The input consists of a sequence of comments, commands and directives.
The commands are headed by '%' character and directives must follow the related command.
Sir2014 recognizes the following commands:
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Warning: a patch for nautilus_pipeline and buccaneer_pipeline is needed in CCP4 6.4.
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.res → file in SHELX format
string.plt → file for graphics
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 below, 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.
Sir2014 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 Sir2014 is constituted by:
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