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Advanced features

autoPROC Documentation : Advanced features

Copyright    © 2004-2018 by Global Phasing Limited
  All rights reserved.
  This software is proprietary to and embodies the confidential technology of Global Phasing Limited (GPhL). Possession, use, duplication or dissemination of the software is authorised only pursuant to a valid written licence from GPhL.
Documentation    (2004-2018)  Clemens Vonrhein, Claus Flensburg, Wlodek Paciorek & Gérard Bricogne


Setting parameters

Some advanced features that are not available through simple command line switches (see 'process -h' for a complete list of those) can be set through several mechanisms.

Remember that command-line arguments (including reading of macro files) are processed in the order given - so a later argument can potentially overwrite an earlier setting.

On the command-line

This mechanism might be the best for settings particular for a single run of autoPROC. The syntax is very simple:

process <parameter>="<value-1> [...<value-N>]"

If only a single value is given the quotes can be omitted.

In a macro file(s)

This is most useful when a certain combination of settings will be reused over and over again (e.g. crystal-form specific cell parameters).

The syntax of this file is similar to the command-line setting:

Sorted list of parameters

Of the 200+ parameters, there are a few logical groupings we can look at (parameters that a user might want to change are given in bold). Please be aware that not all possible combinations of changes (from the current default values) have been tested. Some combinations known to work are provided as macros (see process -M list).
Last modification: 27.03.2018