CYANA Macro: forall: Difference between revisions
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== Description == | == Description == | ||
This macro performs a loop over all selected structures, copies them into | 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, it is possible to '''save''' the structures as angle files with names ''dnnnmmm''.ang (''nnn'' denotes the current process number, and ''mmm'' the structure number). The calculation may be executed in '''parallel''' (if the INCLAN variable '''nproc''' has a value larger than 1). For example: | ||
the structure memory #0, executes the user commands, and copies the | |||
structure back to the structure memory. Optionally, the structures | |||
process number, and mmm the structure number) | |||
The calculation may be executed in parallel (if the | |||
has a value larger than 1). | |||
forall parallel "vtfmin steps=100,800; angstat make" | forall parallel "vtfmin steps=100,800; angstat make" | ||
number of steps and include the resulting structures into the angle | This command minimizes all selected structures using the macro '''vtfmin''' with the given number of steps and include the resulting structures into the angle statistics. | ||
statistics. | |||
Revision as of 13:24, 7 August 2009
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, it is possible to save the structures as angle files with names dnnnmmm.ang (nnn denotes the current process number, and mmm the structure number). The calculation may be executed in parallel (if the INCLAN variable nproc has a value larger than 1). For example:
forall parallel "vtfmin steps=100,800; angstat make"
This command minimizes all selected structures using the macro vtfmin with the given number of steps and include the resulting structures into the angle statistics.