CDPL::ForceField::MMFF94VanDerWaalsParameterTable Class Reference

#include <MMFF94VanDerWaalsParameterTable.hpp>

Classes
class	Entry

Public Types
typedef std::shared_ptr< MMFF94VanDerWaalsParameterTable >	SharedPointer
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 Entry &	getEntry (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 SharedPointer &	get ()

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<MMFF94VanDerWaalsParameterTable> CDPL::ForceField::MMFF94VanDerWaalsParameterTable::SharedPointer

HDonorAcceptorType

typedef MMFF94VanDerWaalsInteraction::HDonorAcceptorType CDPL::ForceField::MMFF94VanDerWaalsParameterTable::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

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

• MMFF94VanDerWaalsParameterTable.hpp