Version Upgrades for ROTGEN

Upgrade to Version 3.0

Main Changes

• Acentric Pairs in Strategy Option

  The strategy option now gives the choice of determining an optimised strategy for maximising the coverage of acentric pairs data. The basic results and consequent options are analogous to those available when maximising the unique data coverage.

• Overlaps Analyses

  New options are available to analyse for spatial overlaps. These are available from within both the 'Analyse Data' option and, in two places, from within the 'Strategy' option.

Upgrade to Version 2.0

Main Changes

• New Strategy Option

  Assists with the optimisation of unique data coverage. Single and double rotation ranges proposed together with an option to select multiple segments.

• Different Specification of Rotation Ranges

  Rotation ranges now specified by start and end angles and the number of images parameter has been withdrawn. Up to five rotation ranges may be specified for each crystal set. The layout of the parameter table has been modify this new requirement.

• New Write Matrix File Option

  This option allows the current orientation data to be written out in MOSFLM matrix or DENZO orientation commands form. Together with the read matrix file option, this enables conversions in both directions between MOSFLM & DENZO orientation definitions.

• Default Cell Division for Quick Analyses

  The default cell division factor for quick analyses (and strategy calculations) is now 2 rather than 1 (now referred to as 'off').

Other Changes

• Detector Parameters Handling

  A drop down menu from the main parameters table enables the detector parameters, not displayed in the main table, to be displayed and edited. If no input is received for a minute, the new window displayed, for editing the detector parameters, will be automatically removed. There are new parameters TAU1, TAU2 and TAU3 for rotating the detector if required.

• Extra Symmetry Checks

  When the 'Analyse Data' or 'Strategy' options are requested a check is made where possible to ensure that the crystal system and lattice type parameters are cnsistent with the stored symmetry information.

• New Default Value for RMAX

  The default value for RMAX has been changed from 90.0 mm to 150.0 mm.

• Change to Parameters File Output

  When a parameters file is written parameter values are always written for a standard subset of the parameters and for the reaining parameters only if their values have been explicitly set.

• Update of Subsequent Set Parameters

  The parameter updates policy for subsequent sets is not now applied to the prameters ROTSTART, ROTEND, ROTS2, ROTE2, ... ROTS5 and ROTE5. The updates policy may now also be changed by setting the ROTGEN_UPDATE environment variable or via the -u command line flag. Valid values for the environment variable or keyword following the flag are 'yes' (the default), 'no' or 'warn'.

• Check on Saved Parameters

  When quitting the program, if any of the values for the keyworded parameters have been changed since last writing a parameters file, a popup notice warns of this fact and the user has the choice of returning to the main menu so that a parmeters file may be written or quitting the program anyway.

Upgrade to Version 1.2

Main Changes

• New Quick Analyses Options

  New options have been added to carry out quick analyses. All reflections with rotation angles within that range except for those occurring in the cusp region are considered to be acceptable provided that they would be recorded within the limits defined for the detector. No distinction is made between fully and partially recorded reflections and no analysis is done for spatially overlapped reflections. The cell may be divided by a factor to further increase speed with some further loss of detail in the analyses.

• Allow Input of MTZ Data

  Allow for the input of data from an MTZ file to be included in the analyses.

Other Changes

• Multiplicity Analyses Bug Fix

  Bug fixed in multiplicity analyses; partials were included more than once.