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April 20, 2009

I have been selected for the Google Summer of code program under Kalzium under the molecular calculator project. Yippeeeee!!! 🙂 🙂 🙂 :D. I have started doing some ground work for the molecular calculator project. I have started designing the user-interface for the same. There was a user-interface for the Kstars calculator. It was really user friendly and cool. The same kind of interface could work out even in Kalzium. I have created a basic interface using the Qt designer. I have taken some screen shots of the same. Please comment. The calculator as of now looks kind of primitive, and I haven’t completed it yet. It will look great once completed. Please shower me with suggestions.


The above is the Calculator in Kstars.


There are tabs on the left which you can choose, on the right, you do the calculations.
The above software is kstars. The desktop planetorium of KDE.

The following are the screen shots of the molecular calculator interface design that I have tried to come up with for Kalzium.


The above is the layout of the molecular calculator, I plan to create. It has different tabs for different calculations.


After filling it up, it will look like the picture above. This is the introduction page. There are other tabs which include

  • Molecular mass calculator
  • Concentration calculator
  • Nuclear calculator
  • Gas densities
  • Equation Balancer
  • Scientific calculator

The picture you see below is the Concentration calculator, where the user enters the amount of substance along with the units and quantity ( which by default are according to the configurations.) The result is printed at the bottom.

The concentration calculator has 2 other parts which calculate the amount of solute and the amount of solvent respectively.


You can see the molecular calculator below. It has two parts, the molecular mass calculator and the molecule predictor.
The user can select the molecules from the list of commonly used compounds / history or he can enter the molecule in the text area. There is also a prediction for the molecule that pops out once the user starts typing the molecule. There is also a table of short-forms for compounds like amino acids. sugars, etc.
The molecule predictor will take in the molecular mass, some of the elements present in the molecule and predict all possible molecular formulae for the molecule.


Bottom: You can see the display of results, composition and other data.

5 Comments leave one →
  1. Carsten Niehaus permalink
    April 20, 2009 8:33 pm

    Now we need to find a way how to integrate/cooperatre as much as possible with GChemCalc (dleidert and jbrefort in #kalzium) and Avogadro (and of course the rest of chemical OSS wonderland).

  2. April 21, 2009 6:34 am

    Hi there, nice to yet another Kalzium GSoC student this year! Added you to Chemical blogspace:

    Please give my regards to Carsten, feel welcome at #cdk for general chemistry chatting on IRC (though strictly speaking it’s around the CDK, but there are other non-cdk opensource chemistry developers hanging out there anyway), and make sure to ask Carsten to talk to you about the Blue Obelisk! 🙂

  3. April 21, 2009 9:15 am

    Thank you. I will hang around in the #cdk

    • April 24, 2009 3:59 pm

      Thank you for the suggestion, it was really useful. I will try to add the copy to clip-board button or I will think of some other idea for that.

  4. jospoortvliet permalink
    April 25, 2009 7:10 am

    Way cool work man. Looking forward to the results!

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