TorsionPreferences.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <string>
#include <utility>
#include <memory>
#include <tuple>
#include <variant>
#include <boost/dynamic_bitset.hpp>
#include <GraphMol/DistGeomHelpers/BoundsMatrixBuilder.h>
#include <GraphMol/DistGeomHelpers/ZMatrixBuilder.h>

Go to the source code of this file.

Classes
struct	ForceFields::CrystalFF::ExpTorsionAngle
	A structure used to the experimental torsion patterns. More...
struct	ForceFields::CrystalFF::GaussianExpTorsionAngle
struct	ForceFields::CrystalFF::ETKDGForceConsts::Params
struct	ForceFields::CrystalFF::CrystalFFDetails

Namespaces
namespace	RDKit
	Std stuff.
namespace	ForceFields
namespace	ForceFields::CrystalFF
namespace	ForceFields::CrystalFF::ETKDGForceConsts
namespace	ForceFields::CrystalFF::ETKDGForceConsts::SEQ
namespace	ForceFields::CrystalFF::ETKDGForceConsts::AIO

Concepts
concept	ForceFields::CrystalFF::TorsionAngleType

Typedefs
using	ForceFields::CrystalFF::CosineExp_T = std::pair<std::vector<int>, std::vector<double>>
using	ForceFields::CrystalFF::GaussianExp_T
using	ForceFields::CrystalFF::TorsionLookup = std::vector<std::vector<double>>
using	ForceFields::CrystalFF::TorsionParamVariant = std::variant<CosineExp_T, GaussianExp_T>
using	ForceFields::CrystalFF::TorsionAnglePtrVariant

Enumerations
enum class	ForceFields::CrystalFF::TorsionParamKind { ForceFields::CrystalFF::Cosine , ForceFields::CrystalFF::Gaussian }

Functions
RDKIT_FORCEFIELDHELPERS_EXPORT void	ForceFields::CrystalFF::getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=2, bool verbose=false)
	Get the experimental torsional angles in a molecule.
RDKIT_FORCEFIELDHELPERS_EXPORT void	ForceFields::CrystalFF::getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, std::vector< std::tuple< unsigned int, std::vector< unsigned int >, TorsionAnglePtrVariant > > &torsionBonds, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=2, bool verbose=false)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
RDKIT_FORCEFIELDHELPERS_EXPORT void	ForceFields::CrystalFF::populateRefTable (CrystalFFDetails &details)

Variables
constexpr Params	ForceFields::CrystalFF::ETKDGForceConsts::SEQ::Cosine
constexpr Params	ForceFields::CrystalFF::ETKDGForceConsts::SEQ::Gaussian
constexpr Params	ForceFields::CrystalFF::ETKDGForceConsts::AIO::Cosine
constexpr Params	ForceFields::CrystalFF::ETKDGForceConsts::AIO::Gaussian