pattern
unsigned int	idx [4]

Detailed Description

A structure used to the experimental torsion patterns.

Definition at line 26 of file TorsionPreferences.h.

Member Data Documentation

dp_pattern

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

Definition at line 31 of file TorsionPreferences.h.

idx

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

Definition at line 32 of file TorsionPreferences.h.

signs

std::vector<int> ForceFields::CrystalFF::ExpTorsionAngle::signs

Definition at line 30 of file TorsionPreferences.h.

smarts

std::string ForceFields::CrystalFF::ExpTorsionAngle::smarts

Definition at line 28 of file TorsionPreferences.h.

torsionIdx

unsigned int ForceFields::CrystalFF::ExpTorsionAngle::torsionIdx

Definition at line 27 of file TorsionPreferences.h.

V

std::vector<double> ForceFields::CrystalFF::ExpTorsionAngle::V

Definition at line 29 of file TorsionPreferences.h.

---

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

• TorsionPreferences.h