Amber-MD
Change "DataSet already present" message from Warning to Error
Hi, while working on https://github.com/Amber-MD/pytraj/issues/1553, I've realized that cpptraj message is not very clear to me.
parm tz2.parm7
trajin tz2.nc
rms myrms @CA
radgyr myrms @CA nomax
Here is the message:
CPPTRAJ: Trajectory Analysis. V4.30.0 (GitHub)
___ ___ ___ ___
| \/ | \/ | \/ |
_|_/\_|_/\_|_/\_|_
| Date/time: 10/11/20 22:11:19
| Available memory: 3.272 GB
INPUT: Reading input from 'c.in'
[parm tz2.parm7]
Reading 'tz2.parm7' as Amber Topology
This Amber topology does not include atomic numbers.
Assigning elements from atom masses/names.
No SCEE section: setting Amber default (1.2)
No SCNB section: setting Amber default (2.0)
[trajin tz2.nc]
Reading 'tz2.nc' as Amber NetCDF
[rms myrms @CA]
RMSD: (@CA), reference is first frame (@CA).
Best-fit RMSD will be calculated, coords will be rotated and translated.
[radgyr myrms @CA nomax]
Warning: DataSet 'myrms' already present.
Error: Could not initialize action [radgyr]
1 errors encountered reading input.
TIME: Total execution time: 0.0671 seconds.
Error: Error(s) occurred during execution.
What's the reason of Error: Could not initialize action [radgyr]. Is that because of Warning: DataSet 'myrms' already present.. If yes, should the Warning should be Error?
What's the reason of Error: Could not initialize action [radgyr]. Is that because of Warning: DataSet 'myrms' already present.
Yes, you can't give 2 data sets the same name.
If yes, should the Warning should be Error?
Probably. I forget originally why I made it a warning. I think I had some half-baked idea to have cpptraj automatically append a number to the set so the calculation could continue, but ultimately decided that violated the principle of least surprise and wasn't worth it. I'll try to fix that this week.
