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RDKit
Open-source cheminformatics and machine learning.
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#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 |
Definition at line 21 of file TorsionPreferences.h.
std::vector<std::vector<int> > ForceFields::CrystalFF::CrystalFFDetails::angles |
Definition at line 27 of file TorsionPreferences.h.
std::vector<int> ForceFields::CrystalFF::CrystalFFDetails::atomNums |
Definition at line 28 of file TorsionPreferences.h.
std::vector<std::pair<int, int> > ForceFields::CrystalFF::CrystalFFDetails::bonds |
Definition at line 26 of file TorsionPreferences.h.
std::vector<std::pair<std::vector<int>, std::vector<double> > > ForceFields::CrystalFF::CrystalFFDetails::expTorsionAngles |
Definition at line 24 of file TorsionPreferences.h.
std::vector<std::vector<int> > ForceFields::CrystalFF::CrystalFFDetails::expTorsionAtoms |
Definition at line 22 of file TorsionPreferences.h.
std::vector<std::vector<int> > ForceFields::CrystalFF::CrystalFFDetails::improperAtoms |
Definition at line 25 of file TorsionPreferences.h.