Skip to content
Snippets Groups Projects
  1. Mar 06, 2013
  2. Feb 25, 2013
  3. Feb 17, 2013
  4. Feb 15, 2013
  5. Feb 14, 2013
  6. Feb 13, 2013
  7. Feb 12, 2013
  8. Feb 11, 2013
    • Giovanni Bussi's avatar
      Renamed Ratchet -> ABMD · 005db43d
      Giovanni Bussi authored
      005db43d
    • Giovanni Bussi's avatar
      Changed manner to choose RMSD version · 6ae5c916
      Giovanni Bussi authored
      TYPE=OPTIMAL is the old version
      TYPE=OPTIMAL-FAST is the new version
      
      Notice that the new version only works with align==displace.
      Also notice that old/new version give inconsistent results when weights which are not all equal (or zero) are used. This is something that will be fixed
      soon in the old version.
      
      The new version is only used in a couple of regtests, since it still have some problem of numerical stability
      6ae5c916
    • Giovanni Bussi's avatar
      Fixed makefile · bae91ef3
      Giovanni Bussi authored
      bae91ef3
  9. Feb 08, 2013
    • Giovanni Bussi's avatar
      Additional regtests for RMSD · 305a4800
      Giovanni Bussi authored
      305a4800
    • Giovanni Bussi's avatar
      New RMSD implementation · b6bc9897
      Giovanni Bussi authored
      RMSD re-implemented from scracth for the case where align==displace.
      The new routine is much faster, but has some problem of numerical stability
      (rt32 is broken). The code is choosing automatically between new version
      (when align==displace) and old version (when align!=displace) so as
      to allow the latter for e.g. docking. In RMSD.cpp, you can edit these lines:
      // set to true one of these to enforce old routine (Davide's) or new one (Giovanni's)
        const bool enforce_old=false;
        const bool enforce_new=false;
      to enforce old/new version.
      b6bc9897
  10. Feb 07, 2013
  11. Feb 02, 2013
  12. Feb 01, 2013
  13. Jan 31, 2013
  14. Jan 30, 2013
Loading