CDPL.ForceField.MMFF94AtomTypePropertyTable Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94AtomTypePropertyTable:

Classes
class	Entry

Public Member Functions
None	__init__ ()
	Initializes the MMFF94AtomTypePropertyTable instance.
None	__init__ (MMFF94AtomTypePropertyTable table)
	Initializes a copy of the MMFF94AtomTypePropertyTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (int atom_type, int atomic_no, int num_nbrs, int valence, bool has_pi_lp, int mltb_desig, bool is_arom, bool lin_bnd_ang, bool has_mb_or_sb)
bool	removeEntry (int atom_type)
Entry	getEntry (int atom_type)
None	clear ()
int	getNumEntries ()
list	getEntries ()
None	load (Base.IStream is)
None	loadDefaults ()
MMFF94AtomTypePropertyTable	assign (MMFF94AtomTypePropertyTable table)
	Replaces the current state of self with a copy of the state of the MMFF94AtomTypePropertyTable instance table. More...

Static Public Member Functions
None	set (MMFF94AtomTypePropertyTable table)
MMFF94AtomTypePropertyTable	get ()

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

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.MMFF94AtomTypePropertyTable.__init__

(

MMFF94AtomTypePropertyTable

table

)

Initializes a copy of the MMFF94AtomTypePropertyTable instance table.

Parameters

table

The MMFF94AtomTypePropertyTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94AtomTypePropertyTable.getObjectID

(

)

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

Different Python MMFF94AtomTypePropertyTable 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 MMFF94AtomTypePropertyTable 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.MMFF94AtomTypePropertyTable.addEntry	(	int	atom_type,
		int	atomic_no,
		int	num_nbrs,
		int	valence,
		bool	has_pi_lp,
		int	mltb_desig,
		bool	is_arom,
		bool	lin_bnd_ang,
		bool	has_mb_or_sb
	)

Parameters

atom_type
atomic_no
num_nbrs
valence
has_pi_lp
mltb_desig
is_arom
lin_bnd_ang
has_mb_or_sb

removeEntry()

bool CDPL.ForceField.MMFF94AtomTypePropertyTable.removeEntry

(

int

atom_type

)

Parameters

atom_type

Returns

getEntry()

Entry CDPL.ForceField.MMFF94AtomTypePropertyTable.getEntry

(

int

atom_type

)

Parameters

atom_type

Returns

getNumEntries()

int CDPL.ForceField.MMFF94AtomTypePropertyTable.getNumEntries

(

)

Returns

getEntries()

list CDPL.ForceField.MMFF94AtomTypePropertyTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94AtomTypePropertyTable.load

(

Base.IStream

is

)

Parameters

is

assign()

MMFF94AtomTypePropertyTable CDPL.ForceField.MMFF94AtomTypePropertyTable.assign

(

MMFF94AtomTypePropertyTable

table

)

Replaces the current state of self with a copy of the state of the MMFF94AtomTypePropertyTable instance table.

Parameters

table

The MMFF94AtomTypePropertyTable instance to copy.

Returns

self

set()

None CDPL.ForceField.MMFF94AtomTypePropertyTable.set ( MMFF94AtomTypePropertyTable  table )

static

Parameters

table

get()

MMFF94AtomTypePropertyTable CDPL.ForceField.MMFF94AtomTypePropertyTable.get ( )

static

Parameters

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Returns