"ssh:/git@developer.sourcefind.cn:2222/tsoc/openmm.git" did not exist on "a535f996046699e81b617f109eb037972e903fa7"
- 13 Jul, 2015 1 commit
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John Chodera (MSKCC) authored
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- 11 Jul, 2015 1 commit
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John Chodera (MSKCC) authored
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- 05 Jul, 2015 1 commit
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Robert McGibbon authored
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- 01 Jul, 2015 2 commits
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Robert McGibbon authored
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peastman authored
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- 30 Jun, 2015 1 commit
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Robert McGibbon authored
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- 29 Jun, 2015 2 commits
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Robert McGibbon authored
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Robert McGibbon authored
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- 26 Jun, 2015 1 commit
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peastman authored
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- 23 Jun, 2015 4 commits
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Jason Swails authored
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Jason Swails authored
to precision)
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Jason Swails authored
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Jason Swails authored
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- 19 Jun, 2015 5 commits
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Jason Swails authored
numpy.
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Jason Swails authored
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Jason Swails authored
This should be *lower* than that of Unit (and ScaledUnit/BaseUnit), since we still want Units to take priority over Quantities (but Quantity to take precedence over regular ndarrays) for reasons like this: >>> a = np.array([1]) * u.angstroms >>> b = a * u.angstroms # should be np.array([1])*u.angstroms**2 >>> np.arange(10) * a # utilize broadcasting [1 2 3 4 5 6 7 8 9 10] A**2
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Jason Swails authored
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Jason Swails authored
The main thing that's done here is that numpy arrays can be given units via the * operator, rather than relying on the Quantity constructor e.g., >>> import numpy as np >>> np.zeros(10) * u.angstroms Quantity(value=array([ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.]), unit=angstrom) yay!
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- 12 Jun, 2015 1 commit
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Peter Eastman authored
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- 05 Jun, 2015 1 commit
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Jason Swails authored
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- 04 Jun, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
- Add an informative __repr__ to Topology - Add __len__ to Chain and Residue to quickly tell how many residues or atoms are in them, respectively
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- 03 Jun, 2015 1 commit
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Jason Swails authored
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- 30 May, 2015 1 commit
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Kyle Beauchamp authored
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- 27 May, 2015 3 commits
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peastman authored
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Jason Swails authored
This was actually fully supported already, since it parsed pairtypes and assigned the exception parameters correctly from there. All this does is throw an exception when pair parameters are not defined and gen-pairs=no.
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Jason Swails authored
Due to a bug that was uncovered in mdtraj with scipy's NetCDF implementation regarding mmapping, scipy started issuing the following warning if any NetCDF variable objects had references remaining after closing the file: /.../lib/python2.7/site-packages/scipy/io/netcdf.py:287: RuntimeWarning: Cannot close a netcdf_file opened with mmap=True, when netcdf_variables or arrays referring to its data still exist. All data arrays obtained from such files refer directly to data on disk, and must be copied before the file can be cleanly closed. (See netcdf_file docstring for more information on mmap.) We were already copying data to avoid segfaults on some scipy versions, but there were still references to variables that went out of scope shortly after the NetCDF file was closed. Simply deleting these references gets rid of the warning.
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- 26 May, 2015 3 commits
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Jason Swails authored
Virtual sites are never created by the OpenMM system, and their information is not parsed from the Gromacs topology file. For now just throw an exception rather than let them run, since TIP4Pew behaves *very* strangely...
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peastman authored
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peastman authored
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- 19 May, 2015 1 commit
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peastman authored
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- 18 May, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
Gromacs uses the preprocessor to replace previously #define'd tokens in strings. This is used, for instance, to override certain parameters without having to introduce new file types. This is how Gromacs implemented ff99SB-ILDN (i.e., by simply replacing the chi torsion for isoleucine, leucine, aspartate, and asparagine with a define token). So OpenMM *was* missing some in-line parameters that were defined. The immediate consequence I see is that whenever someone tried to run ff99SB-ILDN with OpenMM, what they were *really* getting was ff99SB. Not sure where else, if anywhere, this kind of thing was happening.
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- 14 May, 2015 1 commit
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peastman authored
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- 13 May, 2015 1 commit
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peastman authored
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- 12 May, 2015 1 commit
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Robert T. McGibbon authored
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- 06 May, 2015 1 commit
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Peter Eastman authored
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- 05 May, 2015 1 commit
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peastman authored
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- 04 May, 2015 2 commits