CDPL.ForceField.MMFF94VanDerWaalsParameterTable Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94VanDerWaalsParameterTable:

Classes
class	Entry

Public Member Functions
None	__init__ ()
	Initializes the MMFF94VanDerWaalsParameterTable instance.
None	__init__ (MMFF94VanDerWaalsParameterTable table)
	Initializes a copy of the MMFF94VanDerWaalsParameterTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (int atom_type, float atom_pol, float eff_el_num, float fact_a, float fact_g, HDonorAcceptorType don_acc_type)
bool	removeEntry (int atom_type)
Entry	getEntry (int atom_type)
None	clear ()
int	getNumEntries ()
list	getEntries ()
None	load (Base.IStream is)
None	loadDefaults ()
MMFF94VanDerWaalsParameterTable	assign (MMFF94VanDerWaalsParameterTable table)
	Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsParameterTable instance table. More...
None	setExponent (float value)
None	setBeta (float value)
None	setFactorB (float value)
None	setFactorDARAD (float value)
None	setFactorDAEPS (float value)
float	getExponent ()
	Returns the exponent used in the calculation of van der Waals interaction energies. More...
float	getFactorB ()
	Returns the value of the B factor used in the calculation of van der Waals interaction energies. More...
float	getBeta ()
	Returns the value of beta used in the calculation of van der Waals interaction energies. More...
float	getFactorDARAD ()
	Returns the value of the DARAD factor used in the calculation of van der Waals interaction energies. More...
float	getFactorDAEPS ()
	Returns the value of the DAEPS factor used in the calculation of van der Waals interaction energies. More...

Static Public Member Functions
None	set (MMFF94VanDerWaalsParameterTable table)
MMFF94VanDerWaalsParameterTable	get ()

Properties
	objectID = property(getObjectID)
	numEntries = property(getNumEntries)
	entries = property(getEntries)
	exponent = property(getExponent, setExponent)
	beta = property(getBeta, setBeta)
	factorB = property(getFactorB, setFactorB)
	factorDARAD = property(getFactorDARAD, setFactorDARAD)
	factorDAEPS = property(getFactorDAEPS, setFactorDAEPS)

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.__init__

(

MMFF94VanDerWaalsParameterTable

table

)

Initializes a copy of the MMFF94VanDerWaalsParameterTable instance table.

Parameters

table

The MMFF94VanDerWaalsParameterTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python MMFF94VanDerWaalsParameterTable instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two MMFF94VanDerWaalsParameterTable instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

addEntry()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.addEntry	(	int	atom_type,
		float	atom_pol,
		float	eff_el_num,
		float	fact_a,
		float	fact_g,
		HDonorAcceptorType	don_acc_type
	)

Parameters

atom_type
atom_pol
eff_el_num
fact_a
fact_g
don_acc_type

removeEntry()

bool CDPL.ForceField.MMFF94VanDerWaalsParameterTable.removeEntry

(

int

atom_type

)

Parameters

atom_type

Returns

getEntry()

Entry CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getEntry

(

int

atom_type

)

Parameters

atom_type

Returns

getNumEntries()

int CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getNumEntries

(

)

Returns

getEntries()

list CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.load

(

Base.IStream

is

)

Parameters

is

assign()

MMFF94VanDerWaalsParameterTable CDPL.ForceField.MMFF94VanDerWaalsParameterTable.assign

(

MMFF94VanDerWaalsParameterTable

table

)

Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsParameterTable instance table.

Parameters

table

The MMFF94VanDerWaalsParameterTable instance to copy.

Returns

self

setExponent()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setExponent

(

float

value

)

Parameters

value

setBeta()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setBeta

(

float

value

)

Parameters

value

setFactorB()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setFactorB

(

float

value

)

Parameters

value

setFactorDARAD()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setFactorDARAD

(

float

value

)

Parameters

value

setFactorDAEPS()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setFactorDAEPS

(

float

value

)

Parameters

value

getExponent()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getExponent

(

)

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

Returns

The exponent.

getFactorB()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getFactorB

(

)

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()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getBeta

(

)

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

Returns

The value of beta.

getFactorDARAD()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getFactorDARAD

(

)

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()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getFactorDAEPS

(

)

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

Returns

The value of the DAEPS factor.

set()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.set ( MMFF94VanDerWaalsParameterTable  table )

static

Parameters

table

get()

MMFF94VanDerWaalsParameterTable CDPL.ForceField.MMFF94VanDerWaalsParameterTable.get ( )

static

Parameters

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Returns