Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ (MMFF94ElectrostaticInteraction iactn) |
Initializes a copy of the MMFF94ElectrostaticInteraction instance iactn. More... | |
None | __init__ (int atom1_idx, int atom2_idx, float atom1_chg, float atom2_chg, float scale_fact, float de_const, float dist_expo) |
Initializes the MMFF94ElectrostaticInteraction instance. More... | |
int | getAtom1Index () |
int | getAtom2Index () |
float | getAtom1Charge () |
float | getAtom2Charge () |
float | getScalingFactor () |
float | getDielectricConstant () |
float | getDistanceExponent () |
MMFF94ElectrostaticInteraction | assign (MMFF94ElectrostaticInteraction iactn) |
Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteraction instance iactn. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
Properties | |
objectID = property(getObjectID) | |
atom1Index = property(getAtom1Index) | |
atom2Index = property(getAtom2Index) | |
atom1Charge = property(getAtom1Charge) | |
atom2Charge = property(getAtom2Charge) | |
scalingFactor = property(getScalingFactor) | |
dielectricConstant = property(getDielectricConstant) | |
distanceExponent = property(getDistanceExponent) | |
None CDPL.ForceField.MMFF94ElectrostaticInteraction.__init__ | ( | MMFF94ElectrostaticInteraction | iactn | ) |
Initializes a copy of the MMFF94ElectrostaticInteraction instance iactn.
iactn | The MMFF94ElectrostaticInteraction instance to copy. |
None CDPL.ForceField.MMFF94ElectrostaticInteraction.__init__ | ( | int | atom1_idx, |
int | atom2_idx, | ||
float | atom1_chg, | ||
float | atom2_chg, | ||
float | scale_fact, | ||
float | de_const, | ||
float | dist_expo | ||
) |
Initializes the MMFF94ElectrostaticInteraction instance.
atom1_idx | |
atom2_idx | |
atom1_chg | |
atom2_chg | |
scale_fact | |
de_const | |
dist_expo |
int CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom1Index | ( | ) |
int CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom2Index | ( | ) |
float CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom1Charge | ( | ) |
float CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom2Charge | ( | ) |
float CDPL.ForceField.MMFF94ElectrostaticInteraction.getScalingFactor | ( | ) |
float CDPL.ForceField.MMFF94ElectrostaticInteraction.getDielectricConstant | ( | ) |
float CDPL.ForceField.MMFF94ElectrostaticInteraction.getDistanceExponent | ( | ) |
MMFF94ElectrostaticInteraction CDPL.ForceField.MMFF94ElectrostaticInteraction.assign | ( | MMFF94ElectrostaticInteraction | iactn | ) |
Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteraction instance iactn.
iactn | The MMFF94ElectrostaticInteraction instance to copy. |
int CDPL.ForceField.MMFF94ElectrostaticInteraction.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94ElectrostaticInteraction 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 MMFF94ElectrostaticInteraction 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()
.