Suggestions for Multipeakfit2

chozo wrote:

If the topic is not dead yet, I'd like to add some things:

chozo wrote:

A bug, if a MultiPeakFit graph is open with the attached external control panel containing many peaks:
- When the focus is on another window (another graph, table, etc.) clicking & dragging the scroll bar of the external panel containing the peak list will result in a additional list generated in the graph window and scrolling this list instead of the one in the external panel

chozo wrote:

- It would make things quicker if its possible to easily get rid of all (or most of) the peaks to start over. Maybe a button ' delete all peaks' would be the easiest way. Ok, maybe the reply to this is to just start a new set, but I hate to have my experiment cluttered with useless stuff, so I use exactly one set per wave.

chozo wrote:

...
if the scaling delta of a wave is negative, after adding the first peaks the function generates an error (Make error: number of points must be between 0 and 2147 million) when attempting to generate and display the fit wave (the sum wave in blue). I think somehow the calculation of the needed wavepoints will be infinite for negative deltas, but I haven't had the time to look deeper into the code to find it.
...

chozo wrote:

In the function MPF2_AddFitCurveToGraph is this written:

...
    if (WaveExists(xDataWave))
        xleft = xDataWave[XPointRangeBegin]
        xright = xDataWave[XPointRangeEnd]
    else
        xleft = pnt2x(yDataWave, XPointRangeBegin)
        xright = pnt2x(yDataWave, XPointRangeEnd)
    endif

    Variable dx = MPF2_MinPeakWidth(wfi)/10
    Variable npnts = 200
    if (dx > 0)
        npnts = (xright-xleft)/dx
    endif
    Variable/G MPF2_FitCurvePoints = npnts
   
    String fitName = "fit_"+NameOfWave(yDataWave)
    Make/O/N=(npnts) $fitName
...

chozo wrote:

a cubic spline background lose its values when resuming the fit

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Sorry, I was hesitating to update because I support 4 PCs with one being an actual experiment control device and having different versions usually generates problems. But ok, I have updated Igor and hope the new version will be standard soon.

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the values which parameters are on hold should be saved (maybe in a separate wave for easy readout) and set on resume
For now, I have to go through all peaks after resume and reset the various hold checkboxes (if I still remember them all correctly and don't forget one). If I want to extract the information which parameters are on hold (maybe to show it to someone or just have an overview) I have to get this indirect. Currently I have a procedure to generate a table with the information I need (see next point why) and label the fields with error info +/-0 as hold.

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possibility to load peaks from one set into another
This is really annoying for me, because I want to fit similar spectra. I want to have the same peaks for a different set to begin the fit and work out the differences, but how do I get them in? I have to manually add the peaks and copy/paste or dial in all the values. Lucky me, that I don’t do fits with 50 peaks. To achieve this I even can’t use the standard result output formats (notepad -> bloated, tab-delimited -> data missing), so I copy the parameters form my generated table.

chozo wrote:

a) When starting fresh the manual adding of a peak seems broken.
a1) Manual add of a peak before doing anything results in 'While executing a wave read, the following error occurred: Index out of range for wave "EditPeakList"', but the peak still gets added.
a2) After one click on Auto-Locate and then trying to add a peak results in 'While executing a wave read, the following error occurred: Index out of range for wave "HoldStrings"', but the peak gets added.

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b) Ok, thats nothing new but I keep wondering why:
b1) A wave 'SavedCoefWave' is created and changed when clicking the hold checkboxes and contains the coefs of the clicked peak. Does this wave have any purpose? And if yes, then why isn't it generated in the set folder?

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b2) A following error message (e.g. before a fit was made) after clicking on 'Peak Results' changes the current folder to the MPFset folder. The info message probably prevents the correct reset to 'root'. There may be other situations, when a different function exit causes this. I keep looking.

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c) I still can't get the hold values remembered correctly. I guess, when the hold bits are written in the 'HoldStrings' wave everything gets loaded fine again. I try to watch the 'HoldStrings' values while playing around with the checkboxes, but so far the only option to actually write something there is to use the right-click menu and choose one of the two options. Simply clicking the checkbox or every other button does't update the values at all.

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d) The initialization feature is cool, even gives a new way to get rid of all peaks to start over.
d1) Currently, when a set is started with the peaks panel open clicking on continue in the Start Multi-Peak Fit panel just gives focus to the graph. Wouldn't it be even more useful now (with the new initialize feature) to rebuild the panel with the new settings (i.e. automatically close the peak panel and rebuild / update everything with the new settings)? Just a tiny thing to get working more smooth.

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d2) Loading a set for another wave currently doesn't work, because there is a name check in place, giving the error 'The Y wave you selected (...) is not the same as the one previously used with this graph. ...'. I think the intention was to copy over the the data to the new set associated with this graph an use the information as a starting point, but at the moment merely a set folder and a graph gets created.

