Fitting: set arbitrary limits/constraints on each parameter

[GoogleCodeExporter]

*Add option to arbitrarily fix any of the parameters during fitting*

To program
 - GUARDD already prepares the upper bound (ub) and lower bound (lb) limits for each parameter
 - This can be used to FIX a parameter to a value (if ub = lb = initial value = desired fixed value)

 - In the Fit RD window, add GUI elements to set these to arbitrary values
 - These values are already retained in the FitResult class, for each fit result (good!)

 - It will be important to be able to see *what* constraints were used for any given fit (e.g., in the output files)
 - Example: name each FitReslt.name with the constraints used so it can be seen whenever it is selected
 - Example: add FitResult_Best.name to the [Parameter Table] list

Programming difficulty
 - Medium

Time required
 - Medium: 5-10 hrs

Original issue reported on code.google.com by ian.klec...@gmail.com on 16 Jun 2011 at 1:39

[GoogleCodeExporter]

2011/06/28

Started upgrading the code for FitRD window to input/output the Upper, Lower, 
or Initial values for the next fit (once the Go!) button is hit.

To do
(1) Group.m
 - Requires fitResult_Next (this will be incompatible w older GUARDD sessions)
 - Must check for this (and create it if it does not exist) in GUARDD_fit_rd.m

(2) GUARDD_fit_rd.m
 - Must LOAD the fitResult_Next -- then display its properties in each table depending on PARAM_MODE_STRING

 - When any table is set, then it must be committed to fitResult_Next

Use FitResult.function setInitial_Kinetics_UnconstrainedRates( obj, Temp_Array, 
PA_Array, kex_Array, LOWER_UPPER_INITIAL_STRING )

(3) FitResult.m
 - New function
function [dwHppm_Array_cs, dwXppm_Array_cs, kinetics_Struct, R20_Array_ctot] = 
getParameters(obj, LOWER_UPPER_INITIAL_STRING)
 - This will be used to get parameters

 - New function
function setInitial_Kinetics_UnconstrainedRates( obj, Temp_Array, PA_Array, 
kex_Array, LOWER_UPPER_INITIAL_STRING )

 - Also need to make the ConstrainedRates version use LOWER_UPPER_INITIAL_STRING

- Need to tag the fitResult's name with what parameters are constrained (if any)

Simplification?
- Make a table for certain parameters to be fixed
- Add these as property to fitResult
- Apply this in the FitResult.fitMe()
- Look for section of code with "FIX_PARAMETERS"

ATTACHED
- My progress on the UPPER, LOWER, INITIAL coding (60 min)

Original comment by ian.klec...@gmail.com on 28 Jun 2011 at 10:05

Attachments:

• GUARDD--2011.06.28-SetFitLimits.zip

[GoogleCodeExporter]

Simpler solution
- Use a checkbox for each parameter (Fix?)
- If it is fixed, then set upper/lower bounds equal to the initial value
- Mark as such in the fit name

Estimated 2-4 hrs to code

Original comment by ian.klec...@gmail.com on 29 Jun 2011 at 3:40