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.

  • 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.

Cartesian with substituted symbolic expressions. If all resulting sympy expressions in a column are numbers, the column is recasted to 64bit float.

Return type: