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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94FORMALATOMCHARGEDEFINITIONTABLE_HPP
30 #define CDPL_FORCEFIELD_MMFF94FORMALATOMCHARGEDEFINITIONTABLE_HPP
36 #include <unordered_map>
40 #include <boost/iterator/transform_iterator.hpp>
58 typedef std::unordered_map<std::string, Entry> DataStorage;
61 typedef std::shared_ptr<MMFF94FormalAtomChargeDefinitionTable>
SharedPointer;
69 Entry(
const std::string& atom_type, std::size_t ass_mode,
double charge,
const std::string& type_list);
89 typedef boost::transform_iterator<std::function<
const Entry&(
const DataStorage::value_type&)>,
90 DataStorage::const_iterator>
93 typedef boost::transform_iterator<std::function<
Entry&(DataStorage::value_type&)>,
94 DataStorage::iterator>
99 void addEntry(
const std::string& atom_type, std::size_t ass_mode,
double charge,
const std::string& nbr_types);
142 #endif // CDPL_FORCEFIELD_MMFF94FORMALATOMCHARGEDEFINITIONTABLE_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
Definition: MMFF94FormalAtomChargeDefinitionTable.hpp:64
std::size_t getAssignmentMode() const
The namespace of the Chemical Data Processing Library.
const std::string & getAtomType() const
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
double getFormalCharge() const
Entry(const std::string &atom_type, std::size_t ass_mode, double charge, const std::string &type_list)
const std::string & getAtomTypeList() const