CDPL.ForceField.UFFAtomTypePropertyTable.Entry Class Reference

Inheritance diagram for CDPL.ForceField.UFFAtomTypePropertyTable.Entry:

Public Member Functions
None	__init__ ()
	Initializes the Entry instance.
None	__init__ (Entry entry)
	Initializes a copy of the Entry instance entry. More...
None	__init__ (int atom_type, str atom_type_sym, int atomic_no, float bond_rad, float bond_ang, float vdw_dist, float vdw_energy, float vdw_scale, float eff_charge)
	Initializes the Entry instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
Entry	assign (Entry entry)
	Replaces the current state of self with a copy of the state of the Entry instance entry. More...
int	getAtomType ()
int	getAtomicNumber ()
str	getAtomTypeSymbol ()
float	getBondRadius ()
float	getBondAngle ()
float	getVdWDistance ()
float	getVdWEnergy ()
float	getVdWScale ()
float	getEffectiveCharge ()
bool	__nonzero__ ()
bool	__bool__ ()

Properties
	objectID = property(getObjectID)
	atomType = property(getAtomType)
	atomicNumber = property(getAtomicNumber)
	atomTypeSymbol = property(getAtomTypeSymbol)
	bondRadius = property(getBondRadius)
	bondAngle = property(getBondAngle)
	vdwDistance = property(getVdWDistance)
	vdwEnergy = property(getVdWEnergy)
	vdwScale = property(getVdWScale)
	effectiveCharge = property(getEffectiveCharge)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.UFFAtomTypePropertyTable.Entry.__init__

(

Entry

entry

)

Initializes a copy of the Entry instance entry.

Parameters

entry

The Entry instance to copy.

__init__() [2/2]

None CDPL.ForceField.UFFAtomTypePropertyTable.Entry.__init__	(	int	atom_type,
		str	atom_type_sym,
		int	atomic_no,
		float	bond_rad,
		float	bond_ang,
		float	vdw_dist,
		float	vdw_energy,
		float	vdw_scale,
		float	eff_charge
	)

Initializes the Entry instance.

Parameters

atom_type
atom_type_sym
atomic_no
bond_rad
bond_ang
vdw_dist
vdw_energy
vdw_scale
eff_charge

Member Function Documentation

getObjectID()

int CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getObjectID

(

)

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

Different Python Entry 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 Entry 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()

Entry CDPL.ForceField.UFFAtomTypePropertyTable.Entry.assign

(

Entry

entry

)

Replaces the current state of self with a copy of the state of the Entry instance entry.

Parameters

entry

The Entry instance to copy.

Returns

self

getAtomType()

int CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getAtomType

(

)

Returns

getAtomicNumber()

int CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getAtomicNumber

(

)

Returns

getAtomTypeSymbol()

str CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getAtomTypeSymbol

(

)

Returns

getBondRadius()

float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getBondRadius

(

)

Returns

getBondAngle()

float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getBondAngle

(

)

Returns

getVdWDistance()

float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getVdWDistance

(

)

Returns

getVdWEnergy()

float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getVdWEnergy

(

)

Returns

getVdWScale()

float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getVdWScale

(

)

Returns

getEffectiveCharge()

float CDPL.ForceField.UFFAtomTypePropertyTable.Entry.getEffectiveCharge

(

)

Returns

__nonzero__()

bool CDPL.ForceField.UFFAtomTypePropertyTable.Entry.__nonzero__

(

)

Returns

__bool__()

bool CDPL.ForceField.UFFAtomTypePropertyTable.Entry.__bool__

(

)

Returns