Chemical Data Processing Library Python API - Version 1.1.1
Classes | Public Member Functions | Static Public Member Functions | Properties | List of all members
CDPL.ForceField.MMFF94VanDerWaalsParameterTable Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94VanDerWaalsParameterTable:

Classes

class  Entry
 

Public Member Functions

None __init__ ()
 Initializes the MMFF94VanDerWaalsParameterTable instance.
 
None __init__ (MMFF94VanDerWaalsParameterTable table)
 Initializes a copy of the MMFF94VanDerWaalsParameterTable instance table. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
None addEntry (int atom_type, float atom_pol, float eff_el_num, float fact_a, float fact_g, HDonorAcceptorType don_acc_type)
 
bool removeEntry (int atom_type)
 
Entry getEntry (int atom_type)
 
None clear ()
 
int getNumEntries ()
 
list getEntries ()
 
None load (Base.IStream is)
 
None loadDefaults ()
 
MMFF94VanDerWaalsParameterTable assign (MMFF94VanDerWaalsParameterTable table)
 Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsParameterTable instance table. More...
 
None setExponent (float value)
 
None setBeta (float value)
 
None setFactorB (float value)
 
None setFactorDARAD (float value)
 
None setFactorDAEPS (float value)
 
float getExponent ()
 Returns the exponent used in the calculation of van der Waals interaction energies. More...
 
float getFactorB ()
 Returns the value of the B factor used in the calculation of van der Waals interaction energies. More...
 
float getBeta ()
 Returns the value of beta used in the calculation of van der Waals interaction energies. More...
 
float getFactorDARAD ()
 Returns the value of the DARAD factor used in the calculation of van der Waals interaction energies. More...
 
float getFactorDAEPS ()
 Returns the value of the DAEPS factor used in the calculation of van der Waals interaction energies. More...
 

Static Public Member Functions

None set (MMFF94VanDerWaalsParameterTable table)
 
MMFF94VanDerWaalsParameterTable get ()
 

Properties

 objectID = property(getObjectID)
 
 numEntries = property(getNumEntries)
 
 entries = property(getEntries)
 
 exponent = property(getExponent, setExponent)
 
 beta = property(getBeta, setBeta)
 
 factorB = property(getFactorB, setFactorB)
 
 factorDARAD = property(getFactorDARAD, setFactorDARAD)
 
 factorDAEPS = property(getFactorDAEPS, setFactorDAEPS)
 

Constructor & Destructor Documentation

◆ __init__()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.__init__ ( MMFF94VanDerWaalsParameterTable  table)

Initializes a copy of the MMFF94VanDerWaalsParameterTable instance table.

Parameters
tableThe MMFF94VanDerWaalsParameterTable instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getObjectID ( )

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

Different Python MMFF94VanDerWaalsParameterTable 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 MMFF94VanDerWaalsParameterTable 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.MMFF94VanDerWaalsParameterTable.addEntry ( int  atom_type,
float  atom_pol,
float  eff_el_num,
float  fact_a,
float  fact_g,
HDonorAcceptorType  don_acc_type 
)
Parameters
atom_type
atom_pol
eff_el_num
fact_a
fact_g
don_acc_type

◆ removeEntry()

bool CDPL.ForceField.MMFF94VanDerWaalsParameterTable.removeEntry ( int  atom_type)
Parameters
atom_type
Returns

◆ getEntry()

Entry CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getEntry ( int  atom_type)
Parameters
atom_type
Returns

◆ getNumEntries()

int CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getNumEntries ( )
Returns

◆ getEntries()

list CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getEntries ( )
Returns

◆ load()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.load ( Base.IStream  is)
Parameters
is

◆ assign()

MMFF94VanDerWaalsParameterTable CDPL.ForceField.MMFF94VanDerWaalsParameterTable.assign ( MMFF94VanDerWaalsParameterTable  table)

Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsParameterTable instance table.

Parameters
tableThe MMFF94VanDerWaalsParameterTable instance to copy.
Returns
self

◆ setExponent()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setExponent ( float  value)
Parameters
value

◆ setBeta()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setBeta ( float  value)
Parameters
value

◆ setFactorB()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setFactorB ( float  value)
Parameters
value

◆ setFactorDARAD()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setFactorDARAD ( float  value)
Parameters
value

◆ setFactorDAEPS()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setFactorDAEPS ( float  value)
Parameters
value

◆ getExponent()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getExponent ( )

Returns the exponent used in the calculation of van der Waals interaction energies.

Returns
The exponent.

◆ getFactorB()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getFactorB ( )

Returns the value of the B factor used in the calculation of van der Waals interaction energies.

Returns
The value of the B factor.

◆ getBeta()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getBeta ( )

Returns the value of beta used in the calculation of van der Waals interaction energies.

Returns
The value of beta.

◆ getFactorDARAD()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getFactorDARAD ( )

Returns the value of the DARAD factor used in the calculation of van der Waals interaction energies.

Returns
The value of the DARAD factor.

◆ getFactorDAEPS()

float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getFactorDAEPS ( )

Returns the value of the DAEPS factor used in the calculation of van der Waals interaction energies.

Returns
The value of the DAEPS factor.

◆ set()

None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.set ( MMFF94VanDerWaalsParameterTable  table)
static
Parameters
table

◆ get()

MMFF94VanDerWaalsParameterTable CDPL.ForceField.MMFF94VanDerWaalsParameterTable.get ( )
static
Parameters
<br>
Returns