Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | Entry |
Public Member Functions | |
None | __init__ () |
Initializes the MMFF94BondChargeIncrementTable instance. | |
None | __init__ (MMFF94BondChargeIncrementTable table) |
Initializes a copy of the MMFF94BondChargeIncrementTable instance table. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | addEntry (int bond_type_idx, int atom1_type, int atom2_type, float bond_chg_inc) |
bool | removeEntry (int bond_type_idx, int atom1_type, int atom2_type) |
Entry | getEntry (int arg2, int self, int atom_type) |
None | clear () |
int | getNumEntries () |
list | getEntries () |
None | load (Base.IStream is) |
None | loadDefaults () |
MMFF94BondChargeIncrementTable | assign (MMFF94BondChargeIncrementTable table) |
Replaces the current state of self with a copy of the state of the MMFF94BondChargeIncrementTable instance table. More... | |
Static Public Member Functions | |
None | set (MMFF94BondChargeIncrementTable table) |
MMFF94BondChargeIncrementTable | get () |
Properties | |
objectID = property(getObjectID) | |
numEntries = property(getNumEntries) | |
entries = property(getEntries) | |
None CDPL.ForceField.MMFF94BondChargeIncrementTable.__init__ | ( | MMFF94BondChargeIncrementTable | table | ) |
Initializes a copy of the MMFF94BondChargeIncrementTable instance table.
table | The MMFF94BondChargeIncrementTable instance to copy. |
int CDPL.ForceField.MMFF94BondChargeIncrementTable.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94BondChargeIncrementTable 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 MMFF94BondChargeIncrementTable 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()
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None CDPL.ForceField.MMFF94BondChargeIncrementTable.addEntry | ( | int | bond_type_idx, |
int | atom1_type, | ||
int | atom2_type, | ||
float | bond_chg_inc | ||
) |
bond_type_idx | |
atom1_type | |
atom2_type | |
bond_chg_inc |
bool CDPL.ForceField.MMFF94BondChargeIncrementTable.removeEntry | ( | int | bond_type_idx, |
int | atom1_type, | ||
int | atom2_type | ||
) |
bond_type_idx | |
atom1_type | |
atom2_type |
Entry CDPL.ForceField.MMFF94BondChargeIncrementTable.getEntry | ( | int | arg2, |
int | self, | ||
int | atom_type | ||
) |
arg1 | |
arg2 | |
atom_type |
int CDPL.ForceField.MMFF94BondChargeIncrementTable.getNumEntries | ( | ) |
list CDPL.ForceField.MMFF94BondChargeIncrementTable.getEntries | ( | ) |
None CDPL.ForceField.MMFF94BondChargeIncrementTable.load | ( | Base.IStream | is | ) |
is |
MMFF94BondChargeIncrementTable CDPL.ForceField.MMFF94BondChargeIncrementTable.assign | ( | MMFF94BondChargeIncrementTable | table | ) |
Replaces the current state of self with a copy of the state of the MMFF94BondChargeIncrementTable instance table.
table | The MMFF94BondChargeIncrementTable instance to copy. |
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static |
table |
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static |
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