X-ray instances functionality #15
Description
- TSPLIB 95 version: 0.7.1
- Python version: 3.7
- Operating System: Win10 x64
Description
I can see there is a function for calculating the distances for the crystallography instances.
Looking at the instances HERE they consist of the following parts:
Orientation matrix:
0.000611 -0.097614 0.058167
-0.000096 -0.082140 -0.069231
0.130702 0.000412 -0.000336
Wavelength:
1.70
h k l ranges:
-11 11 -11 11 -16 16
How does one pass this data to the function distances.xray(start, end, sx=1.0, sy=1.0, sz=1.0, round=<function nint>)? As far as I could figure out, the first two input variables correspond to the the two (h, k, l) coordinates, but it is not clear how to take the orientation matrix and the wavelength into account.