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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94HEAVYTOHYDROGENATOMTYPEMAP_HPP
30 #define CDPL_FORCEFIELD_MMFF94HEAVYTOHYDROGENATOMTYPEMAP_HPP
35 #include <unordered_map>
50 typedef std::unordered_map<std::string, std::string> DataStorage;
53 typedef std::shared_ptr<MMFF94HeavyToHydrogenAtomTypeMap>
SharedPointer;
57 typedef DataStorage::value_type
Entry;
61 void addEntry(
const std::string& parent_type,
const std::string& hyd_type);
63 const std::string&
getEntry(
const std::string& parent_type)
const;
89 void load(std::istream& is);
104 #endif // CDPL_FORCEFIELD_MMFF94HEAVYTOHYDROGENATOMTYPEMAP_HPP
ConstEntryIterator getEntriesBegin() const
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
ConstEntryIterator begin() const
ConstEntryIterator getEntriesEnd() const
static const SharedPointer & get()
Definition: MMFF94HeavyToHydrogenAtomTypeMap.hpp:48
bool removeEntry(const std::string &parent_type)
DataStorage::value_type Entry
Definition: MMFF94HeavyToHydrogenAtomTypeMap.hpp:57
static void set(const SharedPointer &map)
ConstEntryIterator end() const
EntryIterator getEntriesBegin()
void addEntry(const std::string &parent_type, const std::string &hyd_type)
The namespace of the Chemical Data Processing Library.
std::size_t getNumEntries() const
const std::string & getEntry(const std::string &parent_type) const
void load(std::istream &is)
EntryIterator getEntriesEnd()
std::shared_ptr< MMFF94HeavyToHydrogenAtomTypeMap > SharedPointer
Definition: MMFF94HeavyToHydrogenAtomTypeMap.hpp:53
MMFF94HeavyToHydrogenAtomTypeMap()
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
DataStorage::iterator EntryIterator
Definition: MMFF94HeavyToHydrogenAtomTypeMap.hpp:56
DataStorage::const_iterator ConstEntryIterator
Definition: MMFF94HeavyToHydrogenAtomTypeMap.hpp:55
EntryIterator removeEntry(const EntryIterator &it)