QuickPlot

A set of python scripts to make contour plots from 2D XD2006 grd-files.

The script needs libraries, xd_grd_lib.py and atom_dictionay.py that should be put in the python path or in the same folder as this file. The modules matplotlib and numpy are also required. The script has been tested with: OSX: python:2.7.6, numpy:1.8.1, matplotlib:1.4.2

The script can be run from the command line with no arguments, one argument or two arguments:

• 0 args: If xd_fou.grd is found it is plotted using default parameters. A parameter file qp.par is written.
• 1 arg: The first argument is the name of the grd-file to be plotted. The plot will be made using default parmetes and a parameter file qp.par is written.
• 2 args: First arg must be the grd-file and the second arg the parameter file to be used.

If a 3D file is supplied the program exits.

The parameter file can be edited to change the look of the plots. Remember to save the file under a new name as the program will overwrite it if no parameter file is specified.

A file change_atom_properties.txt is written and can be used to configure non-standard cavalent radii and atom colors. Do NOT change the name of this file, it will not be overwritten.

The arguments can be files in the cwd or the absolute path, i.e. under Linux it is possible to make bash functions with different parameter files e.g.:

	function defplot(){
		python /ABSPATH/quickplot.py $1 /ABSPATH/def.par
	}

or alaternatively without arguments:

function defplot(){
    		python /ABSPATH/quickplot.py xd_def.grd /ABSPATH/def.par
	}

In Windows it is possible to create a batch file located in the search path. Here is an example (quickplot.bat):

@echo off
python C:\QuickPlot\quickplot.py %*
pause

This will pass optional arguments to python. It is also possible to have customized parameter files (def_plot.bat):

@echo off
python C:\QuickPlot\quickplot.py %1 C:\QuickPlot\par_files\def.par
pause

Mads Ry Jørgensen, 2015, Aarhus University