chemcoord.Cartesian.subs¶
-
Cartesian.
subs
(*args)¶ Substitute a symbolic expression in
['x', 'y', 'z']
This is a wrapper around the substitution mechanism of sympy. Any symbolic expression in the columns
['x', 'y', 'z']
ofself
will be substituted with value.Parameters: - symb_expr (sympy expression) –
- value –
- perform_checks (bool) – If
perform_checks is True
, it is asserted, that the resulting Zmatrix can be converted to cartesian coordinates. Dummy atoms will be inserted automatically if necessary.
Returns: Cartesian with substituted symbolic expressions. If all resulting sympy expressions in a column are numbers, the column is recasted to 64bit float.
Return type: