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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGRULEPARAMETERTABLE_HPP
30 #define CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGRULEPARAMETERTABLE_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<MMFF94BondStretchingRuleParameterTable>
SharedPointer;
68 Entry(
unsigned int atomic_no1,
unsigned int atomic_no2,
double force_const,
double ref_length);
81 unsigned int atomicNo1;
82 unsigned int atomicNo2;
88 typedef boost::transform_iterator<std::function<
const Entry&(
const DataStorage::value_type&)>,
89 DataStorage::const_iterator>
92 typedef boost::transform_iterator<std::function<
Entry&(DataStorage::value_type&)>,
93 DataStorage::iterator>
98 void addEntry(
unsigned int atomic_no1,
unsigned int atomic_no2,
double force_const,
double ref_length);
100 const Entry&
getEntry(
unsigned int atomic_no1,
unsigned int atomic_no2)
const;
106 bool removeEntry(
unsigned int atomic_no1,
unsigned int atomic_no2);
141 #endif // CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGRULEPARAMETERTABLE_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
bool removeEntry(unsigned int atomic_no1, unsigned int atomic_no2)
const Entry & getEntry(unsigned int atomic_no1, unsigned int atomic_no2) const
unsigned int getAtomicNumber2() const
ConstEntryIterator getEntriesBegin() const
EntryIterator getEntriesEnd()
std::size_t getNumEntries() const
double getForceConstant() const
static void set(const SharedPointer &table)
EntryIterator getEntriesBegin()
void addEntry(unsigned int atomic_no1, unsigned int atomic_no2, double force_const, double ref_length)
Entry(unsigned int atomic_no1, unsigned int atomic_no2, double force_const, double ref_length)
ConstEntryIterator getEntriesEnd() const
std::shared_ptr< MMFF94BondStretchingRuleParameterTable > SharedPointer
Definition: MMFF94BondStretchingRuleParameterTable.hpp:60
void load(std::istream &is)
EntryIterator removeEntry(const EntryIterator &it)
ConstEntryIterator end() const
unsigned int getAtomicNumber1() const
The namespace of the Chemical Data Processing Library.
Definition: MMFF94BondStretchingRuleParameterTable.hpp:51
ConstEntryIterator begin() const
boost::transform_iterator< std::function< Entry &(DataStorage::value_type &)>, DataStorage::iterator > EntryIterator
Definition: MMFF94BondStretchingRuleParameterTable.hpp:94
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
double getReferenceLength() const
Definition: MMFF94BondStretchingRuleParameterTable.hpp:63
static const SharedPointer & get()
boost::transform_iterator< std::function< const Entry &(const DataStorage::value_type &)>, DataStorage::const_iterator > ConstEntryIterator
Definition: MMFF94BondStretchingRuleParameterTable.hpp:90
MMFF94BondStretchingRuleParameterTable()