RDKit
Open-source cheminformatics and machine learning.
TorsionPreferences.h
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1 //
2 // Copyright (C) 2017 Sereina Riniker
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #include <RDGeneral/export.h>
11 #ifndef _RD_TORSIONPREFERENCES_H_
12 #define _RD_TORSIONPREFERENCES_H_
13 #include <vector>
14 
15 namespace RDKit {
16 class ROMol;
17 } // namespace RDKit
18 
19 namespace ForceFields {
20 namespace CrystalFF {
22  std::vector<std::vector<int>> expTorsionAtoms;
23  std::vector<std::pair<std::vector<int>, std::vector<double>>>
25  std::vector<std::vector<int>> improperAtoms;
26  std::vector<std::pair<int, int>> bonds;
27  std::vector<std::vector<int>> angles;
28  std::vector<int> atomNums;
29 };
30 
31 //! Get the experimental torsional angles in a molecule
33  const RDKit::ROMol &mol, CrystalFFDetails &details,
34  bool useExpTorsions = false, bool useBasicKnowledge = false,
35  unsigned int version = 1, bool verbose = false);
36 } // namespace CrystalFF
37 } // namespace ForceFields
38 
39 #endif
ForceFields::CrystalFF::CrystalFFDetails::angles
std::vector< std::vector< int > > angles
Definition: TorsionPreferences.h:27
ForceFields::CrystalFF::getExperimentalTorsions
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
Get the experimental torsional angles in a molecule.
ForceFields::CrystalFF::CrystalFFDetails::improperAtoms
std::vector< std::vector< int > > improperAtoms
Definition: TorsionPreferences.h:25
ForceFields::CrystalFF::CrystalFFDetails::atomNums
std::vector< int > atomNums
Definition: TorsionPreferences.h:28
ForceFields::CrystalFF::CrystalFFDetails::expTorsionAtoms
std::vector< std::vector< int > > expTorsionAtoms
Definition: TorsionPreferences.h:22
RDKit::ROMol
Definition: ROMol.h:171
ForceFields
Definition: TorsionAngleM6.h:24
ForceFields::CrystalFF::CrystalFFDetails
Definition: TorsionPreferences.h:21
RDKit
Std stuff.
Definition: Atom.h:30
ForceFields::CrystalFF::CrystalFFDetails::bonds
std::vector< std::pair< int, int > > bonds
Definition: TorsionPreferences.h:26
RDKIT_FORCEFIELDHELPERS_EXPORT
#define RDKIT_FORCEFIELDHELPERS_EXPORT
Definition: export.h:268
ForceFields::CrystalFF::CrystalFFDetails::expTorsionAngles
std::vector< std::pair< std::vector< int >, std::vector< double > > > expTorsionAngles
Definition: TorsionPreferences.h:24
export.h