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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_BIOMOL_RESIDUELIST_HPP
30 #define CDPL_BIOMOL_RESIDUELIST_HPP
34 #include <unordered_map>
83 std::size_t modelNumber;
89 bool operator==(
const ResidueID& res_id)
const;
92 struct ResidueIDHashFunc
95 std::size_t operator()(
const ResidueID& res_id)
const;
98 void initResidueID(
const Chem::Atom& atom, ResidueID& res_id,
unsigned int flags)
const;
100 const char* getClassName()
const
102 return "ResidueList";
105 typedef std::unordered_map<ResidueID, Chem::Fragment::SharedPointer, ResidueIDHashFunc> ResidueIDToFragmentMap;
107 ResidueIDToFragmentMap resIDsToFragments;
112 #endif // CDPL_BIOMOL_RESIDUELIST_HPP
const unsigned int DEFAULT
Represents the default set of atom properties.
Definition: Biomol/AtomPropertyFlag.hpp:53
std::shared_ptr< ResidueList > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated ResidueList instances.
Definition: ResidueList.hpp:58
ResidueList()
Constructs an empty ResidueList instance.
Definition: ResidueList.hpp:63
GridEquality< E1, E2 >::ResultType operator==(const GridExpression< E1 > &e1, const GridExpression< E2 > &e2)
Definition: GridExpression.hpp:339
Atom.
Definition: Atom.hpp:52
Definition of constants in namespace CDPL::Biomol::AtomPropertyFlag.
MolecularGraph.
Definition: MolecularGraph.hpp:52
void extract(const Chem::MolecularGraph &molgraph, unsigned int flags=AtomPropertyFlag::DEFAULT)
Replaces the current list of residues by the residues in the molecular graph molgraph.
Implements the extraction of residues in biological macromolecules.
Definition: ResidueList.hpp:52
ResidueList(const Chem::MolecularGraph &molgraph, unsigned int flags=AtomPropertyFlag::DEFAULT)
Constructs a ResidueList instance that contains the residues of the molecular graph molgraph.
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
Definition of the preprocessor macro CDPL_BIOMOL_API.
The namespace of the Chemical Data Processing Library.
Definition of the class CDPL::Chem::FragmentList.
#define CDPL_BIOMOL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.