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::MMFF94TorsionParameterTable Class Reference

#include <MMFF94TorsionParameterTable.hpp>

Classes

class  Entry
 

Public Types

typedef std::shared_ptr< MMFF94TorsionParameterTableSharedPointer
 
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

 MMFF94TorsionParameterTable ()
 
void addEntry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type, unsigned int term_atom2_type, double tor_param1, double tor_param2, double tor_param3)
 
const EntrygetEntry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type, unsigned int term_atom2_type) const
 
std::size_t getNumEntries () const
 
void clear ()
 
bool removeEntry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type, unsigned int term_atom2_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 (unsigned int param_set)
 

Static Public Member Functions

static void set (const SharedPointer &table, unsigned int param_set)
 
static const SharedPointerget (unsigned int param_set)
 

Member Typedef Documentation

◆ SharedPointer

◆ ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94TorsionParameterTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94TorsionParameterTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94TorsionParameterTable()

CDPL::ForceField::MMFF94TorsionParameterTable::MMFF94TorsionParameterTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94TorsionParameterTable::addEntry ( unsigned int  tor_type_idx,
unsigned int  term_atom1_type,
unsigned int  ctr_atom1_type,
unsigned int  ctr_atom2_type,
unsigned int  term_atom2_type,
double  tor_param1,
double  tor_param2,
double  tor_param3 
)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94TorsionParameterTable::getEntry ( unsigned int  tor_type_idx,
unsigned int  term_atom1_type,
unsigned int  ctr_atom1_type,
unsigned int  ctr_atom2_type,
unsigned int  term_atom2_type 
) const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94TorsionParameterTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94TorsionParameterTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94TorsionParameterTable::removeEntry ( unsigned int  tor_type_idx,
unsigned int  term_atom1_type,
unsigned int  ctr_atom1_type,
unsigned int  ctr_atom2_type,
unsigned int  term_atom2_type 
)

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::removeEntry ( const EntryIterator it)

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94TorsionParameterTable::load ( std::istream &  is)

◆ loadDefaults()

void CDPL::ForceField::MMFF94TorsionParameterTable::loadDefaults ( unsigned int  param_set)

◆ set()

static void CDPL::ForceField::MMFF94TorsionParameterTable::set ( const SharedPointer table,
unsigned int  param_set 
)
static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94TorsionParameterTable::get ( unsigned int  param_set)
static

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