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::MMFF94BondStretchingRuleParameterTable Class Reference

#include <MMFF94BondStretchingRuleParameterTable.hpp>

Classes

class  Entry
 

Public Types

typedef std::shared_ptr< MMFF94BondStretchingRuleParameterTableSharedPointer
 
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

 MMFF94BondStretchingRuleParameterTable ()
 
void addEntry (unsigned int atomic_no1, unsigned int atomic_no2, double force_const, double ref_length)
 
const EntrygetEntry (unsigned int atomic_no1, unsigned int atomic_no2) const
 
std::size_t getNumEntries () const
 
void clear ()
 
bool removeEntry (unsigned int atomic_no1, unsigned int atomic_no2)
 
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::MMFF94BondStretchingRuleParameterTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94BondStretchingRuleParameterTable()

CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::MMFF94BondStretchingRuleParameterTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::addEntry ( unsigned int  atomic_no1,
unsigned int  atomic_no2,
double  force_const,
double  ref_length 
)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::getEntry ( unsigned int  atomic_no1,
unsigned int  atomic_no2 
) const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::removeEntry ( unsigned int  atomic_no1,
unsigned int  atomic_no2 
)

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::removeEntry ( const EntryIterator it)

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::load ( std::istream &  is)

◆ loadDefaults()

void CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::set ( const SharedPointer table)
static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::get ( )
static

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