SANS: Improve Display tab to include inplace fitting and calculations

[Nick Draper]

Requires ticket #2156

All of the plots in this tab linearalise some portion of the reduced data and allow various values to be calculated from the fit values (and some other user supplied values).

The mockup SANS\Display_with_inplace_fitting.bmml show a possible solution idea for this ticket that Steve King likes.

The values that can be calculated depend on the plot picked:

Rg = radius of gyration
Rg,xs = cross-sectional radius of gyration
R = equivalent spherical radius
T = thickness
Pi = 3.141592654...
C = concentration
Phi = volume fraction
Deltarho = difference in neutron scattering length densities (solute - solvent)
M = molecular weight
ML = mass per unit length
NA = Avogadro's number, 6.02214179(30)×10**23 mol−1
D = bulk density
n = Q-dependence
v = excluded volume exponent
zeta = characteristic length
(S/V) = surface area-to-volume ratio


    1: Guinier (spheres) - Ln(I)     v     Q**2    

Gradient = -(Rg**2)/3 = -(R**2)/5

Intercept = M.[(c.(deltarho**2) / (NA.d**2)] = M.[(phi.(deltarho**2) / (NA.d)]

                   
    2: Guinier (rods)    - Ln(IQ)    v     Q**2                        

Gradient = -(Rg,xs**2)/2  (note dividing by 2 this time)

Intercept (Q**2=0) = Ln[(pi.c.(deltarho**2).ML) / (NA.d**2)]   

                
    3: Guinier (sheets)  - Ln(IQ**2) v     Q**2                        

Gradient = -(T**2)/12  (note dividing by 12 this time)

                   
    4: Zimm              - 1/I       v     Q**2           

Gradient = (Rg**2)/3 = (R**2)/5  (no minuses this time!)

Intercept = (1/M).[(NA.d**2) / (c.(deltarho**2)] = (1/M).[(NA.d) / (phi.(deltarho**2)]
            

    5: Kratky            - IQ**2     v        Q       

Plateau Intercept = [(2.c.M.(deltarho**2)) / (NA.(d**2).(Rg**2))] = [(2.phi.M.(deltarho**2)) / (NA.d.(Rg**2))]

                
    6: Debye-Bueche      - 1/Sqrt(I) v     Q**2          

Zeta = (gradient / intercept)**0.5

             
    7: Log-Log           - Ln(I)     v    Ln(Q)  

Gradient = -n = 1/v

                      
    8: Porod             - IQ**4     v        Q      

Plateau Intercept = [(2.pi.c.(deltarho**2)) / d].(S / V)


So some of these can be expressed to terms of c or phi, for example, depending on what the experimenter knows about their sample.  The way I would see this working is that there would be a sort of circular calculation where the user can type in one set of cells and the algorithm populates others, if that makes sense.  Obviously the user would have to complete all the cells for a particular version of the expression for anything to happen!!!

[Nick Draper]

Bulk move of tickets at the end of iteration 27

[Russell Taylor]

This needs to go to someone else, along with #2420.

[Nick Draper]

Bulk move of tickets at the end of iteration 28

[Michael Whitty]

(In [11978]) refs #2197 - isis sans display tab, in place fitting & calculation of values derived from gradient & intercept.

[Michael Whitty]

(In [12166]) refs #2197 - isis sans display tab, minor fixes

[Michael Whitty]

(In [12172]) refs #2197 - isis sans display tab

[Michael Whitty]

(In [12297]) refs #2197 - isis sans display tab - prevent unhandled exception when selected input workspace is invalid.

[Michael Whitty]

(In [12434]) refs #2197 - isis sans display tab - better control of fitting range.

[Michael Whitty]

(In [12436]) refs #2197 - isis sans display tab - prevent an unhandled exception, add unit labels.

[Michael Whitty]

(In [12437]) refs #2197

[Michael Whitty]

(In [12473]) refs #2197 - changes to g-derived calculations based on feedback from Steve King

[Michael Whitty]

(In [12504]) refs #2197 - sans display tab, changes to calculation of derived values.

[Michael Whitty]

Steve King will likely have more requests on this in the future, but this ticket is satisfied I think.

[Michael Whitty]

(In [12509]) fixes #2197 - more minor changes based on feedback from Steve King

[Michael Whitty]

(In [12513]) fixes #2197 - as above (hopefully last one)

[Nick Draper]

Moved from Michael Whitty, ask Martyn if you have any questions during testing

[Nick Draper]

Moved so they can be tested

[Steve Williams]

Found unhandled expection when changing the range. It's because the min aren't getting changed at the sametime, but one after the other, and so there is an invalid range at one point.

[Steve Williams]

The fix seems more complicated than I thought and it could break things so I'm adding it to the next release (ticket #3275)

[Martyn Gigg]

Apart from the exception noted when running log-log and then changing to another type the tab seems to function correctly. Given that the application does not crash and reset can be used to avoid the issue I am happy for the new ticket to stay in the next iteration.

[Stuart Campbell]

This ticket has been transferred to github issue ​3044