TorsionPreferences.h
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//
// Copyright (C) 2017 Sereina Riniker
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef _RD_TORSIONPREFERENCES_H_
#define _RD_TORSIONPREFERENCES_H_
#include <vector>
namespace RDKit {
class ROMol;
} // namespace RDKit
namespace ForceFields {
namespace CrystalFF {
struct CrystalFFDetails {
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;
};
//! Get the experimental torsional angles in a molecule
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(
const RDKit::ROMol &mol, CrystalFFDetails &details,
bool useExpTorsions = false, bool useBasicKnowledge = false,
unsigned int version = 1, bool verbose = false);
} // namespace CrystalFF
} // namespace ForceFields
#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