lopesth / sp3ctrum Goto Github PK

There is no physical sense on negative FWHM, even so the program calculate it at negative values of FWHM, that may cause trouble to less experienced users.

The use of zero on FWHM causes malfunction of the plot spectrum button.

Give label to axis to stop the following warning,

Terminal with answer and friendly questions:
sp3trum_app - friendly

Terminal with file with the parameters fed in execution:
sp3trum_app -file file.in ()

Graphical User Interface:
sp3trum_app -gui

Close the plot window blocks the Plot Spectrum button, it would be better to deseable the bottom only on stances that the spectrum need to be recalculated. Changes on Plot Parameters and Versus Experimental Values should not block Plot spectrum, while changes on Files, Spectrum Parameters, Advanced Options should block it.

The clear option under the file menu does nothing and returns a error message on terminal.

Specifying zero as the start wavelength may causes the program to crash due to undefined zero division, the use of negative wavelengths, even tho not physically correct, does not cause the same crash.

-file (fed with a file with choices)
-friendly (Terminal with return of questions)
-gui (Graphical Interface)

The visualization subplot used when plotting 2 or more spectrum has a gray bar on the bottom part of each individual subplot, this happens only on the visualization plot and it probably occurs because of the second derivative gray box that exist on the bottom of the window.

Both Help menu options do not work, the first "Manual" does nothing while the second "Tutorial Video" opens a internet tab of the ask Ubuntu forum.

line_excit1=grep -n " Excited State "$final":" $input".log" | awk '{print $1}' | tr -d :
line_excit2=echo $line_excit1 | awk '{print $1+4}'
for ((z=line_excit1; z<=line_excit2; z++)); do
cat $input".log" | sed -n ${z}p >> $input"processado_spectrum_exc.txt"
done
echo "Orbitais envolvidos Porcentagem" >> "ener"$input".txt"
for ((b=1; b<=5; b++)); do
se=cat $input"_processado_spectrum_exc.txt" | sed -n ${b}p | awk '{print $2}'
if [[ "$se" == "->" ]]; then
cat $input"processado_spectrum_exc.txt" | sed -n ${b}p | awk '{print " "$1" "$2" "$3" "$4*$4*2"%"}' >> "ener"$input".txt"
cat $input"processado_spectrum_exc.txt" | sed -n ${b}p | awk '{print $4*$42}' >> "ener_sum"$input".txt"
elif [[ "$se" == "<-" ]]; then
cat $input"_processado_spectrum_exc.txt" | sed -n ${b}p | awk '{print " "$1" "$2" "$3" "$4$4*2"%"}' >> "ener"$input".txt"
cat $input"_processado_spectrum_exc.txt" | sed -n ${b}p | awk '{print -$4*$4*2}' >> "ener_sum"$input".txt"
fi
done

The current Logical pattern has default strings that reduce the generality of the Logical pattern, thus only very few logical pattern can be interpreted by the program. To solve such problem it will be needed to remove the fix sections of the Logical pattern, for example:

from : initialName+----+FRAME+----+finalName+.log
to: initialName+Frame+finalName

This way it is up to the user to input the entirety of the Logical pattern, but it will work with any kind of name pattern used, thus the user will not have to name his calculations flowing a prefix from Sp3ctrum-P4tronus program to use this option.
The box for such option is by default too small for Linux system.