AFITT-CL 2.4.1

March 2017

Platform Support

  • Support has been added for Ubuntu 16, OSX 10.10, OSX 10.11, and OSX 10.12.
  • OSX 10.7, OSX 10.8, OSX 10.9, SuSe 11, and Redhat 5 x86 are no longer supported.

Coot Support

  • Support has been added for Coot 0.8.
  • Coot versions 0.6 and earlier are no longer supported.

Bug Fixes

  • A bug in WRITEDICT that caused inappropriate bond lengths to be written for some cyclic systems has been fixed. Originally, WRITEDICT outputted the MMFF bond potential minimum as the bond length. However, for aromatic rings this value is inappropriately large since MMFFs angle and torsion potentials also affect the bond length significantly. In these cases, the equilibrium bond lengths are used by WRITEDICT.
  • A bug that caused PDB remark data that was more than 72 characters long to be clipped from the refined output has been fixed. Practically, this only occurred when the input and output file formats were both PDB.
  • On Windows, the default “save” location has been changed from C:Program Files (x86)AFITT 2.4.0 to the Users Home directory.
  • Previously, if an older version of AFITT was installed on Windows, users could not overwrite the old preferences. This issue has been fixed.
  • A crash that occurred on Windows 10 after selecting the Refmac option without a locally installed copy of Refmac has been fixed.
  • The AFITT suite ships with a simple Python-based do_gold.py test script, to make sure AFITT-CL (FLYNN) is functioning as intended. This script analyzes the Gold dataset (protein+ligand complexes) available from the Electron Density Server (EDS) and included with the distribution. The do_gold.py test script has been modified to run correctly with either Python 2 or Python 3.