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::MMFF94FormalAtomChargeDefinitionTable Class Reference

#include <MMFF94FormalAtomChargeDefinitionTable.hpp>

Classes

class  Entry
 

Public Types

typedef std::shared_ptr< MMFF94FormalAtomChargeDefinitionTableSharedPointer
 
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

 MMFF94FormalAtomChargeDefinitionTable ()
 
void addEntry (const std::string &atom_type, std::size_t ass_mode, double charge, const std::string &nbr_types)
 
const EntrygetEntry (const std::string &atom_type) const
 
std::size_t getNumEntries () const
 
void clear ()
 
bool removeEntry (const std::string &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::MMFF94FormalAtomChargeDefinitionTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94FormalAtomChargeDefinitionTable()

CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::MMFF94FormalAtomChargeDefinitionTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::addEntry ( const std::string &  atom_type,
std::size_t  ass_mode,
double  charge,
const std::string &  nbr_types 
)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntry ( const std::string &  atom_type) const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::removeEntry ( const std::string &  atom_type)

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::removeEntry ( const EntryIterator it)

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::load ( std::istream &  is)

◆ loadDefaults()

void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::set ( const SharedPointer table)
static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::get ( )
static

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