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have more than one revert or have a checkpoint button
When I’m fitting the data I often try different things to get it right, for example adding a peak or varying some of the parameters. Sometimes the fit will fail then or some peaks will be unreasonable large or negative. This will often destroy my peak set, even if I had an almost good solution at some point. Now the ‘revert to guesses’ button only reverts one step which is seldom enough recover the fit. It would really help to have more ‘undo’ to play around. I understand, that this may be difficult to implement (where to save all the info), but then maybe a checkpoint button helps? Even if it’s only one checkpoint, I can then decide what is a good point to revert to and what not.

chozo wrote:

Checkpoint Feature:
- When I choose 'restore checkpoint' the checkpoint sometimes fails to load. The cause is in the function MPF2_CheckpointMenuProc(s). The SVAR named 'gname' is referenced as the graph name, but later on the variable gets killed by the KillDataFolder $DFpath and giving a null string to the following MPF2_StartNewMPFit
- sometimes it works somehow (maybe the folder removal fails at some point)

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Initialization Feature:
- I was misled by the 'start fresh' option, which currently doesn't get rid of the peaks as I thought but generates a completely new set.

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Currently, for my taste it's too easy to end up generating new sets and too difficult to resume present sets (at the moment at least the graph has to remain open or a recreation macro has to be prepared). I have no cool suggestions for this at the moment. I try to come up with a idea to simplify the start menu while ease up things. Maybe reversing the order of options is better? Currently its like

{specify wave} -> graph:{old}/{new} -> init: {empty}/{old}/{set1}/{set2}...

but working from the view of sets would be like:

choose set: {new}/{set1}/{set2}
-> if previous set -> init: {delete peaks}/{old peaks}
-> if new set -> {specify wave} -> init: {empty}/{set1}/{set2}

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Peak Adding Error:
Some more situations for the infamous 'HoldStrings'-issue:
In the function MPF2_SortAutoPeakWave after adding the first peak, this fails:

    if (!ParamIsDefault(holdwave))
        Duplicate/O/T holdwave, MPF2_TempHoldWave
        holdwave = ""
        holdwave[1,] = MPF2_TempHoldWave[MPF2_indexwave[p-1]+1]
    endif

because holdwave (= HoldStrings) has only one point and the 4. line generates the error. And more occasions, where HoldStrings is referenced with too high counters:

    //DoUpdate
        if (i < DimSize(EditPeakList, 0))
            sscanf EditPeakList[i], "EditPeak %d", peakNumber
            HoldStrings[numPeaksBefore, ] = ""
        endif

in function MPF2_EditOrAddDoneButtonProc(s) and

    HoldStrings[i+1] = MPF2_HoldStringForPeakListItem(peakItem, DFPath, listPanel)

in function MPF2_RefreshHoldStrings(PanelWin)

chozo wrote:

I tried to use the init feature today. When I have a set (e.g. set 1), I try to set this as init for another wave. Everything gets loaded, but when I try to do a fit, the procedure fits the wave from the initial set (=1) and not the wave in the graph I want to fit (= set 2). In the new set (2) folder are fit_, Res_, and Bkg_ for both the old and the new wave and both versions are loaded in the graph. So the transfer feature is broken, since the new wave gets ignored by the fitting process.

johnweeks wrote:

This one should be perfect...

harneit wrote:

Er, I just came across this and downloaded to join the game --- the new package looks very nice!

I hope it's okay to report errors here. If you prefer e-mails, please tell me.

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The first thing happening were two "index out of range" errors (thanks to #pragma rtglobals=3 ? I use IP6.2.0.3 on Win7).

1) Upon invoking "Start New Multi-peak Fit" from the Analysis/Multi-peak Fit> submenu "a wave read error" occurred for wsmFact in Function/C EstPeakNoiseAndSmfact(w,pBegin,pEnd)
in PeakAutoFind.ipf (using version 5.06).

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2) I then set up my wave dum1 as the y wave and pressed the "Auto-locate peaks now" button. I think this is when I first got the error message
** a wave write gave error: Index out of range for wave "Res_dum1".
but I could not reproduce this the second time round when I started writing this comment. Mayhap it was due to the way I tried to follow up on the first error.

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3) When trying to restore a previously saved Checkpoint, I always get an error
** KillDataFolder gave error: can't kill a wave that is part of a graph, table or user function or is in use by an XOP

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PS I absolutely love the improved result reporting in its various forms. Do you presage a mechanism to "customize" it (eg user-defined functions or some such?)

possibility to constrain to only negative or only positive peaks
Ok, easy to demand and maybe complicate to implement, but I never want to have negative peaks, because for my fits they are simply wrong. Sometimes the fit procedure seeks an easy way out by producing negative and positive peaks adding up to get the work done. Then I often have a hard time rearranging the peaks to prevent this from happening. How easy would it be with a simple checkbox that disallow negative (or positive for other purposes) peaks, even if the fit won’t be as good.

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Someone, quick, hire this guy!:)