Data File Format for AtomView ver 1.0

The AtomView application takes in the positions and the models to be used for the atoms.  Each data file specifies the locations of all the atoms at a specific moment in time and refers to the names of the models to be used.  NOTE:  All models must be placed within the the AtomView directory.  The following example shows the beginning of such a file.  All files need only be in text format.

filename: test.31

         4
   0.9000000000000000
 Al    -59.76837620303741      -69.54976222542665     -1.0176230615702367E-15
 Ni    -61.69366158436890      -70.30929695743578       1.437599999999999
 Al    -60.00911675005008      -63.10989069746438     -9.8906913559299175E-16
 Ni    -61.93738858514705      -63.87160428499993       1.437599999999999

Filenames:  The name of this file was test.31.  The 31 extension refers to an index number.  This index number may be anything you please and will be used to show the models in the correct time sequencing when in the "time change" mode.  Thus, if you wanted to play 5 files in a row after "test.31", you would call them "test.32" through to "test.36" or alternatively you could call them "test.1" through to "test.6".

Data Format:  The first line in the file refers to the number of atoms in the structure, in this case there are 4.  The second line refers to a number that is used by MSI's WebLab-ViewerPro, but AtomView does not use the number.  Be sure to include a similar number though in all data files for the moment since AtomView will still take into account the spacing for this number in the data file.   The lines after this show the name of the model to be loaded along with its x, y and z position respectively.  Thus the first line says to put the Al model at x = -59.76837620303741, y = -69.54976222542665 and z = -1.0176230615702367E-15.  The Al model itself must be kept in the AtomView directory and may be of format "iv","wrl" or "vrml".  If no model is found for the given name with any of these three extensions then the program creates its own standard spherical models using different colors for each type of atom.

Loading the Files:  In general the base name of the file to be loaded must be specified (e.g. if you have files called test.31 through test.45 then specify the name "test" as the file name), along with the minimum index (which is 31 in our example), the maximum index (which is 36 if we added the 5 extra files), and the refinement.  This last option will determine the number of polygons to use in the default model spheres if no specified models are found.  The standard is 32, higher will give better looking models but will take more time to render for each frame, lower will give faster performance but less precise models.  The atom files must be stored in the AtomView directory.

Virginia Tech
VT-CAVE
Revised 03/16/00

http://www.sv.vt.edu/future/cave/software/atomview/_fileformat.html