Chemical Data Processing Library Python API - Version 1.1.1
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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, float atom_pol, float eff_el_num, float fact_a, float fact_g, HDonorAcceptorType don_acc_type) |
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 () |
float | getAtomicPolarizability () |
Returns the atomic polarizability parameter. More... | |
float | getEffectiveElectronNumber () |
Returns the Slater-Kirkwood effective number of valence electrons parameter. More... | |
float | getFactorA () |
Returns the scaling factor A parameter. More... | |
float | getFactorG () |
Returns the scaling factor G parameter. More... | |
HDonorAcceptorType | getHDonorAcceptorType () |
bool | __nonzero__ () |
bool | __bool__ () |
Properties | |
objectID = property(getObjectID) | |
atomType = property(getAtomType) | |
atomicPolarizability = property(getAtomicPolarizability) | |
effElectronNumber = property(getEffectiveElectronNumber) | |
factorA = property(getFactorA) | |
factorG = property(getFactorG) | |
hDonorAcceptorType = property(getHDonorAcceptorType) | |
None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.__init__ | ( | Entry | entry | ) |
Initializes a copy of the Entry instance entry.
entry | The Entry instance to copy. |
None CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.__init__ | ( | int | atom_type, |
float | atom_pol, | ||
float | eff_el_num, | ||
float | fact_a, | ||
float | fact_g, | ||
HDonorAcceptorType | don_acc_type | ||
) |
Initializes the Entry instance.
atom_type | |
atom_pol | |
eff_el_num | |
fact_a | |
fact_g | |
don_acc_type |
int CDPL.ForceField.MMFF94VanDerWaalsParameterTable.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()
.
Replaces the current state of self with a copy of the state of the Entry instance entry.
entry | The Entry instance to copy. |
int CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getAtomType | ( | ) |
float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getAtomicPolarizability | ( | ) |
Returns the atomic polarizability parameter.
float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getEffectiveElectronNumber | ( | ) |
Returns the Slater-Kirkwood effective number of valence electrons parameter.
float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getFactorA | ( | ) |
Returns the scaling factor A parameter.
float CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getFactorG | ( | ) |
Returns the scaling factor G parameter.
HDonorAcceptorType CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.getHDonorAcceptorType | ( | ) |
bool CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.__nonzero__ | ( | ) |
bool CDPL.ForceField.MMFF94VanDerWaalsParameterTable.Entry.__bool__ | ( | ) |