Properties.h File Reference

Compile-time shape property calculations. More...

#include "Molassembler/Shapes/Data.h"
#include "Molassembler/Shapes/constexpr/Data.h"
#include "Molassembler/Temple/constexpr/Bitset.h"
#include "Molassembler/Temple/constexpr/DynamicSet.h"
#include "Molassembler/Temple/constexpr/FloatingPointComparison.h"
#include "Molassembler/Temple/constexpr/Numeric.h"
#include "Molassembler/Temple/Cache.h"

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

Namespaces
	Scine
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::Shapes
	Symmetry definitions and properties.
	Scine::Molassembler::Shapes::ConstexprProperties
	Compile-time calculation of shape classes' properties.

Typedefs
template<typename T , size_t size>
using	Scine::Molassembler::Shapes::ConstexprProperties::ArrayType = Temple::Array< T, size >
using	Scine::Molassembler::Shapes::ConstexprProperties::AngleFunctionPtr = double(*)(const unsigned, const unsigned)
template<typename ShapeClass >
using	Scine::Molassembler::Shapes::ConstexprProperties::IndicesList = ArrayType< unsigned, ShapeClass::size >
using	Scine::Molassembler::Shapes::ConstexprProperties::IndexListStorageType = unsigned
template<typename ShapeClass >
using	Scine::Molassembler::Shapes::ConstexprProperties::RotationsSetType = Temple::DynamicSet< IndicesList< ShapeClass >, maxRotations< ShapeClass >()*2 >
template<typename ShapeClass >
using	Scine::Molassembler::Shapes::ConstexprProperties::ChainStructuresArrayType = Temple::DynamicArray< IndicesList< ShapeClass >, maxRotations< ShapeClass >()*2 >
template<typename ShapeClass >
using	Scine::Molassembler::Shapes::ConstexprProperties::ChainArrayType = Temple::DynamicArray< unsigned, maxRotations< ShapeClass >()*2 >

Functions
template<typename ShapeClass >
constexpr double	Scine::Molassembler::Shapes::ConstexprProperties::calculateSmallestAngle ()
	Calculates the minimum angle returned in a shape class. More...
template<typename ShapeClass >
constexpr auto	Scine::Molassembler::Shapes::ConstexprProperties::startingIndexSequence ()
	Generate an integer sequence to use with stereopermutations.
template<typename ShapeClass , size_t... Indices>
constexpr ArrayType< unsigned, ShapeClass::size >	Scine::Molassembler::Shapes::ConstexprProperties::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 >	Scine::Molassembler::Shapes::ConstexprProperties::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	Scine::Molassembler::Shapes::ConstexprProperties::rotationPeriodicityImpl (const ArrayType< unsigned, ShapeClass::size > &runningIndices, const unsigned count)
	Helper to perform rotationPeriodicity in constexpr fashion.
template<typename ShapeClass , unsigned rotationFunctionIndex>
constexpr unsigned	Scine::Molassembler::Shapes::ConstexprProperties::rotationPeriodicity ()
	Determines the multiplicity of a shape group rotation. More...
template<typename ShapeClass , size_t... Inds>
constexpr ArrayType< unsigned, ShapeClass::rotations.size()>	Scine::Molassembler::Shapes::ConstexprProperties::rotationPeriodicitiesImpl (std::index_sequence< Inds...>)
	Helper function to calculate all rotation periodicities.
template<typename ShapeClass >
constexpr ArrayType< unsigned, ShapeClass::rotations.size()>	Scine::Molassembler::Shapes::ConstexprProperties::rotationPeriodicities ()
	Calculates all multiplicities of a shape group's rotations.
template<typename ShapeClass >
constexpr Temple::Vector	Scine::Molassembler::Shapes::ConstexprProperties::getCoordinates (const unsigned indexInSymmetry)
	Fetches the coordinates of an index in a shape. More...
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. More...
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. More...
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. More...
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. More...
template<size_t size>
constexpr ArrayType< unsigned, size >	Scine::Molassembler::Shapes::ConstexprProperties::symPosMapping (const ArrayType< unsigned, size > &mapping)
	Transform shape positions through a mapping. More...
template<typename ShapeClass >
constexpr unsigned	Scine::Molassembler::Shapes::ConstexprProperties::maxRotations ()
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. More...
template<class ShapeClassFrom , class ShapeClassTo >
constexpr auto	Scine::Molassembler::Shapes::ConstexprProperties::symmetryTransitionMappings ()
	Calculates ideal index mappings for +1, 0 size transitions. More...
template<class ShapeClassFrom , class ShapeClassTo >
constexpr auto	Scine::Molassembler::Shapes::ConstexprProperties::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 >>	Scine::Molassembler::Shapes::ConstexprProperties::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 >>	Scine::Molassembler::Shapes::ConstexprProperties::calculateMapping ()
	If symmetries are not adjacent, return a None.
template<typename ShapeClass >
constexpr unsigned	Scine::Molassembler::Shapes::ConstexprProperties::numUnlinkedStereopermutations (const unsigned nIdenticalLigands)
	Calculate stereopermutations for an unlinked shape. More...
template<typename ShapeClass >
constexpr bool	Scine::Molassembler::Shapes::ConstexprProperties::hasMultipleUnlinkedStereopermutations (const unsigned nIdenticalLigands)
	Calculates whether a shape has multiple stereopermutations. More...

Variables
constexpr double	Scine::Molassembler::Shapes::ConstexprProperties::floatingPointEqualityTolerance = 1e-4
constexpr unsigned	Scine::Molassembler::Shapes::ConstexprProperties::maxShapeSize
	The largest shape size defined in the library. More...

Detailed Description

Compile-time shape property calculations.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. See LICENSE.txt for details. Constexpr parallel to Properties.h. Contains a slew of computations on the base shape data to compute derived properties. You can e.g. apply rotations, extract rotation multiplicities, calculate angular and chiral distortions between pairs of shapes, etc.