1. 19 Jun, 2015 1 commit
  2. 18 May, 2015 1 commit
  3. 14 May, 2015 1 commit
  4. 13 May, 2015 1 commit
  5. 04 May, 2015 2 commits
  6. 02 May, 2015 1 commit
  7. 22 Apr, 2015 2 commits
  8. 10 Apr, 2015 1 commit
    • Jason Swails's avatar
      Improve CHARMM parsing when resnums have inscodes · 7b30da6e
      Jason Swails authored
      Apparently CHARMM PSF files (particularly those printed by VMD's psfgen) can
      have an insertion code tacked on to the end of the residue number, meaning that
      casting to an integer will invariably fail.  We can't just ignore the insertion
      code, though, since it will differentiate from the residues that came before and
      after (which will likely have the same number -- same general idea as insertion
      codes from PDB files). So instead we pull the insertion code off of the residue
      number and extend the Residue object to accommodate that.
      
      This is the port of the fix from ParmEd: ParmEd/ParmEd#98
      
      I added a test for this case.
      7b30da6e
  9. 19 Mar, 2015 1 commit
  10. 14 Mar, 2015 2 commits
  11. 05 Mar, 2015 1 commit
  12. 03 Mar, 2015 1 commit
  13. 27 Feb, 2015 1 commit
  14. 20 Feb, 2015 4 commits
  15. 11 Feb, 2015 1 commit
  16. 10 Feb, 2015 2 commits
  17. 09 Feb, 2015 1 commit
  18. 07 Feb, 2015 1 commit
  19. 19 Jan, 2015 2 commits
  20. 08 Dec, 2014 2 commits
  21. 14 Nov, 2014 3 commits
  22. 13 Nov, 2014 1 commit
  23. 04 Nov, 2014 2 commits
    • Jason Swails's avatar
      Oops... Forgot unit on the reshape command. · 5b4abbb5
      Jason Swails authored
      Add a test for the various numpy attributes (and the arguments they take) for
      the unit module.
      5b4abbb5
    • Jason Swails's avatar
      Fix another small bug for unit handling with numpy arrays. Fixes the exception: · a5c00fa5
      Jason Swails authored
      Traceback (most recent call last):
        File ".../python/tests/TestNumpyCompatibility.py", line 87, in testNumpyAttributes
          d = self.data.reshape((100, 3))
        File ".../simtk/unit/quantity.py", line 575, in reshape
          return Quantity(self._value.reshape(shape, order=order))
        File ".../simtk/unit/quantity.py", line 142, in __init__
          if value == first_item:
      ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()
      
      Also add a test for new unit numpy capabilities.
      a5c00fa5
  24. 23 Oct, 2014 2 commits
  25. 01 Oct, 2014 3 commits