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Command Statements

GATHER_MAP: Command Statements

PUNCH <File name> {MAP | DSN6 | HKL | PACKED} -

        CLUSTER <Cluster name> -
 
        [BLUR <Value>] [SCALE <Value>] -
        [{GRID 3<Value> | OVERSAMPLE <Value>}] -
        [{LAYOUT 6<Value> | ASYMMETRIC}]

(The details of the PUNCH command are described in the ``Shared I/O Properties'' chapter - page gif.)

The part of the PUNCH command unique to Gather_map is the CLUSTER modifier. This modifier introduces the name of the CLUSTER statement which will be used to locate the ncs transformations. The default layout covers the atoms of the cluster's prototype.

You will note that the file ID of the source coefficients (or map) is not given. Here we come to a klunky part. To calculate the averaged map, Gather_map must calculate all the unaveraged maps at the same time. Unfortunately a limitation in the internal design of TNT is that a particular file ID can only be read for one map calculation at a time. Even though there is only one input file there must be a seperate file ID for each copy of the molecule in the asymmetric unit. This requirement can result in a large number of FILE statements.

Since the PUNCH command does not allow you to specify the file ID of your choice you must use the file ID's it assumes. These ID are not very creatively named. They are MAP01, MAP02, etc. Your script must contain one FILE statement for each copy of the molecule in your asymmetric unit.



Dale Edwin Tronrud
Thu Jul 6 23:24:57 PDT 2000