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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94SYMBOLICTONUMERICATOMTYPEMAP_HPP
30 #define CDPL_FORCEFIELD_MMFF94SYMBOLICTONUMERICATOMTYPEMAP_HPP
35 #include <unordered_map>
50 typedef std::unordered_map<std::string, unsigned int> DataStorage;
53 typedef std::shared_ptr<MMFF94SymbolicToNumericAtomTypeMap>
SharedPointer;
57 typedef DataStorage::value_type
Entry;
61 void addEntry(
const std::string& sym_type,
unsigned int num_type);
63 unsigned int getEntry(
const std::string& sym_type)
const;
89 void load(std::istream& is);
104 #endif // CDPL_FORCEFIELD_MMFF94SYMBOLICTONUMERICATOMTYPEMAP_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
ConstEntryIterator getEntriesEnd() const
unsigned int getEntry(const std::string &sym_type) const
static void set(const SharedPointer &map)
void addEntry(const std::string &sym_type, unsigned int num_type)
bool removeEntry(const std::string &sym_type)
std::shared_ptr< MMFF94SymbolicToNumericAtomTypeMap > SharedPointer
Definition: MMFF94SymbolicToNumericAtomTypeMap.hpp:53
ConstEntryIterator begin() const
DataStorage::value_type Entry
Definition: MMFF94SymbolicToNumericAtomTypeMap.hpp:57
static const SharedPointer & get()
EntryIterator getEntriesBegin()
Definition: MMFF94SymbolicToNumericAtomTypeMap.hpp:48
DataStorage::iterator EntryIterator
Definition: MMFF94SymbolicToNumericAtomTypeMap.hpp:56
ConstEntryIterator getEntriesBegin() const
std::size_t getNumEntries() const
EntryIterator getEntriesEnd()
The namespace of the Chemical Data Processing Library.
EntryIterator removeEntry(const EntryIterator &it)
void load(std::istream &is)
ConstEntryIterator end() const
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
DataStorage::const_iterator ConstEntryIterator
Definition: MMFF94SymbolicToNumericAtomTypeMap.hpp:55
MMFF94SymbolicToNumericAtomTypeMap()