Skip to content
Snippets Groups Projects
  1. Oct 30, 2016
  2. Aug 27, 2016
  3. Aug 19, 2016
  4. Jul 07, 2015
    • Gareth Tribello's avatar
      Fixed bug that breaks travis-ci · 9ab6f051
      Gareth Tribello authored
      I also fixed made the data collecting class is aware if we are calculating
      a distance.  If it knows that we are trying to calculate a distnace
      it returns something with which it can calculate a distance and not
      the position stored by COLLECT_FRAMES.  I am not sure this is necessary
      and if it will be ever used but I guess it is better to be safe than
      sorry
      9ab6f051
    • Gareth Tribello's avatar
      Added new functionality for output pdb in analysis · 61e9e629
      Gareth Tribello authored
      You can now use COLLECT_FRAMES to collect pdb data from the trajectory
      and output a pdb file that contains the underlying atomic coordinates
      in pdb format even if you are not using the rmsd distance to measure
      the dissimilarity matrix for dimensionality reduction.  Also fixed
      a number of bugs.
      61e9e629
  5. Jul 04, 2015
  6. Jul 03, 2015
  7. Jul 02, 2015
Loading