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//
// Copyright (C) 2017-2023 Sereina Riniker and other RDKit contributors
//
// @@ 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>
#include <string>
#include <memory>
#include <boost/dynamic_bitset.hpp>
namespace RDKit {
class ROMol;
} // namespace RDKit
namespace ForceFields {
namespace CrystalFF {
//! A structure used to the experimental torsion patterns
struct RDKIT_FORCEFIELDHELPERS_EXPORT ExpTorsionAngle {
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];
};
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;
double boundsMatForceScaling;
boost::dynamic_bitset<> constrainedAtoms;
};
//! Get the experimental torsional angles in a molecule
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(
const RDKit::ROMol &mol, CrystalFFDetails &details,
bool useExpTorsions = false, bool useSmallRingTorsions = false,
bool useMacrocycleTorsions = false, bool useBasicKnowledge = false,
unsigned int version = 1, bool verbose = false);
//! \overload
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(
const RDKit::ROMol &mol, CrystalFFDetails &details,
std::vector<std::tuple<unsigned int, std::vector<unsigned int>,
const ExpTorsionAngle *>> &torsionBonds,
bool useExpTorsions = false, bool useSmallRingTorsions = false,
bool useMacrocycleTorsions = false, bool useBasicKnowledge = false,
unsigned int version = 1, bool verbose = false);
} // namespace CrystalFF
} // namespace ForceFields
#endif
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