CYANA Macro: forall: Difference between revisions
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== Parameters == | == Parameters == | ||
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== Description == | == Description == | ||
This macro performs a loop over all selected structures, copies them into the structure memory #0, executes the user ''commands'', and copies the structure back to the structure memory. Optionally, | This macro performs a loop over all selected structures, copies them into the structure memory #0, executes the user ''commands'', and copies the structure back to the structure memory. Optionally, the structures are saved as angle files with names ''dnnnmmm''.ang (''nnn'' denotes the current process number, and ''mmm'' the structure number) before they are copied back. The calculation may be executed in '''parallel''' (if the INCLAN variable '''nproc''' has a value larger than 1). | ||
'''forall parallel "vtfmin steps=100,800; angstat make"''' | |||
Minimize all selected structures using the macro '''vtfmin''' with the given number of steps and include the resulting structures into the angle statistics. | |||
Latest revision as of 15:58, 12 January 2010
Parameters
- parameters
- save
- parallel
- skip
Description
This macro performs a loop over all selected structures, copies them into the structure memory #0, executes the user commands, and copies the structure back to the structure memory. Optionally, the structures are saved as angle files with names dnnnmmm.ang (nnn denotes the current process number, and mmm the structure number) before they are copied back. The calculation may be executed in parallel (if the INCLAN variable nproc has a value larger than 1).
forall parallel "vtfmin steps=100,800; angstat make"
Minimize all selected structures using the macro vtfmin with the given number of steps and include the resulting structures into the angle statistics.