Samuel Tovey
Samuel Tovey
you should be able to run that command ```Python data = self.experiment.run.RadialDistributionFunction() ``` In this case, the structure factor should take the same arguments that the RDF can take.
At this stage all data from the RDF is saved in nm: ```python x_data = self._ang_to_nm( np.linspace(0.0, self.args.cutoff, self.args.number_of_bins) ) y_data = self.rdf.get(names) # self.data_range = self.number_of_configurations data = {...
Why? The simulation is in Angstroms, one angstrom is 0.1 nm ``` For style real, these are the units: mass = grams/mole distance = Angstroms time = femtoseconds energy =...
I think we should leave all structure related units in nm for uniformity if it is possible. What requires Angstroms in the SF code? Is it something from a library?
So now in the SQL database from which you load the RDF no matter what units your simulation are in, the RDF radii values will always be in nm. So...
That can certainly happen in some simulations. There is a possible approach to this I would like to discuss at the general meeting.
Funnily the constant 60% confident makes me less confident in all of them 😄
No no I was just joking because all of them say 60% confidence which just makes me less confident. Some of this is definitely legacy code.
So I have tried again in #493 to resolve this by essentially further ensuring that there can be NO remainder in the batch but there could be a better way...
What are the parameters?