CDPL.ForceField.UFFAtomTypePropertyTable Class Reference

Inheritance diagram for CDPL.ForceField.UFFAtomTypePropertyTable:

Classes
class	Entry

Public Member Functions
None	__init__ ()
	Initializes the UFFAtomTypePropertyTable instance.
None	__init__ (UFFAtomTypePropertyTable table)
	Initializes a copy of the UFFAtomTypePropertyTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (int atom_type, str atom_type_sym, int atomic_no, float bond_rad, float bond_ang, float vdw_dist, float vdw_energy, float vdw_scale, float eff_charge)
bool	removeEntry (int atom_type)
Entry	getEntry (int atom_type)
None	clear ()
int	getNumEntries ()
list	getEntries ()
None	loadDefaults ()
UFFAtomTypePropertyTable	assign (UFFAtomTypePropertyTable table)
	Replaces the current state of self with a copy of the state of the UFFAtomTypePropertyTable instance table. More...

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

Properties
	objectID = property(getObjectID)
	numEntries = property(getNumEntries)
	entries = property(getEntries)

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.UFFAtomTypePropertyTable.__init__

(

UFFAtomTypePropertyTable

table

)

Initializes a copy of the UFFAtomTypePropertyTable instance table.

Parameters

table

The UFFAtomTypePropertyTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.UFFAtomTypePropertyTable.getObjectID

(

)

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

Different Python UFFAtomTypePropertyTable 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 UFFAtomTypePropertyTable 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.UFFAtomTypePropertyTable.addEntry	(	int	atom_type,
		str	atom_type_sym,
		int	atomic_no,
		float	bond_rad,
		float	bond_ang,
		float	vdw_dist,
		float	vdw_energy,
		float	vdw_scale,
		float	eff_charge
	)

Parameters

atom_type
atom_type_sym
atomic_no
bond_rad
bond_ang
vdw_dist
vdw_energy
vdw_scale
eff_charge

removeEntry()

bool CDPL.ForceField.UFFAtomTypePropertyTable.removeEntry

(

int

atom_type

)

Parameters

atom_type

Returns

getEntry()

Entry CDPL.ForceField.UFFAtomTypePropertyTable.getEntry

(

int

atom_type

)

Parameters

atom_type

Returns

getNumEntries()

int CDPL.ForceField.UFFAtomTypePropertyTable.getNumEntries

(

)

Returns

getEntries()

list CDPL.ForceField.UFFAtomTypePropertyTable.getEntries

(

)

Returns

assign()

UFFAtomTypePropertyTable CDPL.ForceField.UFFAtomTypePropertyTable.assign

(

UFFAtomTypePropertyTable

table

)

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

Parameters

table

The UFFAtomTypePropertyTable instance to copy.

Returns

self

set()

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

static

Parameters

table

get()

UFFAtomTypePropertyTable CDPL.ForceField.UFFAtomTypePropertyTable.get ( )

static

Parameters

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Returns