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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_UFFATOMTYPEPROPERTYTABLE_HPP
30 #define CDPL_FORCEFIELD_UFFATOMTYPEPROPERTYTABLE_HPP
34 #include <unordered_map>
38 #include <boost/iterator/transform_iterator.hpp>
56 typedef std::unordered_map<unsigned int, Entry> DataStorage;
67 Entry(
unsigned int atom_type,
const std::string& atom_type_sym,
unsigned int atomic_no,
double bond_rad,
68 double bond_ang,
double vdw_dist,
double vdw_energy,
double vdw_scale,
double eff_charge);
91 unsigned int atomType;
92 std::string atomTypeSym;
93 unsigned int atomicNo;
103 typedef boost::transform_iterator<std::function<
const Entry&(
const DataStorage::value_type&)>,
104 DataStorage::const_iterator>
107 typedef boost::transform_iterator<std::function<
Entry&(DataStorage::value_type&)>,
108 DataStorage::iterator>
113 void addEntry(
unsigned int atom_type,
const std::string& atom_type_sym,
unsigned int atomic_no,
double bond_rad,
114 double bond_ang,
double vdw_dist,
double vdw_energy,
double vdw_scale,
double eff_charge);
155 #endif // CDPL_FORCEFIELD_UFFATOMTYPEPROPERTYTABLE_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
Definition: UFFAtomTypePropertyTable.hpp:50
bool removeEntry(unsigned int atom_type)
const Entry & getEntry(unsigned int atom_type) const
double getVdWDistance() const
double getEffectiveCharge() const
void addEntry(unsigned int atom_type, const std::string &atom_type_sym, unsigned int atomic_no, double bond_rad, double bond_ang, double vdw_dist, double vdw_energy, double vdw_scale, double eff_charge)
EntryIterator getEntriesBegin()
EntryIterator getEntriesEnd()
ConstEntryIterator getEntriesBegin() const
double getVdWScale() const
static const SharedPointer & get()
static void set(const SharedPointer &table)
boost::transform_iterator< std::function< Entry &(DataStorage::value_type &)>, DataStorage::iterator > EntryIterator
Definition: UFFAtomTypePropertyTable.hpp:109
double getBondRadius() const
ConstEntryIterator getEntriesEnd() const
unsigned int getAtomType() const
const std::string & getAtomTypeSymbol() const
ConstEntryIterator end() const
double getVdWEnergy() const
The namespace of the Chemical Data Processing Library.
Definition: UFFAtomTypePropertyTable.hpp:62
double getBondAngle() const
UFFAtomTypePropertyTable()
std::size_t getNumEntries() const
std::shared_ptr< UFFAtomTypePropertyTable > SharedPointer
Definition: UFFAtomTypePropertyTable.hpp:59
boost::transform_iterator< std::function< const Entry &(const DataStorage::value_type &)>, DataStorage::const_iterator > ConstEntryIterator
Definition: UFFAtomTypePropertyTable.hpp:105
EntryIterator removeEntry(const EntryIterator &it)
Entry(unsigned int atom_type, const std::string &atom_type_sym, unsigned int atomic_no, double bond_rad, double bond_ang, double vdw_dist, double vdw_energy, double vdw_scale, double eff_charge)
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
ConstEntryIterator begin() const
unsigned int getAtomicNumber() const