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Some fixes and improvement of the website part

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Mickaël Véril 2020-11-19 14:40:15 +01:00
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Manuscript/QUEST_WIREs.tex
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@ -746,16 +746,17 @@ We built the website to meet mainly two useage.
\begin{scenar} \begin{scenar}
\label{scenar:choose} \label{scenar:choose}
The user wants to choose a method for his calculation or a series of calculations. The user wants to choose a method for his calculation or a series of calculations.
Of course he search a compromise between the accuracy and the cost of the method.
In this case he wants to compare the accuracy of each method with a subset of excitations data corresponding to his target. In this case he wants to compare the accuracy of each method with a subset of excitations data corresponding to his target.
He can optimise the filter to correspond to his target (Molecular size, molecule or excitation type). He can optimise the filter to correspond to his target (Molecular size, molecule or excitation type).
If it's possible he can only select the target molecule when this molecule is available in the QUEST data. If it is possible he can only select the target molecule when this molecule is available in the QUEST data.
\end{scenar} \end{scenar}
\begin{scenar} \begin{scenar}
\label{scenar:new} \label{scenar:new}
The user has created a new method and want to compare it with the methods of the QUEST project. The user has created a new method and wants to compare its accuracy with the methods of the QUEST project.
Fistly the user must create an input file for the Python tools \ref{sec:gentools} by formating the calculated results as a {\LaTeX} \texttt{tabular}. Fistly he has to create an input file for the Python tools (see Sec.~\ref{sec:gentools}) by formating the calculated results as a {\LaTeX} \texttt{tabular}.
After the data generation using the same python tools we are used to import the QUEST data, the user must to import the new absorption and the fluorescence data files using the button on the website. After the data generation using the same python tools we are used to import the QUEST data, he must to import the new absorption and the fluorescence data files using the button on the website.
So the new data are used in the same way than the references data to generate statistics and he can use the website to compute the statistics to compare the methods. So the new data are used in the same way than the references data to generate statistics and he can use the website to compute the statistics in order to compare the methods.
\end{scenar} \end{scenar}
%======================= %=======================
@ -767,11 +768,11 @@ The project containing two parts
\subsubsection{Website} \subsubsection{Website}
%------------------------------------------------ %------------------------------------------------
This is the main part of the project. All the calculation are made locally on the dataset page. This is the main part of the project. All the calculation are made locally on the dataset page.
Firstly the website proposes to the user to import new data \ref{sec:gentools}. Firstly the website proposes to the user to import new data (see Sec.~\ref{sec:gentools}).
these data are added to the current session (and removed after lost the page). these data are added to the current session (and removed after lost the page).
There are four multi selection list. Each list depends on the previous ones. There are four multi selection list. Each list depends on the previous ones.
These lists allow to select information about the selected sets \ref{fig:scheme}. These lists allow to select information about the selected sets \ref{fig:scheme}.
Molecules \ref{fig:molecules} methods and basis \ref{sec:methods}. Molecules \ref{fig:molecules} methods and basis (see Sec.~\ref{sec:methods}).
After there are many filters to choose the properties of included excitations. After there are many filters to choose the properties of included excitations.
We provide also the ability to filter by molecule size or the active character percentage. We provide also the ability to filter by molecule size or the active character percentage.
After that we need to define a reference method to compare with (TBE by default). After that we need to define a reference method to compare with (TBE by default).
@ -793,10 +794,13 @@ So with $\nExnn$ the size of the vector $\vec{\err^x_\meth}$
\begin{gather} \begin{gather}
MSE_\meth = \overline{{\vec{\err_\meth}}} = \frac{1}{\nExnn}\sum_{x=1}^\nExnn\err_\meth^x \\ MSE_\meth = \overline{{\vec{\err_\meth}}} = \frac{1}{\nExnn}\sum_{x=1}^\nExnn\err_\meth^x \\
MAE_\meth = \overline{\abs{\vec{\err_\meth}}} \\ MAE_\meth = \overline{\abs{\vec{\err_\meth}}} \\
RMSE_\meth = \sqrt{\overline{\vec{\err_\meth}^2}} \\
SDE_\meth = \sqrt{\frac{1}{\nExnn}\sum_{x=1}^\nExnn\err_x^2-MAE^2}
\end{gather} \end{gather}
These statistics allow user to determine the accuracy of each couple methods/basis. These statistics data inform about the accuracy of the methods compared to the reference.
\begin{gather}
RMSE_\meth = \sqrt{\overline{\vec{\err_\meth}^2}} \\
SDE_\meth = \sqrt{\frac{1}{\nExnn}\sum_{x=1}^\nExnn(\err_x-MAE)^2}
\end{gather}
These statistics data inform about the precision of the methods compared to the reference.
On the website the statistics are forwarded in a table and in a box plot graph. On the website the statistics are forwarded in a table and in a box plot graph.
%------------------------------------------------ %------------------------------------------------