Closed ncara closed 3 months ago
Hi! Thank you for the kind words and for raising this issue. Given the nature of the expected inputs for matchmaps
, this is an important one to fix!
The good news is that the method which raises the error (https://github.com/rs-station/reciprocalspaceship/blob/main/reciprocalspaceship/concat.py) offers the option check_isomorphous=False
, which would allow the above to run successfully.
The bad news is that the rs.concat
method is being called not directly by matchmaps
, but rather by a utility in the rs-booster
package (https://github.com/rs-station/rs-booster/blob/main/rsbooster/scaleit/scaleit.py). The rs-booster
function does not expose the check_isomorphous
flag to the user. All that to say, this is fixable, but it will require me to first push a change to rs-booster
before I can actually fix the bug in matchmaps
.
I'll get this started today, and continue to update this thread as progress is made!
@ncara this bug should now be fixed! Please let me know if it is working now, whenever you get a chance.
Note that currently, the bug fix relies on a development version of the rs-booster
package, and the dependencies can be a little finicky. I recommend installing matchmaps
as
pip install git+https://github.com/rs-station/matchmaps.git
in a fresh environment; this should pull the correct versions of everything. In an existing environment, no guarantees!
To make sure you have the right rs-booster
version, you can call
rs.scaleit -h
If the help message contains the --ignore-isomorphism
option, you should be good to go; if not, you will need to update rs-booster
via
pip install git+https://github.com/rs-station/rs-booster.git
I'm going to leave this issue open until everything is on PyPI. Thanks for bearing with this!
Update: I just published rs-booster 0.1.2
to PyPI, which includes the relevant update to the rs.scaleit
command. It should no longer be necessary to use a development build of rs-booster
.
Next up, I will push a new release of matchmaps
.
As of matchmaps 0.6.3
, this issue is resolved.
Description
"Provided DataSets are not isomorphous" error raised while trying to run matchmaps on a specific set of mtz files, during the scaleit run on the mtzon file. Both datasets are in space-group 19, and have a ~5A difference on the C axis. Matchmaps has previously worked on data from the same targer, with a similar Unit-Cell parameter difference. Both datasets are produced by serial crystallography (monochromatic, at a synchrotron) and were truncated with ctruncate (CCP4).
What I Did
Many thanks in advance for your help with this, the program is fantastic has has worked beautifully for me up to that point !