AtomEnvironmentHash.h File Reference

Hash an atom's environment in a Molecule for isomorphism calculations. More...

#include "boost/multiprecision/cpp_int.hpp"
#include "boost/optional.hpp"
#include "Utils/Geometry/ElementTypes.h"
#include "Molassembler/Shapes/Shapes.h"
#include "Molassembler/Types.h"
#include <vector>

Include dependency graph for AtomEnvironmentHash.h:

Go to the source code of this file.

Data Structures
struct	Scine::Molassembler::Hashes::BondInformation
	Information pertinent to a singular bond hash. More...
struct	Scine::Molassembler::Hashes::LookupFunctor
	A functor for getting an atom's hash from a captured list of hashes. More...

Namespaces
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::Hashes
	Classes and methods to compute hashes of atom environments.

Typedefs
using	Scine::Molassembler::Hashes::HashType = std::uint64_t

Functions
WideHashType	Scine::Molassembler::Hashes::hash (AtomEnvironmentComponents bitmask, Utils::ElementType elementType, const std::vector< BondInformation > &sortedBonds, const boost::optional< Shapes::Shape > &shapeOptional, const boost::optional< unsigned > &assignedOptional)
	Convolutes the atom's element type and bonds into an unsigned integer. More...
std::vector< BondInformation >	Scine::Molassembler::Hashes::gatherBonds (const PrivateGraph &inner, const StereopermutatorList &stereopermutators, AtomEnvironmentComponents componentsBitmask, AtomIndex i)
	Collects bond information for hash() input. More...
WideHashType	Scine::Molassembler::Hashes::atomEnvironment (const PrivateGraph &inner, boost::optional< const StereopermutatorList & > stereopermutators, AtomEnvironmentComponents bitmask, AtomIndex i)
	Calculate the hash for a particular atom index. More...
std::vector< WideHashType >	Scine::Molassembler::Hashes::generate (const PrivateGraph &inner, boost::optional< const StereopermutatorList & > stereopermutatorsOption, AtomEnvironmentComponents bitmask)
	Generates the hashes for every atom in a molecule's components. More...
bool	Scine::Molassembler::Hashes::identityCompare (const PrivateGraph &aGraph, const StereopermutatorList &aStereopermutators, const PrivateGraph &bGraph, const StereopermutatorList &bStereopermutators, AtomEnvironmentComponents componentBitmask)
	Compare two molecules with an identity index mapping. More...
std::tuple< std::vector < HashType >, std::vector < HashType >, HashType >	Scine::Molassembler::Hashes::narrow (const std::vector< WideHashType > &a, const std::vector< WideHashType > &b)
	Re-enumerates the hashes in two generated hash lists. More...
std::pair< std::vector < HashType >, std::vector < HashType >>	Scine::Molassembler::Hashes::generate (const PrivateGraph &aGraph, const StereopermutatorList &aStereopermutators, const PrivateGraph &bGraph, const StereopermutatorList &bStereopermutators, AtomEnvironmentComponents bitmask)
	Generates hashes for two molecules' components. More...

Detailed Description

Hash an atom's environment in a Molecule for isomorphism 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.