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- 05 Jan, 2017 1 commit
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peastman authored
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- 04 Jan, 2017 1 commit
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peastman authored
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- 24 Dec, 2016 2 commits
- 10 Oct, 2016 1 commit
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Peter Eastman authored
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- 29 Apr, 2016 1 commit
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peastman authored
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- 03 Feb, 2016 1 commit
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Saurabh Belsare authored
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- 02 Feb, 2016 1 commit
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Saurabh Belsare authored
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- 19 Dec, 2015 1 commit
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Peter Eastman authored
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- 19 Nov, 2015 1 commit
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Peter Eastman authored
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- 17 Nov, 2015 1 commit
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Philip_Tzou authored
apparently SWIG typemaps maps Python's list but not set with std::set. Instead, Python's `set` is mapped with `std::unordered_set`. The original code of `swigInputBuilder.py` is kindly in a mess. Too much lines in a single method `writeMethods` which causes debug becomes difficult. Also there are a lot of warnings about [PEP8](https://www.python.org/dev/peps/pep-0008/). A refactoring in the future may be a good idea.
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- 07 Nov, 2015 1 commit
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Peter Eastman authored
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- 05 Nov, 2015 1 commit
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Robert McGibbon authored
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- 04 Nov, 2015 2 commits
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Peter Eastman authored
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Robert McGibbon authored
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- 03 Nov, 2015 2 commits
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Peter Eastman authored
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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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- 30 Oct, 2015 1 commit
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Robert McGibbon authored
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- 28 Oct, 2015 1 commit
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Robert McGibbon authored
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- 27 Oct, 2015 2 commits
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Robert McGibbon authored
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Robert McGibbon authored
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- 26 Oct, 2015 4 commits
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Robert McGibbon authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 06 Oct, 2015 1 commit
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peastman authored
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- 01 Oct, 2015 1 commit
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Jason Swails authored
Now that I have my head on straight, that is.
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- 29 Sep, 2015 11 commits
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Jason Swails authored
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Jason Swails authored
right). Add a test for AmoebaMultipoleForce.
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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
cubic/quartic/pentic/etc. terms are NOT working for some reason.
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Jason Swails authored
expansion coefficients.
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Jason Swails authored
docstring says it should be (kJ/nm^2) -- the swig input generator had the inverse. Adds a test case for the AmoebaGeneralizedKirkwoodForce API.
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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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Jason Swails authored
AmoebaBondForce.
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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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- 19 Sep, 2015 1 commit
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Robert McGibbon authored
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