Index

Introduction

ClassicalBuilder is a environment in which you can create intput files for the classical programm. Classical requires a complicated input file to work with. That is why this programm was developed. Now you can create such an input file without all the work of writing a complicated textfile. It is now done by this programm. But that is not all, you can now even submit your file directly to the boinc server, so the calculating can start immedietly. In this document you will find all the information you need to create a good input file for 'classical'.

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Requirements

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Starting Classicalbuilder

Starting classicalbuilder can be done be clicking on the the java webstart link on the ClassicalBuilder site. java webstart will now start and will search your computer for the required software. If not found the software will be downloaded and installed. The programm will now be executed.

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BuildEnvironment

The build environment look like figure 1.0. As you can see there are lots of red greed and white circles. Those circles are named particles. You can think of them as atoms, molecules or planets. You can see that they are devided into four different screens. Those screens are the four different views in which you can edit the particles. In the left top you see the front view, at the right top you see the top view, left bottom is the left-side view and at the right bottom you see the 3d view. In this view you can rotate, zoom and translocate the box containing all the particles.
On the left side of the views the is a list of all the particles, interactions or constraints you have added. If one or more of these are selected they will be highlighted or lines between particles will appear.
On the right side of the views you see an panel containing several textfields. If a particle is selected you can edit the properties of that particle, this works the same for interactions and constraints. Also, if you select several particles at the same time, you can edit the properties for all of them at the same time.
A little above the view there are several tabs. These are the files you have opened so you do not have to close your file before you can open a new one.
On top you will find the toolbar which contain the buttons to the dialogs in which you create all the particles, interactions, constraints and enter all the values.


1.0 Build Environment

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Box Properties

When starting the program, a default environment is created. All particles you create will be placed in this box. You can adjust the size, temperature, trajectory and many more. You can change these values at any time by opening the Box properties panel. To open this panel either click on the symbol located on the toolbar or by clicking on 'Box properties' found in Edit on the menu bar.
Value explanation's see Values and Functions or at Application documentation

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Particles

Add a new Particle

You can add a particle by either clicking on the symbol located in the toolbar or by clicking on 'New Particle' located on the Insert menu (shortcut: ctr + P). When creating a new particle you can give it a several properties such as mass, radius and charge. When the particle is created, it will be added in the box.

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Selecting particle(s)

You can select a particle by left clicking on the particle. To select multiple particles keep the "Ctrl" key pressed and left clicking on the particles. You can either select the particles in the viewing screens or in the particlelist located on the left of the Classical Builder Interface in the "Item Panel".

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Interactions

Interactions can be made between 2 or more particles. You have to select the particles and press on the button. You have to select several parameters and select the order of the particles to set how the particles must react on the other particles whithin the interaction. The interaction will now be seen in the view as a line between the particles in the interaction

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Constraints

Same as interactions. Only now you have to press the button.

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Colors

The programm will automaticaly start with a few default colors. If you don't like those colors you can just delete, edit or create a new one. This can all be done in the colorsdialog . As you can see in the left colomn are all the current colors listed. If you select one and press on the delete 'color' button, the color will be deleted. You can also edit them by selecting the 'Edit Color' button. You can now select the new color you want to use. Press ok and the color will be used. If you also want to change the name of the color you can do that in the textfield right above the edit color button. Now there is the new color option. You have to enter a colorname and select a color, with the select color button. If you have done that you only have to press the add color button and the color will be added.

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Local Job

A local job is a job that you run on your own machine. You must have the classical application stored somewhere on your machine. In the preferences menu you under settings, you must give the location of where you placed that application. You also must select a path to where you want to save your output. When done you only have to create a job and go to the grid menu where you must select local job. The job will now be simulated on your machine. It can take a while so consider becoming a member of the Leiden Classical community. Which gives you acces to the boinc grid so your job will be finished in no time.

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Submit Job

If you want to submit a job, you first have to get an account on the leiden classical cummunity. Go to the Leiden Classical site and register. Sou will get an account key whith can be entered at the prefferences dialog in the settings menu. On this way you can submit the job. If you submit a job to the boinc grid, you are sending your job over the internet to the boinc gid which will submit your job to a lot of other machines, who will calculate your job. The amount of time your job now takes will be a less than a local job.

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Values and Functies

Toolbar

Functions

For detailed information about all the values, go to the classical documentation website.

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Tutorial

 Butane
In this tutorial we are going to make a example file containing a butane molecule.

  • First we are setting the box properties. So press the button.
  • Secondly the particles are added by pressing on the button.
  • Now we have reached the last step in creating a valid file for the classical application. Be prepared cause this step is going to take some time.
    So in this step we are adding the interactions to between the particles by using the button.
  • You have now entered all the data for a valid file. So we can now start running the simulation. If you want to run a local job you must first go to the preferences found in the settings menu. In the preferences menu you must select the place you placed the classical application. And the location you want to store the output of the classical application. You are now ready to run the job. Go to the grid menu and select run local job. The job will start running immedietly and the only thing you can do now is wait until the simulation is finished.
    If you want to run the job external you must enter your boinc account key in the preferences menu. Select submit job in the grid menu. Now your job will be simulated on a lot of othe machines which will shorten the simulation time a lot.

  • Now what to do with the results. You can open check the outcome in the joblist dialog. Select the job you want to see and select 'open outcome' the application will now show the new state of the particles in the views or if you want you can just check the textfile of the outcome.
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    This is the end of this tutorial and we hope you now know how to create a nice file to run a job with.