Content:


Introduction

Here we will show only the most basic initial steps you might want to work through, if this is the first time you come across autoPROC. If you are responsible for installation of the software, please check the GettingStartedAdmin page too.

In the examples below we use % to symbolise the command prompt (to show that this needs to be typed in a terminal) and it should not be typed as such.


Using autoPROC

To use autoPROC, some environmental variables need setting. For that, two files (setup.sh and setup.csh) are created during installation. Depending on the shell the user is running (with the correct installation path instead of /where/ever/autoPROC):

% . /where/ever/autoPROC/setup.sh           # bash/zsh/ksh/sh
 - or -
% source /where/ever/autoPROC/setup.csh     # csh/tcsh

One can check the current shell using eg.

% echo $SHELL
% ps

Some sites/labs will use a different system for setting up programs and environments: please ask your local IT management.

Please note that all external programs used by autoPROC (CCP4, XDS) are expected to be in the users PATH and set-up correctly.


Simple run

If you are desperate to get started quickly:

  • change into the directory with your images
  • just run the process command:
      % process -d 01 | tee 01.lis

That wasn't that difficult, right? However, there are various rather common issues that could prevent this simple command from performing as expected or hoped. So it might be a good idea to look at some of the other topics on this Wiki and to read the online documentation (also available locally in your installation - see process -h output for a pointer).


Some common next steps

Options and steps to try next - either because the simple run didn't work or you think it could be better:

  • Ensure that the direct beam position in the image header is correctly defined (see also BeamlineSettings for a more detailed discussion).
  • Always look at the output messages, e.g. the "summary.html" file produced - and compare it with the manual. They give a lot additional information and detailed analysis.
  • We provide a macro ("-M LowResOrTricky") for more complicated cases: this can especially stabilise parameter refinement.
  • If you prefer using CC1/2 as a high-resolution criteria: "-M HighResCutOnCChalf".
  • To use XSCALE for scaling/merging of data (instead of AIMLESS), use "-M ScalingX").
  • Consider using some manual beamstop masking to get the best (especially low-resolution) data.
    • this might require using XDS keywords via the autoPROC_XdsKeyword_UNTRUSTED_RECTANGLE, autoPROC_XdsKeyword_UNTRUSTED_QUADRILATERAL or autoPROC_XdsKeyword_UNTRUSTED_ELLIPSE parameters
  • Be careful when multiple indexing solutions where found: how are they related and where do they occur?
  • Try to avoid ice-rings if at all possible.