Molassembler  3.0.0
Molecule graph and conformer library
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Scine::Molassembler::Shapes::ConstexprProperties Namespace Reference

Compile-time calculation of shape classes' properties. More...

Data Structures

struct  AngleBoundsFunctor
 Metafunction calculating the smallest and largest angle that exist in a shape. More...
 
struct  minAngleFunctor
 Functor to find out the minimum angle among all shape class types passed as template arguments. More...
 
struct  allRotationPeriodicities
 Calculate the multiplicities of all rotations of a shape. More...
 
struct  maxShapeSizeFunctor
 Finds the largest size value of a set of symmetries. More...
 
struct  MappingsReturnType
 Data struct to collect the results of calculating the ideal index mappings between pairs of indices. More...
 

Typedefs

template<typename T , size_t size>
using ArrayType = std::array< T, size >
 
using AngleFunctionPtr = double(*)(const unsigned, const unsigned)
 
template<typename ShapeClass >
using IndicesList = ArrayType< unsigned, ShapeClass::size >
 
using IndexListStorageType = unsigned
 
template<typename ShapeClass >
using RotationsSetType = Temple::DynamicSet< IndicesList< ShapeClass >, maxRotations< ShapeClass >()*2 >
 
template<typename ShapeClass >
using ChainStructuresArrayType = Temple::DynamicArray< IndicesList< ShapeClass >, maxRotations< ShapeClass >()*2 >
 
template<typename ShapeClass >
using ChainArrayType = Temple::DynamicArray< unsigned, maxRotations< ShapeClass >()*2 >
 

Functions

template<typename ShapeClass >
constexpr double calculateSmallestAngle ()
 Calculates the minimum angle returned in a shape class. More...
 
template<typename ShapeClass >
constexpr auto startingIndexSequence ()
 Generate an integer sequence to use with stereopermutations.
 
template<typename ShapeClass , size_t... Indices>
constexpr ArrayType< unsigned,
ShapeClass::size > 
applyRotationImpl (const ArrayType< unsigned, ShapeClass::size > &indices, const unsigned rotationFunctionIndex, std::index_sequence< Indices...>)
 Helper to perform applyRotation in constexpr fashion.
 
template<typename ShapeClass >
constexpr ArrayType< unsigned,
ShapeClass::size > 
applyRotation (const ArrayType< unsigned, ShapeClass::size > &indices, const unsigned rotationFunctionIndex)
 Applies a shape group rotation to an array of indices. More...
 
template<typename ShapeClass , unsigned rotationFunctionIndex>
constexpr unsigned rotationPeriodicityImpl (const ArrayType< unsigned, ShapeClass::size > &runningIndices, const unsigned count)
 Helper to perform rotationPeriodicity in constexpr fashion.
 
template<typename ShapeClass , unsigned rotationFunctionIndex>
constexpr unsigned rotationPeriodicity ()
 Determines the multiplicity of a shape group rotation. More...
 
template<typename ShapeClass , size_t... Inds>
constexpr ArrayType< unsigned,
ShapeClass::rotations.size()> 
rotationPeriodicitiesImpl (std::index_sequence< Inds...>)
 Helper function to calculate all rotation periodicities.
 
template<typename ShapeClass >
constexpr ArrayType< unsigned,
ShapeClass::rotations.size()> 
rotationPeriodicities ()
 Calculates all multiplicities of a shape group's rotations.
 
template<typename ShapeClass >
constexpr Temple::Vector getCoordinates (const unsigned indexInSymmetry)
 Fetches the coordinates of an index in a shape. More...
 
constexpr double getTetrahedronVolume (const Temple::Vector &i, const Temple::Vector &j, const Temple::Vector &k, const Temple::Vector &l)
 Calculates the volume of a tetrahedron spanned by four positions. More...
 
template<size_t size>
constexpr double calculateAngularDistortion (const ArrayType< unsigned, size > &indexMapping, const size_t sourceSymmetrySize, const AngleFunctionPtr sourceAngleFunction, const AngleFunctionPtr targetAngleFunction)
 Calculates angular distortion caused by a shape transition mapping. More...
 
template<size_t size>
constexpr unsigned propagateSymmetryPosition (const unsigned symmetryPosition, const ArrayType< unsigned, size > &indexMapping)
 Propagates shape positions trhough an index mapping. More...
 
template<typename ShapeClassFrom , typename ShapeClassTo >
constexpr double calculateChiralDistortion (const ArrayType< unsigned, Temple::Math::max(ShapeClassFrom::size, ShapeClassTo::size) > &indexMapping)
 Calculates the chiral distortion caused by a shape transition. More...
 
template<size_t size>
constexpr ArrayType< unsigned,
size
symPosMapping (const ArrayType< unsigned, size > &mapping)
 Transform shape positions through a mapping. More...
 
template<typename ShapeClass >
constexpr unsigned maxRotations ()
 
template<typename ShapeClass >
constexpr auto generateAllRotations (const IndicesList< ShapeClass > &indices)
 Generates all rotations of a sequence of indices within a shape group. More...
 
