- 20 Apr, 2016 1 commit
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Peter Eastman authored
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- 04 Mar, 2016 1 commit
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Peter Eastman authored
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- 16 Dec, 2015 1 commit
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Peter Eastman authored
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- 09 Dec, 2015 1 commit
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Andy Simmonett authored
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- 05 Nov, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
These are worth fixing because they're in header files that are always included (rather than just hitting them at OpenMM compile-time). The SWIG interface now builds without warnings on my machine.
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- 03 Nov, 2015 1 commit
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Robert McGibbon authored
Swigged python docstrings now include documented return values and type information or their arguments. They are generated in numpydoc format. Furthermore, all of the Python app layer docstrings have been changed to numpydoc format. The filterPythonFiles.py script which helps to generate the Doxygen Python API docs has been updated to reflect these changes.
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- 29 Sep, 2015 5 commits
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Jason Swails authored
- Remove API change for AmoebaAngleForce so it goes back to only taking degrees. Handle conversion via a pythonprepend (since stripUnits is done in C++ now). - Do the same thing for TorsionTorsionForce, since angles are in degrees again - Add AmoebaVdwForce and AmoebaWcaForce tests
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
angles are in degrees (unlike *every* other angle force out there), and stripUnits automatically reduces all angles to radians if they come in with units. The approach here is to *slightly* change the API, so that AmoebaAngleForce.addAngle interprets input angles <2*pi as radians, and >2*pi as degrees. This is heuristic, but should work in every case out in the wild so far. I've also updated the documentation to reflect this behavior, and fixed the units attached to the return value of AmoebaAngleForce.getAngleParameters() to return degrees instead of radians.
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- 25 Sep, 2015 1 commit
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Andy Simmonett authored
Specified units for getOPTCoefficients() routine and switched µ for mu, to avoid unicode writing errors.
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- 22 Sep, 2015 1 commit
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Andy Simmonett authored
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- 03 Sep, 2015 1 commit
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peastman authored
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- 19 Mar, 2015 1 commit
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peastman authored
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- 23 Feb, 2015 1 commit
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peastman authored
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- 21 Feb, 2015 1 commit
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peastman authored
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- 08 Feb, 2015 5 commits
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Jason Swails authored
Update the Python application layer to use both force constants when building the AmoebaStretchBendForce.
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Jason Swails authored
stretch-bend test correctly. The potential energy calculation done in the ReferenceStretchBendTest file was updated to mirror that of the Reference kernel, but first I made sure that the test passed *before* updating to the new energy expression, just to make sure that the energies and forces didn't *change* with the new expression.
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
of just 1. Backwards compatibility is provided by making the 2nd force constant default to -1, which is reinterpreted as "copy the first force constant". Updates both the reference and CUDA kernels.
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- 03 Jan, 2015 1 commit
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Jason Swails authored
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- 30 Dec, 2014 2 commits
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Jason Swails authored
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Jason Swails authored
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- 17 Sep, 2014 4 commits
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Christian Schwantes authored
typo fix
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Christian Schwantes authored
typo fix
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Christian Schwantes authored
typo fix
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Christian Schwantes authored
typo fix
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- 16 Sep, 2014 1 commit
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Christian Schwantes authored
@rmcgibbo and @mpharrigan convinced me I should have just fixed it myself.
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- 24 Jun, 2014 1 commit
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John Chodera (MSKCC) authored
Removed 'void' declarations from getCutoff/getCutoffDistance methods so that swigInputBuilder.py would correctly wrap return values.
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- 08 May, 2014 2 commits
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peastman authored
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Peter Eastman authored
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- 05 Apr, 2014 1 commit
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Jason Swails authored
from all .cpp and .h files.
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- 26 Nov, 2013 1 commit
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peastman authored
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- 17 Oct, 2013 1 commit
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peastman authored
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- 15 Apr, 2013 1 commit
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Yutong Zhao authored
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- 22 Mar, 2013 1 commit
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Peter Eastman authored
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- 12 Jan, 2013 1 commit
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Lee-Ping Wang authored
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