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::MMFF94DefaultStretchBendParameterTable Class Reference

#include <MMFF94DefaultStretchBendParameterTable.hpp>

Classes

class  Entry
 

Public Types

typedef std::shared_ptr< MMFF94DefaultStretchBendParameterTableSharedPointer
 
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

 MMFF94DefaultStretchBendParameterTable ()
 
void addEntry (unsigned int term_atom1_pte_row, unsigned int ctr_atom_pte_row, unsigned int term_atom2_pte_row, double ijk_force_const, double kji_force_const)
 
const EntrygetEntry (unsigned int term_atom1_pte_row, unsigned int ctr_atom_pte_row, unsigned int term_atom2_pte_row) const
 
std::size_t getNumEntries () const
 
void clear ()
 
bool removeEntry (unsigned int term_atom1_pte_row, unsigned int ctr_atom_pte_row, unsigned int term_atom2_pte_row)
 
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::MMFF94DefaultStretchBendParameterTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94DefaultStretchBendParameterTable()

CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::MMFF94DefaultStretchBendParameterTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::addEntry ( unsigned int  term_atom1_pte_row,
unsigned int  ctr_atom_pte_row,
unsigned int  term_atom2_pte_row,
double  ijk_force_const,
double  kji_force_const 
)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntry ( unsigned int  term_atom1_pte_row,
unsigned int  ctr_atom_pte_row,
unsigned int  term_atom2_pte_row 
) const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::removeEntry ( unsigned int  term_atom1_pte_row,
unsigned int  ctr_atom_pte_row,
unsigned int  term_atom2_pte_row 
)

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::removeEntry ( const EntryIterator it)

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::load ( std::istream &  is)

◆ loadDefaults()

void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::set ( const SharedPointer table)
static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::get ( )
static

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