Chemical Data Processing Library Python API - Version 1.1.1
|
Classes | |
class | Entry |
Public Member Functions | |
None | __init__ () |
Initializes the MMFF94BondStretchingParameterTable instance. | |
None | __init__ (MMFF94BondStretchingParameterTable table) |
Initializes a copy of the MMFF94BondStretchingParameterTable 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 force_const, float ref_length) |
bool | removeEntry (int bond_type_idx, int atom1_type, int atom2_type) |
Entry | getEntry (int bond_type_idx, int atom1_type, int atom2_type) |
None | clear () |
int | getNumEntries () |
list | getEntries () |
None | load (Base.IStream is) |
None | loadDefaults () |
MMFF94BondStretchingParameterTable | assign (MMFF94BondStretchingParameterTable table) |
Replaces the current state of self with a copy of the state of the MMFF94BondStretchingParameterTable instance table. More... | |
Static Public Member Functions | |
None | set (MMFF94BondStretchingParameterTable table) |
MMFF94BondStretchingParameterTable | get () |
Properties | |
objectID = property(getObjectID) | |
numEntries = property(getNumEntries) | |
entries = property(getEntries) | |
None CDPL.ForceField.MMFF94BondStretchingParameterTable.__init__ | ( | MMFF94BondStretchingParameterTable | table | ) |
Initializes a copy of the MMFF94BondStretchingParameterTable instance table.
table | The MMFF94BondStretchingParameterTable instance to copy. |
int CDPL.ForceField.MMFF94BondStretchingParameterTable.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94BondStretchingParameterTable 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 MMFF94BondStretchingParameterTable 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.MMFF94BondStretchingParameterTable.addEntry | ( | int | bond_type_idx, |
int | atom1_type, | ||
int | atom2_type, | ||
float | force_const, | ||
float | ref_length | ||
) |
bond_type_idx | |
atom1_type | |
atom2_type | |
force_const | |
ref_length |
bool CDPL.ForceField.MMFF94BondStretchingParameterTable.removeEntry | ( | int | bond_type_idx, |
int | atom1_type, | ||
int | atom2_type | ||
) |
bond_type_idx | |
atom1_type | |
atom2_type |
Entry CDPL.ForceField.MMFF94BondStretchingParameterTable.getEntry | ( | int | bond_type_idx, |
int | atom1_type, | ||
int | atom2_type | ||
) |
bond_type_idx | |
atom1_type | |
atom2_type |
int CDPL.ForceField.MMFF94BondStretchingParameterTable.getNumEntries | ( | ) |
list CDPL.ForceField.MMFF94BondStretchingParameterTable.getEntries | ( | ) |
None CDPL.ForceField.MMFF94BondStretchingParameterTable.load | ( | Base.IStream | is | ) |
is |
MMFF94BondStretchingParameterTable CDPL.ForceField.MMFF94BondStretchingParameterTable.assign | ( | MMFF94BondStretchingParameterTable | table | ) |
Replaces the current state of self with a copy of the state of the MMFF94BondStretchingParameterTable instance table.
table | The MMFF94BondStretchingParameterTable instance to copy. |
|
static |
table |
|
static |
<br> |