Hi Justin,
Please see below:
- Example files can be uploaded to the task. This should consist of a
minimal data set. The best would be to have data for two backbone NH
peaks and one Trp indole side chain NH peak. These would then be used
for implementing the ideas via system tests. I can add these files
directly to the relax test data directories.
There are official example projects. But I can customize them or provide
different ones to our needs.
Do you have links for the official examples? For including data into
relax and creating a system test, the best would be the truncated
version. This is for efficiency as the test suite already takes up to
half an hour to complete on some machines. It is also to keep the
size of relax installation as small as possible. The test files and
system test is distributed with relax.
The implementation itself would need to be discussed, and would depend
on the sample files. For example for reading the spin information,
CCPN support could be added to the spectrum.read_spins user function.
For reading peak intensities, CCPN support could be added to the
spectrum.read_intensities user function. For the structures I'm not
sure. These two user functions might be sufficient, or at least they
would be very beneficial to have.
Coming to your P.s., having native access to the python API of ccpn
allows you direct access to the project structure. So you can query what
ever information you want e.g. chemical shifts, sequences, peaks,
intensities..., without writing a complete input parser. And the CCPN
data model is well documented so that task should be relatively easy.
Does this require launching a copy of CCPN, or is this a direct access
of the files in CCPNMR_TOP_DIR? Also related is the question I asked
Wayne - is the CCPN data model the best target or would the CCPN
analysis peak lists be better?
Cheers,
Edward
Re: [bug #21599] allow import of nmr data from ccpn projects (optionally also export)