CDPL.ForceField.MMFF94StretchBendParameterTable Class Reference

Data structure for the storage and lookup of MMFF94 stretch-bend interaction parameters. More...

Inheritance diagram for CDPL.ForceField.MMFF94StretchBendParameterTable:

Classes
class	Entry
	Data structure for the storage of values associated with a single table entry. More...

Public Member Functions
None	__init__ ()
	Constructs an empty MMFF94StretchBendParameterTable instance.
None	__init__ (MMFF94StretchBendParameterTable table)
	Initializes a copy of the MMFF94StretchBendParameterTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (int sb_type_idx, int term_atom1_type, int ctr_atom_type, int term_atom2_type, float ijk_force_const, float kji_force_const)
	Adds a new (or overwrites an existing) entry for the given query and parameter values. More...
bool	removeEntry (int sb_type_idx, int term_atom1_type, int ctr_atom_type, int term_atom2_type)
	Removes the entry matching the specified query values. More...
Entry	getEntry (int sb_type_idx, int term_atom1_type, int ctr_atom_type, int term_atom2_type)
	Returns a reference to the entry matching the specified query values. More...
None	clear ()
	Removes all entries from the table.
int	getNumEntries ()
	Returns the number of entries in the table. More...
list	getEntries ()
None	load (Base.IStream is)
	Loads table entries from the input stream is. More...
None	loadDefaults ()
	Loads the built-in default MMFF94 stretch-bend parameter entries.
MMFF94StretchBendParameterTable	assign (MMFF94StretchBendParameterTable table)
	Replaces the current state of self with a copy of the state of the MMFF94StretchBendParameterTable instance table. More...

Static Public Member Functions
None	set (MMFF94StretchBendParameterTable table)
	Replaces the process-wide default table by table. More...
MMFF94StretchBendParameterTable	get ()
	Returns the process-wide default table (lazily initialized on first call). More...

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

Detailed Description

Data structure for the storage and lookup of MMFF94 stretch-bend interaction parameters.

Two directional force constants are stored per entry: IJK couples the bond i-j to the angle i-j-k, and KJI couples the bond j-k to the same angle.

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.MMFF94StretchBendParameterTable.__init__

(

MMFF94StretchBendParameterTable

table

)

Initializes a copy of the MMFF94StretchBendParameterTable instance table.

Parameters

table

The MMFF94StretchBendParameterTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94StretchBendParameterTable.getObjectID

(

)

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

Different Python MMFF94StretchBendParameterTable 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 MMFF94StretchBendParameterTable 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.MMFF94StretchBendParameterTable.addEntry	(	int	sb_type_idx,
		int	term_atom1_type,
		int	ctr_atom_type,
		int	term_atom2_type,
		float	ijk_force_const,
		float	kji_force_const
	)

Adds a new (or overwrites an existing) entry for the given query and parameter values.

Parameters

sb_type_idx	The MMFF94 stretch-bend type index.
term_atom1_type	The numeric MMFF94 atom type of the first terminal atom.
ctr_atom_type	The numeric MMFF94 atom type of the center atom.
term_atom2_type	The numeric MMFF94 atom type of the second terminal atom.
ijk_force_const	The IJK stretch-bend force constant.
kji_force_const	The KJI stretch-bend force constant.

removeEntry()

bool CDPL.ForceField.MMFF94StretchBendParameterTable.removeEntry	(	int	sb_type_idx,
		int	term_atom1_type,
		int	ctr_atom_type,
		int	term_atom2_type
	)

Removes the entry matching the specified query values.

Parameters

sb_type_idx	The MMFF94 stretch-bend type index.
term_atom1_type	The numeric MMFF94 atom type of the first terminal atom.
ctr_atom_type	The numeric MMFF94 atom type of the center atom.
term_atom2_type	The numeric MMFF94 atom type of the second terminal atom.

Returns

True if a matching entry was removed, and False if no such entry existed.

getEntry()

Entry CDPL.ForceField.MMFF94StretchBendParameterTable.getEntry	(	int	sb_type_idx,
		int	term_atom1_type,
		int	ctr_atom_type,
		int	term_atom2_type
	)

Returns a reference to the entry matching the specified query values.

Parameters

sb_type_idx	The MMFF94 stretch-bend type index.
term_atom1_type	The numeric MMFF94 atom type of the first terminal atom.
ctr_atom_type	The numeric MMFF94 atom type of the center atom.
term_atom2_type	The numeric MMFF94 atom type of the second terminal atom.

Returns

A reference to the matching entry or to an uninitialized entry if no matching entry exists.

getNumEntries()

int CDPL.ForceField.MMFF94StretchBendParameterTable.getNumEntries

(

)

Returns the number of entries in the table.

Returns

The entry count.

getEntries()

list CDPL.ForceField.MMFF94StretchBendParameterTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94StretchBendParameterTable.load

(

Base.IStream

is

)

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

assign()

MMFF94StretchBendParameterTable CDPL.ForceField.MMFF94StretchBendParameterTable.assign

(

MMFF94StretchBendParameterTable

table

)

Replaces the current state of self with a copy of the state of the MMFF94StretchBendParameterTable instance table.

Parameters

table

The MMFF94StretchBendParameterTable instance to copy.

Returns

self

set()

None CDPL.ForceField.MMFF94StretchBendParameterTable.set ( MMFF94StretchBendParameterTable  table )

static

Replaces the process-wide default table by table.

Parameters

table

The new default table (a nullptr resets to the built-in default).

get()

MMFF94StretchBendParameterTable CDPL.ForceField.MMFF94StretchBendParameterTable.get ( )

static

Returns the process-wide default table (lazily initialized on first call).

Returns

A shared reference to the default table.