Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | Entry |
Public Member Functions | |
None | __init__ () |
Initializes the UFFAtomTypePropertyTable instance. | |
None | __init__ (UFFAtomTypePropertyTable table) |
Initializes a copy of the UFFAtomTypePropertyTable instance table. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | addEntry (int atom_type, str atom_type_sym, int atomic_no, float bond_rad, float bond_ang, float vdw_dist, float vdw_energy, float vdw_scale, float eff_charge) |
bool | removeEntry (int atom_type) |
Entry | getEntry (int atom_type) |
None | clear () |
int | getNumEntries () |
list | getEntries () |
None | loadDefaults () |
UFFAtomTypePropertyTable | assign (UFFAtomTypePropertyTable table) |
Replaces the current state of self with a copy of the state of the UFFAtomTypePropertyTable instance table. More... | |
Static Public Member Functions | |
None | set (UFFAtomTypePropertyTable table) |
UFFAtomTypePropertyTable | get () |
Properties | |
objectID = property(getObjectID) | |
numEntries = property(getNumEntries) | |
entries = property(getEntries) | |
None CDPL.ForceField.UFFAtomTypePropertyTable.__init__ | ( | UFFAtomTypePropertyTable | table | ) |
Initializes a copy of the UFFAtomTypePropertyTable instance table.
table | The UFFAtomTypePropertyTable instance to copy. |
int CDPL.ForceField.UFFAtomTypePropertyTable.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python UFFAtomTypePropertyTable 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 UFFAtomTypePropertyTable 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.UFFAtomTypePropertyTable.addEntry | ( | int | atom_type, |
str | atom_type_sym, | ||
int | atomic_no, | ||
float | bond_rad, | ||
float | bond_ang, | ||
float | vdw_dist, | ||
float | vdw_energy, | ||
float | vdw_scale, | ||
float | eff_charge | ||
) |
atom_type | |
atom_type_sym | |
atomic_no | |
bond_rad | |
bond_ang | |
vdw_dist | |
vdw_energy | |
vdw_scale | |
eff_charge |
bool CDPL.ForceField.UFFAtomTypePropertyTable.removeEntry | ( | int | atom_type | ) |
atom_type |
Entry CDPL.ForceField.UFFAtomTypePropertyTable.getEntry | ( | int | atom_type | ) |
atom_type |
int CDPL.ForceField.UFFAtomTypePropertyTable.getNumEntries | ( | ) |
list CDPL.ForceField.UFFAtomTypePropertyTable.getEntries | ( | ) |
UFFAtomTypePropertyTable CDPL.ForceField.UFFAtomTypePropertyTable.assign | ( | UFFAtomTypePropertyTable | table | ) |
Replaces the current state of self with a copy of the state of the UFFAtomTypePropertyTable instance table.
table | The UFFAtomTypePropertyTable instance to copy. |
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static |
table |
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