RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
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::ROMoldp_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: