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iSpiEFP / iSpiEFP_GUI

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Analysis of RMSD values #135

Open slipchenko opened 4 years ago

slipchenko commented 4 years ago

Add "Fragment summary" button to the left pane (where a list of all fragments is), which activates a RMSD summary window. For the RMSD summary, we probably can reuse the subwindow that appears when some fragments are not found in the database. However, all fragments should be shown (with Fragment, RMSD, and Select columns). In this window add buttons "Select All", "Select above RMSD cut-off", "Select non existing" (oh well, I am not sure this is the best language...) - right now we have only "select all" button. Also add the button "Compute parameters in GAMESS" that memorizes user's selection of fragments and activates preparation of Gamess inputs (we might have it already).
If possible, add a separate button with a numerical value for "RMSD cut-off" that takes user-defined cut-off - depending whether it is easy to change the cut-off value on the fly.

rderue commented 4 years ago

@Chen2886 You should be able to start this now that I have fixed the array out of bounds bug.

tonynchen commented 4 years ago

@rderue is the libefp output file set?

rderue commented 4 years ago

@Chen2886 You shouldn't need the libefp output, you only need the computed RMSD values which is done in computeRMSD within the libEFPSubmissionController