- 03 Nov, 2014 2 commits
-
-
Jason Swails authored
underlying numpy array. This function would be used in instances where, for instance, a certain API would send a flattened array of coordinates or velocities with units attached, and you wanted to reshape the array into (natom, 3) to be consistent with OpenMM's Context object.
-
Jason Swails authored
arguments and pass them to the numpy function if applicable. That way, users get the full flexibility of the numpy API on those particular methods AND get the added benefit that the result has the correct units (and it all runs fast).
-
- 23 Oct, 2014 4 commits
-
-
Peter Eastman authored
-
peastman authored
-
Peter Eastman authored
-
Peter Eastman authored
-
- 22 Oct, 2014 3 commits
- 15 Oct, 2014 1 commit
-
-
Peter Eastman authored
-
- 13 Oct, 2014 1 commit
-
-
peastman authored
-
- 06 Oct, 2014 4 commits
-
-
Jason Swails authored
-
Jason Swails authored
it. Not only that, I got this FutureWarning: /opt/local/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/simtk/unit/quantity.py:170: FutureWarning: comparison to `None` will result in an elementwise object comparison in the future. if value == None:
-
Jason Swails authored
-
Jason Swails authored
sqrt of the variance), and average, returning a Quantity with the proper units. This should be reasonably efficient, as it takes advantage of numpy-accelerated methods if they're present.
-
- 03 Oct, 2014 1 commit
-
-
peastman authored
-
- 01 Oct, 2014 6 commits
-
-
kyleabeauchamp authored
-
kyleabeauchamp authored
-
kyleabeauchamp authored
-
kyleabeauchamp authored
-
kyleabeauchamp authored
-
Kyle Beauchamp authored
-
- 23 Sep, 2014 1 commit
-
-
Robert McGibbon authored
-
- 18 Sep, 2014 1 commit
-
-
peastman authored
-
- 17 Sep, 2014 2 commits
-
-
Jason Swails authored
-
Jason Swails authored
parameter set.
-
- 08 Sep, 2014 1 commit
-
-
peastman authored
-
- 02 Sep, 2014 1 commit
-
-
peastman authored
-
- 29 Aug, 2014 1 commit
-
-
peastman authored
-
- 26 Aug, 2014 2 commits
-
-
Kevin Dalton authored
Changes to be committed: modified: checkpointreporter.py there is a small typo in checkpointreporter.py in openmm. line 81 has: self._own_handle = true instead of True.
-
peastman authored
-
- 22 Aug, 2014 1 commit
-
-
Jason Swails authored
-
- 20 Aug, 2014 1 commit
-
-
Jason Swails authored
-
- 16 Aug, 2014 1 commit
-
-
Jason Swails authored
-
- 10 Aug, 2014 1 commit
-
-
Jason Swails authored
terms of supporting PSF files that don't really conform to the "standard" way that CHARMM prints them. The downside is that it relies on ! comment tags which I think are comments for CHARMM. However, the use of !NATOM and !NBOND and other tags seem to be _much_ more conserved than the general format of the PSF file across different dialects of PSFs. So the current approach should be more flexible.
-
- 09 Aug, 2014 1 commit
-
-
Jason Swails authored
the same format as the rest of the CHARMM stream files I've seen.
-
- 07 Aug, 2014 1 commit
-
-
peastman authored
-
- 01 Aug, 2014 1 commit
-
-
peastman authored
-
- 23 Jul, 2014 1 commit
-
-
peastman authored
-
- 21 Jul, 2014 1 commit
-
-
Jason Swails authored
-