Problem with SampleTrajectory

[chelino85]

Hi, I am trying: msmb SampleTrajectory -n 5 -s 1 -a Macro5/Assignments.Fixed.h5 -t Macro5/tProb.mtx -o test.pdb But I get the following error:

Traceback (most recent call last): File "/opt/anaconda/bin/msmb", line 9, in load_entry_point('msmbuilder==2.8.2', 'console_scripts', 'msmb')() File "/opt/anaconda/lib/python2.7/site-packages/msmbuilder-2.8.2-py2.7.egg/msmbuilder/scripts/msmb.py", line 51, in entry_point getattr(scripts, args.subparser_name).entry_point() File "/opt/anaconda/lib/python2.7/site-packages/msmbuilder-2.8.2-py2.7.egg/msmbuilder/scripts/SampleTrajectory.py", line 43, in entry_point traj["XYZList"] = np.array([t["XYZList"][0] for t in sampled_traj]) File "/opt/anaconda/lib/python2.7/site-packages/mdtraj/core/trajectory.py", line 949, in getitem return self.slice(key) File "/opt/anaconda/lib/python2.7/site-packages/mdtraj/core/trajectory.py", line 967, in slice xyz = self.xyz[key] ValueError: field named XYZList not found

Should I change the "XYZList" for something else? Thanks for your help. chelino

[schwancr]

Thanks for the report! We've just merged in a bugfix for this. Can you pull the changes in the master branch, reinstall, and confirm that the command now works?

[chelino85]

I works now. Thanks.

[schwancr]

Great! Thanks again for reporting this.