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 bond_type_idx, int atom1_type, int atom2_type, float bond_chg_inc) |
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 | getBondTypeIndex () |
int | getAtom1Type () |
int | getAtom2Type () |
float | getChargeIncrement () |
bool | __nonzero__ () |
bool | __bool__ () |
Properties | |
objectID = property(getObjectID) | |
bondTypeIndex = property(getBondTypeIndex) | |
atom1Type = property(getAtom1Type) | |
atom2Type = property(getAtom2Type) | |
chargeIncrement = property(getChargeIncrement) | |
None CDPL.ForceField.MMFF94BondChargeIncrementTable.Entry.__init__ | ( | Entry | entry | ) |
Initializes a copy of the Entry instance entry.
entry | The Entry instance to copy. |
None CDPL.ForceField.MMFF94BondChargeIncrementTable.Entry.__init__ | ( | int | bond_type_idx, |
int | atom1_type, | ||
int | atom2_type, | ||
float | bond_chg_inc | ||
) |
Initializes the Entry instance.
bond_type_idx | |
atom1_type | |
atom2_type | |
bond_chg_inc |
int CDPL.ForceField.MMFF94BondChargeIncrementTable.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.MMFF94BondChargeIncrementTable.Entry.getBondTypeIndex | ( | ) |
int CDPL.ForceField.MMFF94BondChargeIncrementTable.Entry.getAtom1Type | ( | ) |
int CDPL.ForceField.MMFF94BondChargeIncrementTable.Entry.getAtom2Type | ( | ) |
float CDPL.ForceField.MMFF94BondChargeIncrementTable.Entry.getChargeIncrement | ( | ) |
bool CDPL.ForceField.MMFF94BondChargeIncrementTable.Entry.__nonzero__ | ( | ) |
bool CDPL.ForceField.MMFF94BondChargeIncrementTable.Entry.__bool__ | ( | ) |