Chemical Data Processing Library Python API - Version 1.1.1
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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) | |
None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.__init__ | ( | MMFF94VanDerWaalsParameterTable | table | ) |
Initializes a copy of the MMFF94VanDerWaalsParameterTable instance table.
table | The MMFF94VanDerWaalsParameterTable instance to copy. |
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()
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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 | ||
) |
atom_type | |
atom_pol | |
eff_el_num | |
fact_a | |
fact_g | |
don_acc_type |
bool CDPL.ForceField.MMFF94VanDerWaalsParameterTable.removeEntry | ( | int | atom_type | ) |
atom_type |
Entry CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getEntry | ( | int | atom_type | ) |
atom_type |
int CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getNumEntries | ( | ) |
list CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getEntries | ( | ) |
None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.load | ( | Base.IStream | is | ) |
is |
MMFF94VanDerWaalsParameterTable CDPL.ForceField.MMFF94VanDerWaalsParameterTable.assign | ( | MMFF94VanDerWaalsParameterTable | table | ) |
Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsParameterTable instance table.
table | The MMFF94VanDerWaalsParameterTable instance to copy. |
None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setExponent | ( | float | value | ) |
value |
None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setBeta | ( | float | value | ) |
value |
None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setFactorB | ( | float | value | ) |
value |
None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setFactorDARAD | ( | float | value | ) |
value |
None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.setFactorDAEPS | ( | float | value | ) |
value |
float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getExponent | ( | ) |
Returns the exponent used in the calculation of van der Waals interaction energies.
float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getFactorB | ( | ) |
Returns the value of the B factor used in the calculation of van der Waals interaction energies.
float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getBeta | ( | ) |
Returns the value of beta used in the calculation of van der Waals interaction energies.
float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getFactorDARAD | ( | ) |
Returns the value of the DARAD factor used in the calculation of van der Waals interaction energies.
float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.getFactorDAEPS | ( | ) |
Returns the value of the DAEPS factor used in the calculation of van der Waals interaction energies.
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