The input consists of a sequence of comments, commands and directives.
The commands are headed by ‘%’ character and directives must follow the related command.
Sir2019 recognizes the following commands:
Warning: a patch for nautilus_pipeline and buccaneer_pipeline is needed in CCP4. Add the blue line at the beginning of these two files:
from CCP4pipeline import Control
The program creates the name of some needed files, adding the appropriate extension to the structure name. The file names are:
string.bin → direct access file
string.plt → coordinate file for graphics
string.pdb → coordinate file in PDB format (proteins only)
string.mtz → reflections file in MTZ format (proteins only)
If %STRUCTURE command is not used the default string “struct” (instead of the name of the structure) is used to create file names.
Directives are described here, in the sections dedicated to the various routines.
All commands and directives are in free format (between columns 1-80) and are case independent. Only the first four characters are significant. The keywords can start in any position. If the first non-blank character is “>” or “!” then the record is interpreted as a comment; characters following “>” or “!” will be ignored.
Sir2019 preserves intermediate results. The first routine used must be DATA, if it has not been used in a previous run.
The minimal information needed by Sir2019 is constituted by:
- cell parameters;
- cell content;