CDPL.ForceField.MMFF94BondStretchingParameterTable Class Reference

Data structure for the storage and lookup of MMFF94 bond-stretching interaction parameters. More...

Inheritance diagram for CDPL.ForceField.MMFF94BondStretchingParameterTable:

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 MMFF94BondStretchingParameterTable instance.
None	__init__ (MMFF94BondStretchingParameterTable table)
	Initializes a copy of the MMFF94BondStretchingParameterTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (int bond_type_idx, int atom1_type, int atom2_type, float force_const, float ref_length)
	Adds a new (or overwrites an existing) entry for the given query and parameter values. More...
bool	removeEntry (int bond_type_idx, int atom1_type, int atom2_type)
	Removes the entry matching the specified query values. More...
Entry	getEntry (int bond_type_idx, int atom1_type, int 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 bond-stretching parameter entries.
MMFF94BondStretchingParameterTable	assign (MMFF94BondStretchingParameterTable table)
	Replaces the current state of self with a copy of the state of the MMFF94BondStretchingParameterTable instance table. More...

Static Public Member Functions
None	set (MMFF94BondStretchingParameterTable table)
	Replaces the process-wide default table by table. More...
MMFF94BondStretchingParameterTable	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 bond-stretching interaction parameters.

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.MMFF94BondStretchingParameterTable.__init__

(

MMFF94BondStretchingParameterTable

table

)

Initializes a copy of the MMFF94BondStretchingParameterTable instance table.

Parameters

table

The MMFF94BondStretchingParameterTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94BondStretchingParameterTable.getObjectID

(

)

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

Different Python MMFF94BondStretchingParameterTable 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 MMFF94BondStretchingParameterTable 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.MMFF94BondStretchingParameterTable.addEntry	(	int	bond_type_idx,
		int	atom1_type,
		int	atom2_type,
		float	force_const,
		float	ref_length
	)

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

Parameters

bond_type_idx	The MMFF94 bond type index.
atom1_type	The numeric MMFF94 atom type of the first bonded atom.
atom2_type	The numeric MMFF94 atom type of the second bonded atom.
force_const	The bond-stretching force constant.
ref_length	The reference bond length.

removeEntry()

bool CDPL.ForceField.MMFF94BondStretchingParameterTable.removeEntry	(	int	bond_type_idx,
		int	atom1_type,
		int	atom2_type
	)

Removes the entry matching the specified query values.

Parameters

bond_type_idx	The MMFF94 bond type index.
atom1_type	The numeric MMFF94 atom type of the first bonded atom.
atom2_type	The numeric MMFF94 atom type of the second bonded atom.

Returns

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

getEntry()

Entry CDPL.ForceField.MMFF94BondStretchingParameterTable.getEntry	(	int	bond_type_idx,
		int	atom1_type,
		int	atom2_type
	)

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

Parameters

bond_type_idx	The MMFF94 bond type index.
atom1_type	The numeric MMFF94 atom type of the first bonded atom.
atom2_type	The numeric MMFF94 atom type of the second bonded atom.

Returns

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

getNumEntries()

int CDPL.ForceField.MMFF94BondStretchingParameterTable.getNumEntries

(

)

Returns the number of entries in the table.

Returns

The entry count.

getEntries()

list CDPL.ForceField.MMFF94BondStretchingParameterTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94BondStretchingParameterTable.load

(

Base.IStream

is

)

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

assign()

MMFF94BondStretchingParameterTable CDPL.ForceField.MMFF94BondStretchingParameterTable.assign

(

MMFF94BondStretchingParameterTable

table

)

Replaces the current state of self with a copy of the state of the MMFF94BondStretchingParameterTable instance table.

Parameters

table

The MMFF94BondStretchingParameterTable instance to copy.

Returns

self

set()

None CDPL.ForceField.MMFF94BondStretchingParameterTable.set ( MMFF94BondStretchingParameterTable  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()

MMFF94BondStretchingParameterTable CDPL.ForceField.MMFF94BondStretchingParameterTable.get ( )

static

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

Returns

A shared reference to the default table.