Task #2603
Add ability to properly check coordinate files during testing
Description
At the current state, the testing code is only able to check that the first two lines of a GRO file written by a tool are identical to a reference. This means that coordinate file writing in any other format, or even properly checking a complete GRO file is not possible and tools that do so may silently fail on that task.
The ConfMatch option for the TestReferenceChecker should be extended to check that all fields and their formatting are identical to a reference file.
For now the old behaviour of only checking a GRO file and then only the first two lines should be left as a default, with the more in depth checking available on demand.
Checklist
- Check all fields in PDB file to be identical
- Check that all fields in GRO file are identical
- Add option to check PDB file
- Add option to check G96 file
- Properly parse fixed format for text files for test code
History
#1 Updated by Gerrit Code Review Bot almost 2 years ago
Gerrit received a related patchset '7' for Issue #2603.
Uploader: Paul Bauer (paul.bauer.q@gmail.com)
Change-Id: gromacs~master~I726f973e2c0b6207a8a53c2e2e443ffbb8275ab4
Gerrit URL: https://gerrit.gromacs.org/8142
#2 Updated by Paul Bauer over 1 year ago
- Target version changed from 2019 to future
not going to happen for 2019