BoundsMatrixBuilderDetails.h File Reference

#include "DistGeom/ZMatrixUtils.h"
#include "RDGeneral/Invariant.h"
#include <vector>
#include <optional>
#include <ranges>
#include <algorithm>

Go to the source code of this file.

Classes
struct	RDKit::DGeomHelpers::TorsionValue
struct	RDKit::DGeomHelpers::Path14Configuration
	A structure used to store planar 14 paths - cis/trans. More...
struct	RDKit::DGeomHelpers::Bounds

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::DGeomHelpers

Macros
#define	M_PI   3.14159265358979323846

Typedefs
using	RDKit::DGeomHelpers::PATH14_VECT = std::vector<Path14Configuration>

Enumerations
enum class	RDKit::DGeomHelpers::TorsionType {   RDKit::DGeomHelpers::CIS = 0 , RDKit::DGeomHelpers::TRANS , RDKit::DGeomHelpers::FLEXIBLE , RDKit::DGeomHelpers::CUSTOM ,   RDKit::DGeomHelpers::CISTRANS }
enum class	RDKit::DGeomHelpers::Type14 {   RDKit::DGeomHelpers::IN_CHAIN , RDKit::DGeomHelpers::IN_RING , RDKit::DGeomHelpers::TWO_IN_SAME_RING , RDKit::DGeomHelpers::TWO_IN_DIFF_RING ,   RDKit::DGeomHelpers::SHARE_RING_BOND , RDKit::DGeomHelpers::MACROCYCLE_TWO_IN_SAME_RING , RDKit::DGeomHelpers::MACROCYCLE_ALL_IN_SAME_RING }

Functions
DistGeom::TorsionRange	RDKit::DGeomHelpers::ringTorsion (const std::size_t rSize)
std::size_t	RDKit::DGeomHelpers::getUnifiedId (const unsigned int id1, const unsigned int id2, const unsigned int n)
std::size_t	RDKit::DGeomHelpers::getUnifiedId (const unsigned int id1, const unsigned int id2, const unsigned int id3, const unsigned int n)
template<unsigned int numBondIds>
auto	RDKit::DGeomHelpers::unifiedIdToBondIds (std::size_t id, const unsigned int n)
Bounds	RDKit::DGeomHelpers::merge (std::vector< Bounds > bounds)

Macro Definition Documentation

M_PI

#define M_PI   3.14159265358979323846

Definition at line 21 of file BoundsMatrixBuilderDetails.h.

Referenced by RDGeom::Point3D::angleTo(), RDDepict::computeSubAngle(), RDKit::MolDraw2D::drawArrow(), RDKit::MolDraw2D_detail::DrawShapeArrow::DrawShapeArrow(), MolTransforms::getAngleDeg(), MolTransforms::getDihedralDeg(), DistGeom::quantize(), RDKit::DGeomHelpers::ringTorsion(), RDDepict::rotationDir(), MolTransforms::setAngleDeg(), MolTransforms::setDihedralDeg(), RDGeom::Point2D::signedAngleTo(), RDGeom::Point3D::signedAngleTo(), DistGeom::TorsionRange::TorsionRange(), RDKit::DGeomHelpers::Path14Configuration::toTorsionRange(), and DistGeom::TorsionRange::width().