Chemical Data Processing Library C++ API - Version 1.1.1
Classes | Public Types | Public Member Functions | Static Public Member Functions | List of all members
CDPL::ForceField::MMFF94PartialBondChargeIncrementTable Class Reference

#include <MMFF94PartialBondChargeIncrementTable.hpp>

Classes

class  Entry
 

Public Types

typedef std::shared_ptr< MMFF94PartialBondChargeIncrementTableSharedPointer
 
typedef boost::transform_iterator< std::function< const Entry &(const DataStorage::value_type &)>, DataStorage::const_iterator > ConstEntryIterator
 
typedef boost::transform_iterator< std::function< Entry &(DataStorage::value_type &)>, DataStorage::iterator > EntryIterator
 

Public Member Functions

 MMFF94PartialBondChargeIncrementTable ()
 
void addEntry (unsigned int atom_type, double part_bond_chg_inc, double form_chg_adj_factor)
 
const EntrygetEntry (unsigned int atom_type) const
 
std::size_t getNumEntries () const
 
void clear ()
 
bool removeEntry (unsigned int atom_type)
 
EntryIterator removeEntry (const EntryIterator &it)
 
ConstEntryIterator getEntriesBegin () const
 
ConstEntryIterator getEntriesEnd () const
 
EntryIterator getEntriesBegin ()
 
EntryIterator getEntriesEnd ()
 
ConstEntryIterator begin () const
 
ConstEntryIterator end () const
 
EntryIterator begin ()
 
EntryIterator end ()
 
void load (std::istream &is)
 
void loadDefaults ()
 

Static Public Member Functions

static void set (const SharedPointer &table)
 
static const SharedPointerget ()
 

Member Typedef Documentation

◆ SharedPointer

◆ ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94PartialBondChargeIncrementTable()

CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::MMFF94PartialBondChargeIncrementTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::addEntry ( unsigned int  atom_type,
double  part_bond_chg_inc,
double  form_chg_adj_factor 
)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntry ( unsigned int  atom_type) const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::removeEntry ( unsigned int  atom_type)

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::removeEntry ( const EntryIterator it)

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::load ( std::istream &  is)

◆ loadDefaults()

void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::set ( const SharedPointer table)
static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::get ( )
static

The documentation for this class was generated from the following file: