Filetypes

MµCalc can read and write a few different types of file for different purposes. The files are distinguishable by a double extension: the final three or four letters denote the format of the file, as is conventional, but a preceding extension also denotes what kind of data are stored in the file so that MµCalc only loads files appropriate to the task at hand.

MµCalc files

JSON

JSON or is a text-based, human-readable data format. It is used by MµCalc to store all kinds of configuration information. It's not particularly efficient, but is easily understood or edited by hand in a simple text editor if required. The types of JSON file written by MµCalc are:

• *.crystal.json
• *.visual.json
• *.session.json

TSV

TSV, or tab-separated value, files are used to store virtual crystals, dipole fields and histograms. The types of TSV file written by MµCalc are:

• *.vcrystal.tsv
• *.dipolefield.tsv
• *.histogram.tsv

The MµCalc TSV format

• The # character is used to denote a comment; any line starting with this character is ignored.
• The first row of values contains the name of the values in that column.
• Subsequent rows contain the values.
• Here is a sample first few lines of an MmCalc dipole field TSV file:

# Generated by MmCalc v1.0
# http://andrewsteele.co.uk/mmcalc/
# vcrystal=MnO-test1.vcrystal.tsv
# n_a=41
# n_b=41
# n_c=41
# title=MnO tutorial
# datetime=2010-04-08 16:45
rho_x	rho_y	rho_z	r_x	r_y	r_z	B_x	B_y	B_z	omega
0.0	0.0	0.0	0.0	0.0	0.0	-2.99002630381e-19	-3.5019518413e-19	-6.09440205549e-19	1.03500768671e-10
0.0	0.0	0.0487804878049	0.0	0.0	3.22892682927e-11	0.00579084338549	0.00579084338549	9.89122724156e-18	1109675.79383
0.0	0.0	0.0975609756098	0.0	0.0	6.45785365854e-11	0.0119188119375	0.0119188119375	1.47456260018e-17	2283953.51381
0.0	0.0	0.146341463415	0.0	0.0	9.6867804878e-11	0.0186733087856	0.0186733087856	-4.4455994841e-18	3578290.30603

Files read by MµCalc

MµCalc is capable of reading CIF (Crystallographic Information Format) files via the crystal menu in order to import crystal structure data.

Files written by MµCalc

MµCalc writes POV-Ray scripts in order to export 3D images for publication etc via the visualisation menu.