Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ () |
Initializes the MMFF94InteractionData instance. | |
None | __init__ (MMFF94InteractionData ia_data) |
Initializes a copy of the MMFF94InteractionData instance ia_data. More... | |
None | clear () |
MMFF94BondStretchingInteractionList | getBondStretchingInteractions () |
MMFF94AngleBendingInteractionList | getAngleBendingInteractions () |
MMFF94StretchBendInteractionList | getStretchBendInteractions () |
MMFF94OutOfPlaneBendingInteractionList | getOutOfPlaneBendingInteractions () |
MMFF94TorsionInteractionList | getTorsionInteractions () |
MMFF94ElectrostaticInteractionList | getElectrostaticInteractions () |
MMFF94VanDerWaalsInteractionList | getVanDerWaalsInteractions () |
MMFF94InteractionData | assign (MMFF94InteractionData ia_data) |
Replaces the current state of self with a copy of the state of the MMFF94InteractionData instance ia_data. More... | |
None | swap (MMFF94InteractionData ia_data) |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
Properties | |
objectID = property(getObjectID) | |
bondStretchingInteractions = property(getBondStretchingInteractions) | |
angleBendingInteractions = property(getAngleBendingInteractions) | |
stretchBendInteractions = property(getStretchBendInteractions) | |
outOfPlaneBendingInteractions = property(getOutOfPlaneBendingInteractions) | |
torsionInteractions = property(getTorsionInteractions) | |
electrostaticInteractions = property(getElectrostaticInteractions) | |
vanDerWaalsInteractions = property(getVanDerWaalsInteractions) | |
None CDPL.ForceField.MMFF94InteractionData.__init__ | ( | MMFF94InteractionData | ia_data | ) |
Initializes a copy of the MMFF94InteractionData instance ia_data.
ia_data | The MMFF94InteractionData instance to copy. |
MMFF94BondStretchingInteractionList CDPL.ForceField.MMFF94InteractionData.getBondStretchingInteractions | ( | ) |
MMFF94AngleBendingInteractionList CDPL.ForceField.MMFF94InteractionData.getAngleBendingInteractions | ( | ) |
MMFF94StretchBendInteractionList CDPL.ForceField.MMFF94InteractionData.getStretchBendInteractions | ( | ) |
MMFF94OutOfPlaneBendingInteractionList CDPL.ForceField.MMFF94InteractionData.getOutOfPlaneBendingInteractions | ( | ) |
MMFF94TorsionInteractionList CDPL.ForceField.MMFF94InteractionData.getTorsionInteractions | ( | ) |
MMFF94ElectrostaticInteractionList CDPL.ForceField.MMFF94InteractionData.getElectrostaticInteractions | ( | ) |
MMFF94VanDerWaalsInteractionList CDPL.ForceField.MMFF94InteractionData.getVanDerWaalsInteractions | ( | ) |
MMFF94InteractionData CDPL.ForceField.MMFF94InteractionData.assign | ( | MMFF94InteractionData | ia_data | ) |
Replaces the current state of self with a copy of the state of the MMFF94InteractionData instance ia_data.
ia_data | The MMFF94InteractionData instance to copy. |
None CDPL.ForceField.MMFF94InteractionData.swap | ( | MMFF94InteractionData | ia_data | ) |
ia_data |
int CDPL.ForceField.MMFF94InteractionData.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94InteractionData 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 MMFF94InteractionData 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()
.