template<class ShapeClassFrom , class ShapeClassTo >
constexpr auto symmetryTransitionMappings ()
 Calculates ideal index mappings for +1, 0 size transitions. More...
 
template<class ShapeClassFrom , class ShapeClassTo >
constexpr auto ligandLossMappings (const unsigned deletedSymmetryPosition)
 Find index mappings for ligand loss situations. More...
 
template<typename SymmetrySource , typename SymmetryTarget >
constexpr std::enable_if_t
< (SymmetryTarget::size
<=7 &&(SymmetrySource::size==SymmetryTarget::size||SymmetrySource::size+1==SymmetryTarget::size)),
Temple::Optional
< MappingsReturnType >> 
calculateMapping ()
 If symmetries are adjacent, calculate their shape transition mapping.
 
template<typename SymmetrySource , typename SymmetryTarget >
constexpr std::enable_if_t
< !(SymmetryTarget::size
<=7 &&(SymmetrySource::size==SymmetryTarget::size||SymmetrySource::size+1==SymmetryTarget::size)),
Temple::Optional
< MappingsReturnType >> 
calculateMapping ()
 If symmetries are not adjacent, return a None.
 
template<typename ShapeClass >
constexpr unsigned numUnlinkedStereopermutations (const unsigned nIdenticalLigands)
 Calculate stereopermutations for an unlinked shape. More...
 
template<typename ShapeClass >
constexpr bool hasMultipleUnlinkedStereopermutations (const unsigned nIdenticalLigands)
 Calculates whether a shape has multiple stereopermutations. More...
 

Variables

constexpr double floatingPointEqualityTolerance = 1e-4
 
constexpr unsigned maxShapeSize
 The largest shape size defined in the library. More...
 

Detailed Description

Compile-time calculation of shape classes' properties.

Here we calculate various properties of shape classes (i.e. classes that fulfill the concepts::ShapeClass concept). Also, transition mappings can be calculated at compile time using functions in this namespace.

Data from Primitives.h takes two paths through this library: Shape classes, whose equivalent data members may have different type signatures, can be processed directly here and transformed. The data available in the shape classes is made available to runtime functions by smoothing over the type signatures, which are merely differences in array lengths, into static runtime datatypes such as vectors. Then, runtime functions can calculate the same properties as these available here, but by referring to shapes by their Name, not by the shape class type itself.

Function Documentation

template<typename ShapeClass >
constexpr ArrayType<unsigned, ShapeClass::size> Scine::Molassembler::Shapes::ConstexprProperties::applyRotation ( const ArrayType< unsigned, ShapeClass::size > &  indices,
const unsigned  rotationFunctionIndex 
)

Applies a shape group rotation to an array of indices.

Complexity \(\Theta(S)\)

template<size_t size>
constexpr double Scine::Molassembler::Shapes::ConstexprProperties::calculateAngularDistortion ( const ArrayType< unsigned, size > &  indexMapping,
const size_t  sourceSymmetrySize,
const AngleFunctionPtr  sourceAngleFunction,
const AngleFunctionPtr  targetAngleFunction 
)

Calculates angular distortion caused by a shape transition mapping.

Complexity \(\Theta(S^2)\)

Parameters
indexMappingAn integer sequence specifying how indices from the source shape are mapped to the target shape
sourceSymmetrySizeThe size of the source shape
sourceAngleFunctionA pointer to the source shape's angle function
targetAngleFunctionA pointer to the target shape's angle function
template<typename ShapeClassFrom , typename ShapeClassTo >
constexpr double Scine::Molassembler::Shapes::ConstexprProperties::calculateChiralDistortion ( const ArrayType< unsigned, Temple::Math::max(ShapeClassFrom::size, ShapeClassTo::size) > &  indexMapping)

Calculates the chiral distortion caused by a shape transition.

Calculate the chiral distortion between the source shape and the target shape specified by an index mapping.

Complexity \(\Theta(T)\) where \(T\) is the number of tetrahedra for the shape, typically small

Parameters
indexMappingThe index mapping that specifies how indices are mapped from a source shape to a target shape
template<typename ShapeClass >
constexpr double Scine::Molassembler::Shapes::ConstexprProperties::calculateSmallestAngle ( )

Calculates the minimum angle returned in a shape class.

Template Parameters
ShapeClassA shape class

Complexity \(\Theta(S^2)\)

template<typename ShapeClass >
constexpr auto Scine::Molassembler::Shapes::ConstexprProperties::generateAllRotations ( const IndicesList< ShapeClass > &  indices)

Generates all rotations of a sequence of indices within a shape group.

Template Parameters
ShapeClassa model of concepts::ShapeClass

Complexity At most maxRotation iterations

template<typename ShapeClass >
constexpr Temple::Vector Scine::Molassembler::Shapes::ConstexprProperties::getCoordinates ( const unsigned  indexInSymmetry)

Fetches the coordinates of an index in a shape.

Fetches the coordinates of an index in a shape, properly handling the boost::none -> origin mapping.

Complexity \(\Theta(1)\)

constexpr double Scine::Molassembler::Shapes::ConstexprProperties::getTetrahedronVolume ( const Temple::Vector &  i,
const Temple::Vector &  j,
const Temple::Vector &  k,
const Temple::Vector &  l 
)

Calculates the volume of a tetrahedron spanned by four positions.

