DevNotes_Projects_McSASIntegration

McSAS Integration Project

There is a desire to incorporate McSAS into SasView as another optimization tool for the users without having to install and run a separate package. From the development and maintenance perspective this should also simplify keeping all the features working and updated in a consistent manner.

McSAS fits data using an MC algorithm to extract a parameter distribution. For example for a system of spheres, it will return a distribution of sphere sizes with minimal a priori information. As such it most resembles an optimizer in SasView which optimized the center and polydispersity of a parameter. The integration thus probably should involve changing the optimization framework in SasView to allow a different optimization engine per FitPage and provide McSAS as an optimizer. Care needs to be taken with how the parameters are presented in this case as McSAS always optimizes scale and background and otherwise always fits a polydispersity — so there may need to be a switching of GUI for parameter set ups. Finally the output needs to be fed back so that a fit can continue using a different optimizer but maintaining the McSAS distribution output as a fixed array polydispersity on that parameter. Of course the primary output of McSAS would be the plots of the distribution of the parameters which actually should use the underlying infrastructure created for ticket SasView/sasview#246 .

Tasks

We can take a stepwise approach where each part could be worked on independently. For example number 2 and 4 would be useful independently of integrating or not McSAS.

1. Get McSAS running as an optimizer within SasView
2. Build infrastructure to plot distribution of a parameter
3. Output McSAS "population" to work as an array distribution
4. Change UI to allow separate optimizer choice in each fit page
5. Refine UI for ease of use of McSAS fitting and switching between regular fitting vs McSAS fitting.

Tickets

Milestone: SasView 4.2.0 (1 match)

Ticket	Resolution	Summary	Owner	Reporter
SasView/sasview#1209	fixed	more problems with math in plugins	pkienzle	butler
Milestone: SasView 4.2.1 (1 match)
Ticket	Resolution	Summary	Owner	Reporter
SasView/sasview#1236	fixed	Incorrect (and confusing) presentation of dQ from data in instrumental smearing section	GitHub <[email protected]>	butler
Milestone: SasView 5.0.0 (2 matches)
Ticket	Resolution	Summary	Owner	Reporter
SasView/sasview#1218		python old buffer interface deprecated in python 3		pkienzle
SasView/sasmodels#186		Expose volume calculation in SasModels	pkienzle	toqduj
Milestone: SasView 4.3.0 (7 matches)
Ticket	Resolution	Summary	Owner	Reporter
SasView/sasview#1259		parallelize polydispersity loops		pkienzle
SasView/sasview#1253		Add warning to smearing sizer in fitpage when dq is too large		butler
SasView/sasview#1249	fixed	log scale 2D data with zeros and negative values not plotted correctly	GitHub <[email protected]>	pkienzle
SasView/sasview#1248		custom_config.py and categories.json are overwriten when running from run.py		wojciech
SasView/sasview#1237		don't create .pyc files in ~/.sasview		pkienzle
SasView/sasview#1222		be_polyelectrolyte model needs proper validation check		butler
SasView/sasview#1207		Limit of core_shell_cylinder should be exactly the same as hollow_cylinder		butler
Milestone: SasView 5.1.0 (5 matches)
Ticket	Resolution	Summary	Owner	Reporter
SasView/sasview#1289		Add McSAS as optimizer	ibressler	ibressler
SasView/sasview#1288		build fitting options from optimizer defaults automatically	ibressler	ibressler
SasView/sasview#1287		abstract optimizer handling	ibressler	ibressler
SasView/sasmodels#187		Allow "polydispersity" to be defined by series/sets of uncorrelated, discrete points		toqduj
SasView/sasview#246	fixed	Ability to plot the distribution functions from polydispersity		ajjackson
Milestone: SasView Next Release +1 (1 match)
Ticket	Resolution	Summary	Owner	Reporter
SasView/sasview#1213		array distribution not respecting hard limits on parameter		pkienzle
Milestone: sasmodels 1.0 (1 match)
Ticket	Resolution	Summary	Owner	Reporter
SasView/sasview#1227		improve implementation of Si and JN		pkienzle