CDPL.ForceField.MMFF94BondStretchingRuleParameterTable Class Reference

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

Inheritance diagram for CDPL.ForceField.MMFF94BondStretchingRuleParameterTable:

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 MMFF94BondStretchingRuleParameterTable instance.
None	__init__ (MMFF94BondStretchingRuleParameterTable table)
	Initializes a copy of the MMFF94BondStretchingRuleParameterTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (int atomic_no1, int atomic_no2, 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 atomic_no1, int atomic_no2)
	Removes the entry matching the specified query values. More...
Entry	getEntry (int atomic_no1, int atomic_no2)
	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 rule parameter entries.
MMFF94BondStretchingRuleParameterTable	assign (MMFF94BondStretchingRuleParameterTable table)
	Replaces the current state of self with a copy of the state of the MMFF94BondStretchingRuleParameterTable instance table. More...

Static Public Member Functions
None	set (MMFF94BondStretchingRuleParameterTable table)
	Replaces the process-wide default table by table. More...
MMFF94BondStretchingRuleParameterTable	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 fallback parameters.

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.MMFF94BondStretchingRuleParameterTable.__init__

(

MMFF94BondStretchingRuleParameterTable

table

)

Initializes a copy of the MMFF94BondStretchingRuleParameterTable instance table.

Parameters

table

The MMFF94BondStretchingRuleParameterTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94BondStretchingRuleParameterTable.getObjectID

(

)

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

Different Python MMFF94BondStretchingRuleParameterTable 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 MMFF94BondStretchingRuleParameterTable 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.MMFF94BondStretchingRuleParameterTable.addEntry	(	int	atomic_no1,
		int	atomic_no2,
		float	force_const,
		float	ref_length
	)

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

Parameters

atomic_no1	The atomic number of the first bonded atom.
atomic_no2	The atomic number of the second bonded atom.
force_const	The bond-stretching force constant.
ref_length	The reference bond length.

removeEntry()

bool CDPL.ForceField.MMFF94BondStretchingRuleParameterTable.removeEntry	(	int	atomic_no1,
		int	atomic_no2
	)

Removes the entry matching the specified query values.

Parameters

atomic_no1	The atomic number of the first bonded atom.
atomic_no2	The atomic number of the second bonded atom.

Returns

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

getEntry()

Entry CDPL.ForceField.MMFF94BondStretchingRuleParameterTable.getEntry	(	int	atomic_no1,
		int	atomic_no2
	)

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

Parameters

atomic_no1	The atomic number of the first bonded atom.
atomic_no2	The atomic number 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.MMFF94BondStretchingRuleParameterTable.getNumEntries

(

)

Returns the number of entries in the table.

Returns

The entry count.

getEntries()

list CDPL.ForceField.MMFF94BondStretchingRuleParameterTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94BondStretchingRuleParameterTable.load

(

Base.IStream

is

)

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

assign()

MMFF94BondStretchingRuleParameterTable CDPL.ForceField.MMFF94BondStretchingRuleParameterTable.assign

(

MMFF94BondStretchingRuleParameterTable

table

)

Replaces the current state of self with a copy of the state of the MMFF94BondStretchingRuleParameterTable instance table.

Parameters

table

The MMFF94BondStretchingRuleParameterTable instance to copy.

Returns

self

set()

None CDPL.ForceField.MMFF94BondStretchingRuleParameterTable.set ( MMFF94BondStretchingRuleParameterTable  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()

MMFF94BondStretchingRuleParameterTable CDPL.ForceField.MMFF94BondStretchingRuleParameterTable.get ( )

static

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

Returns

A shared reference to the default table.