1. 14 Nov, 2014 2 commits
  2. 13 Nov, 2014 1 commit
  3. 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
  4. 23 Oct, 2014 2 commits
  5. 01 Oct, 2014 5 commits
  6. 21 Jul, 2014 1 commit
  7. 17 Jul, 2014 1 commit
  8. 16 Jul, 2014 2 commits
  9. 14 Jul, 2014 2 commits
  10. 11 Jul, 2014 4 commits
    • Jason Swails's avatar
      Force the test to use the Reference platform (it's a tiny system, and all · cb9d7219
      Jason Swails authored
      TestAmberPrmtopFile.py tests take 17 seconds combined on my laptop).
      cb9d7219
    • Jason Swails's avatar
      Add NBFIX support to the Amber topology file parsers. The new Amber ff14IPQ · d865c202
      Jason Swails authored
      force field utilizes nbfix functionality. Without this commit, using a ff14IPQ
      topology file (or one modified by ParmEd to contain off-diagonal LJ elements),
      would happily run, but ignore off-diagonal elements.
      
      The new Chen and Garcia RNA force field (see doi:10.1073/pnas.1309392110) also
      utilizes off-diagonal terms in its parametrization scheme.
      
      One shortcoming is that the approach taken here -- using a pair parameter lookup
      table -- cannot be currently used with a long-range correction because it is not
      a `Continuous1DFunction' by virtue of using two `Discrete2DFunction'
      TabulatedFunction classes.
      
      Energies here match the values obtained with Amber to 0.01 -- 0.1 kcal/mol
      (within 0.1% of the total).
      d865c202
    • Jason Swails's avatar
      Move prmtop instantiation outside of the setUp routine and put it in the module · 27dcdb77
      Jason Swails authored
      itself. This way each parm is only read once for every test (rather than being
      read for every test, even when they're not used, as part of the setUp routine).
      For large systems, this makes the tests run a lot faster (for small systems it's
      not a large speedup).
      
      All tests continue to pass. This change also tests that the various calls to
      createSystem and such do not actually change the object in a detrimental way.
      27dcdb77
    • Robert McGibbon's avatar
      Remove wierd unicode thing · c16f0def
      Robert McGibbon authored
      c16f0def
  11. 05 Jul, 2014 3 commits
  12. 02 Jul, 2014 4 commits
  13. 27 Jun, 2014 1 commit
  14. 24 Jun, 2014 1 commit
  15. 28 May, 2014 1 commit
  16. 27 May, 2014 2 commits
  17. 21 May, 2014 1 commit
  18. 04 May, 2014 2 commits
  19. 15 Apr, 2014 1 commit
  20. 10 Apr, 2014 2 commits