Complexity \(\Theta(1)\)

template<typename ShapeClass >
constexpr bool Scine::Molassembler::Shapes::ConstexprProperties::hasMultipleUnlinkedStereopermutations ( const unsigned  nIdenticalLigands)

Calculates whether a shape has multiple stereopermutations.

Complexity \(\Theta(S!)\)

Template Parameters
ShapeClassThe shape for which to calculate this property.
Parameters
nIdenticalLigandsThe number of ligands whose ranking is identical. E.g. 0 generates ABCDEF, 3 generates AAABCD, etc. for octahedral.
template<class ShapeClassFrom , class ShapeClassTo >
constexpr auto Scine::Molassembler::Shapes::ConstexprProperties::ligandLossMappings ( const unsigned  deletedSymmetryPosition)

Find index mappings for ligand loss situations.

Complexity \(\Theta(S!)\)

Template Parameters
ShapeClassFromA model of concepts::ShapeClass
ShapeClassToA model of concepts::ShapeClass
template<typename ShapeClass >
constexpr unsigned Scine::Molassembler::Shapes::ConstexprProperties::maxRotations ( )

Calculate a lower bound on non-superimposable rotations a shape class can produce for entirely unequal indices

Complexity \(\Theta(R M S)\) where \(R\) is the number of rotations of the shape, \(M\) is the largest multiplicity of those rotations and \(S\) is the size of the shape

Template Parameters
ShapeClassA shape class as defined in Primitives.h
template<typename ShapeClass >
constexpr unsigned Scine::Molassembler::Shapes::ConstexprProperties::numUnlinkedStereopermutations ( const unsigned  nIdenticalLigands)

Calculate stereopermutations for an unlinked shape.

Complexity \(\Theta(S!)\)

Template Parameters
ShapeClassA model of concepts::ShapeClass
Parameters
nIdenticalLigandsThe number of ligands whose ranking is identical. E.g. 0 generates ABCDEF, 3 generates AAABCD, etc. for octahedral.
template<size_t size>
constexpr unsigned Scine::Molassembler::Shapes::ConstexprProperties::propagateSymmetryPosition ( const unsigned  symmetryPosition,
const ArrayType< unsigned, size > &  indexMapping 
)

Propagates shape positions trhough an index mapping.

Propagates a source shape position through an index mapping, properly handling the origin placeholder special unsigned value.

Complexity \(\Theta(S)\)

Parameters
symmetryPositionThe shape position to be mapped
indexMappingThe index mapping that specifies how indices are mapped from a source shape to a target shape
template<typename ShapeClass , unsigned rotationFunctionIndex>
constexpr unsigned Scine::Molassembler::Shapes::ConstexprProperties::rotationPeriodicity ( )

Determines the multiplicity of a shape group rotation.

Calculates the multiplicity of a shape group's rotation specified via an index in that shape's list of rotations

Complexity \(\Theta(M S)\) where \(M\) is the multiplicity of the rotation and \(S\) is the shape size

Template Parameters
ShapeClassa model of concepts::ShapeClass
template<class ShapeClassFrom , class ShapeClassTo >
constexpr auto Scine::Molassembler::Shapes::ConstexprProperties::symmetryTransitionMappings ( )

Calculates ideal index mappings for +1, 0 size transitions.

Calculates the ideal index mappings for transitions in which a ligand is added or the shape size stays the same.

Complexity \(\Theta(S!)\)

Template Parameters
ShapeClassFromA model of concepts::ShapeClass
ShapeClassToA model of concepts::ShapeClass
template<size_t size>
constexpr ArrayType<unsigned, size> Scine::Molassembler::Shapes::ConstexprProperties::symPosMapping ( const ArrayType< unsigned, size > &  mapping)

Transform shape positions through a mapping.

Writes the indices of the original shape in the mapping into the target shape's indexing scheme.

Complexity \(\Theta(S)\)

Parameters
mappingAn index mapping that specifies how indices are mapped from a source shape to a target shape

Variable Documentation

constexpr unsigned Scine::Molassembler::Shapes::ConstexprProperties::maxShapeSize
Initial value:
maxShapeSizeFunctor
>()
constexpr auto unpackToFunction()
Definition: TupleType.h:133
std::tuple< Line, Bent, EquilateralTriangle, VacantTetrahedron, T, Tetrahedron, Square, Seesaw, TrigonalPyramid, SquarePyramid, TrigonalBipyramid, Pentagon, Octahedron, TrigonalPrism, PentagonalPyramid, Hexagon, PentagonalBipyramid, CappedOctahedron, CappedTrigonalPrism, SquareAntiprism, Cube, TrigonalDodecahedron, HexagonalBipyramid, TricappedTrigonalPrism, CappedSquareAntiprism, HeptagonalBipyramid, BicappedSquareAntiprism, EdgeContractedIcosahedron, Icosahedron, Cuboctahedron > allShapeDataTypes
Type collecting all types of the Symmetry classes.
Definition: Data.h:1751

The largest shape size defined in the library.