Introduction
Welcome to the website! It collects some of the code that I have written in order to solve specific problems which were either too difficult or too repetitive to do by hand. I hope you will find presented pieces of software useful or/and suggest some ways to further improve them.
Under the toolkits tab, you will find the links to my python packages. They can be extended, adapted, and used in variety of ways depending on specific task at hand. Currently, two toolkits are available. Hikari aims to provide an easy and intuitive interface to manipulate and analyse crystallographic files such as cif or hkl, whereas pRuby focuses on exploring the relation between temperature, pressure, and the fluorescence spectrum produced by a ruby chip.
On the other hand, the tools (also called "evaluations") rely on the toolkits to perform one specific task each, but can be used via this page without the need to install external software. Potency allows one to estimate a maximum theoretical completeness of a high-pressure single crystal diffraction experiment; Pressure calculates the pressure experienced by sample based on ruby fluorescence spectrum; Similarity calculates a pair-wise and average similarity index for displacement ellipsoids found in two crystal structures.
How to use
In order to use any of the functionalities offered directly by this website, navigate to the desired tool by selecting it from the tools sub-menu at the top of the screen. You will be directed to an appropriate tool panel. The panel for each type of task is different, but they all share an overall structure. Every panel starts with the title line and the main form, after which a brief introduction of the tools functionality is provided. Some panel might also define additional elements such as populator form, which can be used to fill the form using an imported file.
After filling the form, you can start the job
by clicking the Submit button. If you plan to start
multiple similar jobs, you can use the Ctrl button
to start a job without closing the current tab.
The simpler tasks will be performed immediately,
while the more demanding ones will be placed into the queue.
Status of the queued tasks will not update automatically,
but rather must be refreshed manually using F5
button or the arrow on the top-right corner of the results window.
Every started job is assigned an unique 12-character ID, which can be used to find it using the browser. The ID is always presented at the top bar of the results window. Both finished and unfinished tasks can be accessed in this way. It is particularly useful for tasks which are numerous, demanding, or placed far in the queue.
Afterword
If you have found any of the tools useful, please consider citing a respective article mentioned at the end of its relevant section. For anyone interested in the packages working in the back end, please check out my toolkits and their documentation. Finally, do not hesitate to contact me regarding any shortcomings, improvement, or collaboration ideas.