chemcoord.Cartesian.subs

Cartesian.subs(variable, value)

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'] of self 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:

Cartesian