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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGPARAMETERTABLE_HPP
30 #define CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGPARAMETERTABLE_HPP
35 #include <unordered_map>
39 #include <boost/iterator/transform_iterator.hpp>
57 typedef std::unordered_map<std::uint32_t, Entry> DataStorage;
60 typedef std::shared_ptr<MMFF94OutOfPlaneBendingParameterTable>
SharedPointer;
68 Entry(
unsigned int term_atom1_type,
unsigned int ctr_atom_type,
unsigned int term_atom2_type,
69 unsigned int oop_atom_type,
double force_const);
84 unsigned int termAtom1Type;
85 unsigned int ctrAtomType;
86 unsigned int termAtom2Type;
87 unsigned int oopAtomType;
92 typedef boost::transform_iterator<std::function<
const Entry&(
const DataStorage::value_type&)>,
93 DataStorage::const_iterator>
96 typedef boost::transform_iterator<std::function<
Entry&(DataStorage::value_type&)>,
97 DataStorage::iterator>
102 void addEntry(
unsigned int term_atom1_type,
unsigned int ctr_atom_type,
unsigned int term_atom2_type,
103 unsigned int oop_atom_type,
double force_const);
105 const Entry&
getEntry(
unsigned int term_atom1_type,
unsigned int ctr_atom_type,
unsigned int term_atom2_type,
106 unsigned int oop_atom_type)
const;
112 bool removeEntry(
unsigned int term_atom1_type,
unsigned int ctr_atom_type,
unsigned int term_atom2_type,
113 unsigned int oop_atom_type);
150 #endif // CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGPARAMETERTABLE_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
EntryIterator getEntriesBegin()
unsigned int getCenterAtomType() const
EntryIterator getEntriesEnd()
MMFF94OutOfPlaneBendingParameterTable()
ConstEntryIterator getEntriesEnd() const
bool removeEntry(unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_atom2_type, unsigned int oop_atom_type)
void addEntry(unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_atom2_type, unsigned int oop_atom_type, double force_const)
unsigned int getTerminalAtom2Type() const
boost::transform_iterator< std::function< const Entry &(const DataStorage::value_type &)>, DataStorage::const_iterator > ConstEntryIterator
Definition: MMFF94OutOfPlaneBendingParameterTable.hpp:94
Entry(unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_atom2_type, unsigned int oop_atom_type, double force_const)
unsigned int getTerminalAtom1Type() const
double getForceConstant() const
static void set(const SharedPointer &table, unsigned int param_set)
unsigned int getOutOfPlaneAtomType() const
void load(std::istream &is)
static const SharedPointer & get(unsigned int param_set)
ConstEntryIterator end() const
const Entry & getEntry(unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_atom2_type, unsigned int oop_atom_type) const
ConstEntryIterator begin() const
The namespace of the Chemical Data Processing Library.
Definition: MMFF94OutOfPlaneBendingParameterTable.hpp:63
void loadDefaults(unsigned int param_set)
Definition: MMFF94OutOfPlaneBendingParameterTable.hpp:51
std::size_t getNumEntries() const
EntryIterator removeEntry(const EntryIterator &it)
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
std::shared_ptr< MMFF94OutOfPlaneBendingParameterTable > SharedPointer
Definition: MMFF94OutOfPlaneBendingParameterTable.hpp:60
boost::transform_iterator< std::function< Entry &(DataStorage::value_type &)>, DataStorage::iterator > EntryIterator
Definition: MMFF94OutOfPlaneBendingParameterTable.hpp:98
ConstEntryIterator getEntriesBegin() const