Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | HDonorAcceptorType |
Public Member Functions | |
None | __init__ (MMFF94VanDerWaalsInteraction iactn) |
Initializes a copy of the MMFF94VanDerWaalsInteraction instance iactn. More... | |
None | __init__ (int atom1_idx, int atom2_idx, MMFF94VanDerWaalsAtomParameters atom_params1, MMFF94VanDerWaalsAtomParameters atom_params2, float expo, float fact_b, float beta, float fact_darad, float fact_daeps) |
Initializes the MMFF94VanDerWaalsInteraction instance. More... | |
int | getAtom1Index () |
int | getAtom2Index () |
float | getEIJ () |
float | getRIJ () |
float | getRIJPow7 () |
MMFF94VanDerWaalsInteraction | assign (MMFF94VanDerWaalsInteraction iactn) |
Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsInteraction 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) | |
eIJ = property(getEIJ) | |
rIJ = property(getRIJ) | |
rIJPow7 = property(getRIJPow7) | |
None CDPL.ForceField.MMFF94VanDerWaalsInteraction.__init__ | ( | MMFF94VanDerWaalsInteraction | iactn | ) |
Initializes a copy of the MMFF94VanDerWaalsInteraction instance iactn.
iactn | The MMFF94VanDerWaalsInteraction instance to copy. |
None CDPL.ForceField.MMFF94VanDerWaalsInteraction.__init__ | ( | int | atom1_idx, |
int | atom2_idx, | ||
MMFF94VanDerWaalsAtomParameters | atom_params1, | ||
MMFF94VanDerWaalsAtomParameters | atom_params2, | ||
float | expo, | ||
float | fact_b, | ||
float | beta, | ||
float | fact_darad, | ||
float | fact_daeps | ||
) |
Initializes the MMFF94VanDerWaalsInteraction instance.
atom1_idx | |
atom2_idx | |
atom_params1 | |
atom_params2 | |
expo | |
fact_b | |
beta | |
fact_darad | |
fact_daeps |
int CDPL.ForceField.MMFF94VanDerWaalsInteraction.getAtom1Index | ( | ) |
int CDPL.ForceField.MMFF94VanDerWaalsInteraction.getAtom2Index | ( | ) |
float CDPL.ForceField.MMFF94VanDerWaalsInteraction.getEIJ | ( | ) |
float CDPL.ForceField.MMFF94VanDerWaalsInteraction.getRIJ | ( | ) |
float CDPL.ForceField.MMFF94VanDerWaalsInteraction.getRIJPow7 | ( | ) |
MMFF94VanDerWaalsInteraction CDPL.ForceField.MMFF94VanDerWaalsInteraction.assign | ( | MMFF94VanDerWaalsInteraction | iactn | ) |
Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsInteraction instance iactn.
iactn | The MMFF94VanDerWaalsInteraction instance to copy. |
int CDPL.ForceField.MMFF94VanDerWaalsInteraction.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94VanDerWaalsInteraction 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 MMFF94VanDerWaalsInteraction 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()
.