Chemical Data Processing Library Python API - Version 1.1.1
|
Classes | |
class | Entry |
Public Member Functions | |
None | __init__ () |
Initializes the MMFF94PartialBondChargeIncrementTable instance. | |
None | __init__ (MMFF94PartialBondChargeIncrementTable table) |
Initializes a copy of the MMFF94PartialBondChargeIncrementTable instance table. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | addEntry (int atom_type, float part_bond_chg_inc, float form_chg_adj_factor) |
bool | removeEntry (int atom_type) |
Entry | getEntry (int atom_type) |
None | clear () |
int | getNumEntries () |
list | getEntries () |
None | load (Base.IStream is) |
None | loadDefaults () |
MMFF94PartialBondChargeIncrementTable | assign (MMFF94PartialBondChargeIncrementTable table) |
Replaces the current state of self with a copy of the state of the MMFF94PartialBondChargeIncrementTable instance table. More... | |
Static Public Member Functions | |
None | set (MMFF94PartialBondChargeIncrementTable table) |
MMFF94PartialBondChargeIncrementTable | get () |
Properties | |
objectID = property(getObjectID) | |
numEntries = property(getNumEntries) | |
entries = property(getEntries) | |
None CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.__init__ | ( | MMFF94PartialBondChargeIncrementTable | table | ) |
Initializes a copy of the MMFF94PartialBondChargeIncrementTable instance table.
table | The MMFF94PartialBondChargeIncrementTable instance to copy. |
int CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94PartialBondChargeIncrementTable 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 MMFF94PartialBondChargeIncrementTable 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()
.
None CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.addEntry | ( | int | atom_type, |
float | part_bond_chg_inc, | ||
float | form_chg_adj_factor | ||
) |
atom_type | |
part_bond_chg_inc | |
form_chg_adj_factor |
bool CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.removeEntry | ( | int | atom_type | ) |
atom_type |
Entry CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.getEntry | ( | int | atom_type | ) |
atom_type |
int CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.getNumEntries | ( | ) |
list CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.getEntries | ( | ) |
None CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.load | ( | Base.IStream | is | ) |
is |
MMFF94PartialBondChargeIncrementTable CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.assign | ( | MMFF94PartialBondChargeIncrementTable | table | ) |
Replaces the current state of self with a copy of the state of the MMFF94PartialBondChargeIncrementTable instance table.
table | The MMFF94PartialBondChargeIncrementTable instance to copy. |
|
static |
table |
|
static |
<br> |