Closed ChiCheng45 closed 3 months ago
Description of the error The documentation of Radius Of Gyration does not agree with the code. The formulas used in the code and documentation are not the same.
Suggested fix Change the documentation so that it is the same as what is in the code, since the code follows with the formula by IUPAC https://doi.org/10.1351/goldbook.R05121 and https://charmm-gui.org/?doc=lecture&module=scientific&lesson=10.
Additional details Documentation:
Code:
... if masses is None: masses = np.ones((coords.shape[0]), dtype=np.float64) com = center_of_mass(coords, masses) rog = np.sum(np.sum((coords - com) ** 2, axis=1) * masses) / np.sum(masses) if root: rog = np.sqrt(rog) return rog
Description of the error The documentation of Radius Of Gyration does not agree with the code. The formulas used in the code and documentation are not the same.
Suggested fix Change the documentation so that it is the same as what is in the code, since the code follows with the formula by IUPAC https://doi.org/10.1351/goldbook.R05121 and https://charmm-gui.org/?doc=lecture&module=scientific&lesson=10.
Additional details Documentation:
Code: