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Commands and their use
The input consists of a sequence of comments, commands and directives. The commands are
headed by '%' character and directives must follow the related command.
Sir2004 recognizes the following commands:
%INITIALIZE
Initialize the direct access file (to override previous results and data)
%DATA
Data input routine
%INVARIANTS
Invariants routine
%PHASE
Phasing routine + Direct Space Refinement routine
%END
End of the input file
%JOB
A caption is printed in the output
%CONTINUE
The program runs in default conditions from the last given command up to
the end
%STRUCTURE string This command is used to specify the name of the structure to investigate.
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 frmat
string.plt -> file for graphics
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