1. 10 Apr, 2014 2 commits
    • Jason Swails's avatar
      Clarify a docstring. · 85a6a3be
      Jason Swails authored
      85a6a3be
    • Jason Swails's avatar
      Add a couple unittests for CHARMM files. Good thing, too, because they helped · 31f09353
      Jason Swails authored
      pick up some bugs that were not caught in my initial test following the port
      from ParmEd.
      
      All 4 tests pass right now, although no periodic systems are being tested.
      Currently CHARMM, XPLOR, and VMD tests are all being run (for the same ala-3
      system).
      
      Disable implicit solvent tests, since there is no robust radii assignment
      routine yet (the radii are stored in the Amber topology file).  I will port my
      assignment routine from ParmEd here shortly and then re-enable the GB tests.
      31f09353
  2. 09 Apr, 2014 9 commits
  3. 05 Apr, 2014 2 commits
  4. 04 Apr, 2014 2 commits
  5. 02 Apr, 2014 1 commit
  6. 28 Mar, 2014 3 commits
  7. 27 Mar, 2014 9 commits
  8. 13 Mar, 2014 1 commit
  9. 12 Mar, 2014 2 commits
  10. 05 Mar, 2014 1 commit
  11. 26 Feb, 2014 1 commit
  12. 18 Feb, 2014 1 commit
  13. 06 Feb, 2014 1 commit
  14. 05 Feb, 2014 1 commit
    • Jason Swails's avatar
      In the generated C wrappers, instantiate std::string arguments from · fd1bb3d2
      Jason Swails authored
      'const char*' by passing it straight to the std::string constructor rather than
      through a reinterpret_cast.  This solves segfaults when trying to use the OpenMM
      C-API (which is auto-generated from the generate*Wrappers.py scripts) when used
      with gcc/g++.  clang and clang++ seem to accept this (perhaps why it was not
      caught before).
      
      After these changes, the OpenMM-Tinker binding works again with the current git
      version of OpenMM.
      fd1bb3d2
  15. 01 Feb, 2014 1 commit
  16. 31 Jan, 2014 3 commits