CDPL.ForceField.MMFF94DefaultStretchBendParameterTable Class Reference

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

Inheritance diagram for CDPL.ForceField.MMFF94DefaultStretchBendParameterTable:

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 MMFF94DefaultStretchBendParameterTable instance.
None	__init__ (MMFF94DefaultStretchBendParameterTable table)
	Initializes a copy of the MMFF94DefaultStretchBendParameterTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (int term_atom1_pte_row, int ctr_atom_pte_row, int term_atom2_pte_row, 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 term_atom1_pte_row, int ctr_atom_pte_row, int term_atom2_pte_row)
	Removes the entry matching the specified query values. More...
Entry	getEntry (int term_atom1_pte_row, int ctr_atom_pte_row, int term_atom2_pte_row)
	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 fallback parameter entries.
MMFF94DefaultStretchBendParameterTable	assign (MMFF94DefaultStretchBendParameterTable table)
	Replaces the current state of self with a copy of the state of the MMFF94DefaultStretchBendParameterTable instance table. More...

Static Public Member Functions
None	set (MMFF94DefaultStretchBendParameterTable table)
	Replaces the process-wide default table by table. More...
MMFF94DefaultStretchBendParameterTable	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 fallback parameters.

The PTE row of an atom is the row index in the periodic table of the elements. Two directional force constants are stored per entry (IJK and KJI) — see ForceFIeld.MMFF94StretchBendParameterTable for the coupling semantics.

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.__init__

(

MMFF94DefaultStretchBendParameterTable

table

)

Initializes a copy of the MMFF94DefaultStretchBendParameterTable instance table.

Parameters

table

The MMFF94DefaultStretchBendParameterTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.getObjectID

(

)

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

Different Python MMFF94DefaultStretchBendParameterTable 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 MMFF94DefaultStretchBendParameterTable 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.MMFF94DefaultStretchBendParameterTable.addEntry	(	int	term_atom1_pte_row,
		int	ctr_atom_pte_row,
		int	term_atom2_pte_row,
		float	ijk_force_const,
		float	kji_force_const
	)

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

Parameters

term_atom1_pte_row	The PTE row of the first terminal atom.
ctr_atom_pte_row	The PTE row of the center atom.
term_atom2_pte_row	The PTE row 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.MMFF94DefaultStretchBendParameterTable.removeEntry	(	int	term_atom1_pte_row,
		int	ctr_atom_pte_row,
		int	term_atom2_pte_row
	)

Removes the entry matching the specified query values.

Parameters

term_atom1_pte_row	The PTE row of the first terminal atom.
ctr_atom_pte_row	The PTE row of the center atom.
term_atom2_pte_row	The PTE row of the second terminal atom.

Returns

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

getEntry()

Entry CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.getEntry	(	int	term_atom1_pte_row,
		int	ctr_atom_pte_row,
		int	term_atom2_pte_row
	)

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

Parameters

term_atom1_pte_row	The PTE row of the first terminal atom.
ctr_atom_pte_row	The PTE row of the center atom.
term_atom2_pte_row	The PTE row 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.MMFF94DefaultStretchBendParameterTable.getNumEntries

(

)

Returns the number of entries in the table.

Returns

The entry count.

getEntries()

list CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.load

(

Base.IStream

is

)

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

assign()

MMFF94DefaultStretchBendParameterTable CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.assign

(

MMFF94DefaultStretchBendParameterTable

table

)

Replaces the current state of self with a copy of the state of the MMFF94DefaultStretchBendParameterTable instance table.

Parameters

table

The MMFF94DefaultStretchBendParameterTable instance to copy.

Returns

self

set()

None CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.set ( MMFF94DefaultStretchBendParameterTable  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()

MMFF94DefaultStretchBendParameterTable CDPL.ForceField.MMFF94DefaultStretchBendParameterTable.get ( )

static

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

Returns

A shared reference to the default table.