1. 20 Apr, 2017 1 commit
  2. 19 Apr, 2017 1 commit
    • Andreas Singraber's avatar
      Final commit. · f4ed0b41
      Andreas Singraber authored
      - Fixed mistake in testrfanalysis.py (wrong sign, almost_equal tests).
      - Finished example.
      - Added docstrings to special mover and move change.
      f4ed0b41
  3. 05 Apr, 2017 1 commit
  4. 04 Apr, 2017 1 commit
  5. 19 Dec, 2016 1 commit
  6. 08 Dec, 2016 1 commit
  7. 05 Dec, 2016 1 commit
    • Andreas Singraber's avatar
      Add nosetests · c5292f0a
      Andreas Singraber authored
      - Add testrfsimulator.py and testrfanalysis.py.
      - Idea for testing:
        * Use one-dimensional simple slope potential for testing.
        * Shoot trajectories against slope towards A.
        * If velocity is high enough trajectory will reach A otherwise
          will fall back to dividing surface and stop there.
      c5292f0a
  8. 29 Nov, 2016 1 commit
    • Andreas Singraber's avatar
      Fix storage · 0bf82746
      Andreas Singraber authored
      - Add to_dict() and from_dict() method.
      - Allows user to reopen storage file written from ReactiveFluxSimulation
        later to analyze data with ReactiveFluxAnalysis.
      0bf82746
  9. 25 Nov, 2016 2 commits
    • Andreas Singraber's avatar
      ReactiveFluxAnalysis completed · 2fc5b826
      Andreas Singraber authored
      - Fix bug with gradient function.
      - Add total and per-snapshot flux calculation.
      - Add in-code documentation.
      2fc5b826
    • Andreas Singraber's avatar
      ReactiveFluxAnalysis (almost) completed · e75398af
      Andreas Singraber authored
      - Implemented ReactiveFluxAnalysis class derived from
        ShootingPointAnalysis.
      - Calculates flux for each point, uses dictionary like
        ShootingPointAnalysis.
      - Moved gradient CV from Simulator to Analysis class.
      - TODO: Bug with gradient function.
      - TODO: Calculate overall flux.
      e75398af
  10. 23 Nov, 2016 2 commits
    • Andreas Singraber's avatar
      ReactiveFluxSimulation finished · 26c4823b
      Andreas Singraber authored
      - ReactiveFluxSimulation is now inherited from CommittorSimulation.
      - Using ConditionalSequentialMover to shorten trajectory generation
        if backward shoot goes back to the dividing surface.
      - Forward shoot has to use different starting ensemble (not just one
        point at the surface but the whole trajectory from A.
      26c4823b
    • Andreas Singraber's avatar
      Initial commit · 960e59fc
      Andreas Singraber authored
      - Set up module structure (setup.py).
      - Updated .gitignore.
      - Created rfsimulator.py which implements ReactiveFluxSimulation class.
      960e59fc