CDPL.ConfGen.TorsionCategory Class Reference

Inheritance diagram for CDPL.ConfGen.TorsionCategory:

Classes
class	CategorySequence
class	RuleSequence

Public Member Functions
None	__init__ ()
	Initializes the TorsionCategory instance.
None	__init__ (TorsionCategory cat)
	Initializes a copy of the TorsionCategory instance cat. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
TorsionCategory	assign (TorsionCategory cat)
	Replaces the current state of self with a copy of the state of the TorsionCategory instance cat. More...
str	getMatchPatternString ()
None	setMatchPatternString (str ptn_str)
Chem.MolecularGraph	getMatchPattern ()
None	setMatchPattern (Chem.MolecularGraph ptn)
int	getBondAtom1Type ()
None	setBondAtom1Type (int type)
int	getBondAtom2Type ()
None	setBondAtom2Type (int type)
str	getName ()
None	setName (str name)
int	getNumRules (bool recursive=False)
TorsionRule	getRule (int idx)
None	removeRule (int idx)
TorsionRule	addRule (TorsionRule rule)
RuleSequence	getRules ()
int	getNumCategories (bool recursive=False)
TorsionCategory	getCategory (int idx)
None	removeCategory (int idx)
TorsionCategory	addCategory (TorsionCategory cat)
CategorySequence	getCategories ()
None	clear ()
None	swap (TorsionCategory cat)

Properties
	objectID = property(getObjectID)
	rules = property(getRules)
	categories = property(getCategories)
	numRules = property(getNumRules)
	numCategories = property(getNumCategories)
	bondAtom1Type = property(getBondAtom1Type, setBondAtom1Type)
	bondAtom2Type = property(getBondAtom2Type, setBondAtom2Type)
	matchPatternString = property(getMatchPatternString, setMatchPatternString)
	matchPattern = property(getMatchPattern, setMatchPattern)
	name = property(getName, setName)

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.TorsionCategory.__init__

(

TorsionCategory

cat

)

Initializes a copy of the TorsionCategory instance cat.

Parameters

cat	The TorsionCategory instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.TorsionCategory.getObjectID

(

)

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

Different Python TorsionCategory 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 TorsionCategory 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.

assign()

TorsionCategory CDPL.ConfGen.TorsionCategory.assign

(

TorsionCategory

cat

)

Replaces the current state of self with a copy of the state of the TorsionCategory instance cat.

Parameters

cat	The TorsionCategory instance to copy.

Returns

self

getMatchPatternString()

str CDPL.ConfGen.TorsionCategory.getMatchPatternString

(

)

Returns

setMatchPatternString()

None CDPL.ConfGen.TorsionCategory.setMatchPatternString

(

str

ptn_str

)

Parameters

ptn_str

getMatchPattern()

Chem.MolecularGraph CDPL.ConfGen.TorsionCategory.getMatchPattern

(

)

Returns

setMatchPattern()

None CDPL.ConfGen.TorsionCategory.setMatchPattern

(

Chem.MolecularGraph

ptn

)

Parameters

ptn

getBondAtom1Type()

int CDPL.ConfGen.TorsionCategory.getBondAtom1Type

(

)

Returns

setBondAtom1Type()

None CDPL.ConfGen.TorsionCategory.setBondAtom1Type

(

int

type

)

Parameters

type

getBondAtom2Type()

int CDPL.ConfGen.TorsionCategory.getBondAtom2Type

(

)

Returns

setBondAtom2Type()

None CDPL.ConfGen.TorsionCategory.setBondAtom2Type

(

int

type

)

Parameters

type

getName()

str CDPL.ConfGen.TorsionCategory.getName

(

)

Returns

setName()

None CDPL.ConfGen.TorsionCategory.setName

(

str

name

)

Parameters

name

getNumRules()

int CDPL.ConfGen.TorsionCategory.getNumRules

(

bool

recursive = False

)

Parameters

recursive

Returns

getRule()

TorsionRule CDPL.ConfGen.TorsionCategory.getRule

(

int

idx

)

Parameters

idx

Returns

removeRule()

None CDPL.ConfGen.TorsionCategory.removeRule

(

int

idx

)

Parameters

idx

addRule()

TorsionRule CDPL.ConfGen.TorsionCategory.addRule

(

TorsionRule

rule

)

Parameters

rule

Returns

getRules()

RuleSequence CDPL.ConfGen.TorsionCategory.getRules

(

)

Returns

getNumCategories()

int CDPL.ConfGen.TorsionCategory.getNumCategories

(

bool

recursive = False

)

Parameters

recursive

Returns

getCategory()

TorsionCategory CDPL.ConfGen.TorsionCategory.getCategory

(

int

idx

)

Parameters

idx

Returns

removeCategory()

None CDPL.ConfGen.TorsionCategory.removeCategory

(

int

idx

)

Parameters

idx

addCategory()

TorsionCategory CDPL.ConfGen.TorsionCategory.addCategory

(

TorsionCategory

cat

)

Parameters

cat

Returns

getCategories()

CategorySequence CDPL.ConfGen.TorsionCategory.getCategories

(

)

Returns

swap()

None CDPL.ConfGen.TorsionCategory.swap

(

TorsionCategory

cat

)

Parameters

cat