Configuration files¶

Plain-text configuration files are used to provide supporting data and allow per-user tweaking. In addition to the provided files settings.conf and elements.conf, which are found in the addons/vsim2blender folder of the project, the user can maintain their own configuration file in this format. When this file is provided via the --config flag of the Command-line interface or using the vsim2blender.read_config() function of the Python library, user settings will take precedent over the defaults. Configuration files can also be loaded in the GUI; this allows multiple config files to be “layered”, and the parameters discovered through a GUI session may be exported for re-use by the GUI, CLI or Python interface.

The format of these files is a typical plain text .ini-style format and is implemented with configparser. Conventionally the file extension is .conf, but this is not enforced. Parameters are grouped into sections with a header in square brackets; the parameters themselves are separated from their values with = or : markers.

[header]

Like = this
Or: this

# And comments are indicated with a '#'
; or a ';'

Section headers are case-sensitive, and are all lower-case. Options are not case-sensitive.

Settings¶

settings.conf, which lies inside the vsim2blender package, contains default settings that are not related to specific elements.

[general]
box_thickness = 5
outline_thickness = 3

[colours]
background = 0.5 0.5 0.5
box = 1. 1. 1.
outline = 0. 0. 0.

Elements¶

Data for each element is included in the elements.conf configuration file. Relative atomic masses are drawn from standard reference data. [1] Where this reference gives a range and/or the relative abundance of isotopes is unknown, a simple mean was taken.

[masses]
C = 12.0106   # The mass of carbon is a floating-point number in a.m.u.

Atomic radii are drawn from a recent study encompassing elements with atomic numbers up to 96. [2]

[radii]
Ac = 2.15  # The covalent radius of Ac is a floating-point number in angstroms

Colours are assigned somewhat arbitrarily for a handful of elements which have been used in WMD Group publications. Suggestions are welcome for a more mainstream pallette. The values are RGB tuples, with values ranging from 0 to 1.

[colours]
Cu = 0.8 0.3 0.1

User configuration¶

An example user configuration file, with an alternative colour scheme, is included in the main project directory as example.conf. Note that the colour information for elements and for other parts of the image may be mixed freely.

[1]	http://www.nist.gov/pml/data/comp J. S. Coursey, D. J. Schwab, J. J. Tsai, and R. A. Dragoset, NIST Physical Measurement Laboratory

[2]	http://dx.doi.org/10.1039/B801115J B. Cordero et al. (2008) Dalton Trans. 2008 (21) 2832-2838