chemcoord.Cartesian.check_absolute_refs¶
-
Cartesian.
check_absolute_refs
(construction_table)¶ Checks first three rows of
construction_table
for linear referencesChecks for each index from first to third row of the
construction_table
, if the references are colinear. This case has to be specially treated, because the references are not only atoms (to fix internal degrees of freedom) but also points in cartesian space called absolute references. (to fix translational and rotational degrees of freedom)Parameters: construction_table (pd.DataFrame) – Returns: A list of problematic indices. Return type: list