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::MMFF94VanDerWaalsParameterTable Class Reference

#include <MMFF94VanDerWaalsParameterTable.hpp>

Classes

class  Entry
 

Public Types

typedef std::shared_ptr< MMFF94VanDerWaalsParameterTableSharedPointer
 
typedef MMFF94VanDerWaalsInteraction::HDonorAcceptorType HDonorAcceptorType
 
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

 MMFF94VanDerWaalsParameterTable ()
 
void addEntry (unsigned int atom_type, double atom_pol, double eff_el_num, double fact_a, double fact_g, HDonorAcceptorType don_acc_type)
 
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 setExponent (double value)
 
void setBeta (double value)
 
void setFactorB (double value)
 
void setFactorDARAD (double value)
 
void setFactorDAEPS (double value)
 
double getExponent () const
 Returns the exponent used in the calculation of van der Waals interaction energies. More...
 
double getFactorB () const
 Returns the value of the B factor used in the calculation of van der Waals interaction energies. More...
 
double getBeta () const
 Returns the value of beta used in the calculation of van der Waals interaction energies. More...
 
double getFactorDARAD () const
 Returns the value of the DARAD factor used in the calculation of van der Waals interaction energies. More...
 
double getFactorDAEPS () const
 Returns the value of the DAEPS factor used in the calculation of van der Waals interaction energies. More...
 
void load (std::istream &is)
 
void loadDefaults ()
 

Static Public Member Functions

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

Member Typedef Documentation

◆ SharedPointer

◆ HDonorAcceptorType

◆ ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94VanDerWaalsParameterTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94VanDerWaalsParameterTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94VanDerWaalsParameterTable()

CDPL::ForceField::MMFF94VanDerWaalsParameterTable::MMFF94VanDerWaalsParameterTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::addEntry ( unsigned int  atom_type,
double  atom_pol,
double  eff_el_num,
double  fact_a,
double  fact_g,
HDonorAcceptorType  don_acc_type 
)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntry ( unsigned int  atom_type) const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94VanDerWaalsParameterTable::removeEntry ( unsigned int  atom_type)

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::removeEntry ( const EntryIterator it)

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::end ( )

◆ setExponent()

void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setExponent ( double  value)

◆ setBeta()

void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setBeta ( double  value)

◆ setFactorB()

void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setFactorB ( double  value)

◆ setFactorDARAD()

void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setFactorDARAD ( double  value)

◆ setFactorDAEPS()

void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setFactorDAEPS ( double  value)

◆ getExponent()

double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getExponent ( ) const

Returns the exponent used in the calculation of van der Waals interaction energies.

Returns
The exponent.

◆ getFactorB()

double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getFactorB ( ) const

Returns the value of the B factor used in the calculation of van der Waals interaction energies.

Returns
The value of the B factor.

◆ getBeta()

double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getBeta ( ) const

Returns the value of beta used in the calculation of van der Waals interaction energies.

Returns
The value of beta.

◆ getFactorDARAD()

double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getFactorDARAD ( ) const

Returns the value of the DARAD factor used in the calculation of van der Waals interaction energies.

Returns
The value of the DARAD factor.

◆ getFactorDAEPS()

double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getFactorDAEPS ( ) const

Returns the value of the DAEPS factor used in the calculation of van der Waals interaction energies.

Returns
The value of the DAEPS factor.

◆ load()

void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::load ( std::istream &  is)

◆ loadDefaults()

void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::set ( const SharedPointer table)
static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94VanDerWaalsParameterTable::get ( )
static

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