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Back to SimpleMetrics page. Page created 19 May 2021 by Vikram K. Mulligan, Flatiron Institute (vmulligan@flatironinstitute.org).

ConstraintsMetric

The ConstraintsMetric provides a summary of all of the constraints in a pose or pose region selected by a residue selector. The summary is formatted as (non-enzdes) constraints file constraints, and can be copied into a .cst file directly for use with the ConstraintSetMover, for example. This metric is intended as a replacement for the older CstInfoMover.

Autogenerated Tag Syntax Documentation:

A metric that summarizes all constraints in a pose or sub-region of a pose defined by a residue selector, and dumps the summary in a format matching the (non-enzdes) constraints file format.

References and author information for the ConstraintsMetric simple metric:

ConstraintsMetric SimpleMetric's author(s): Vikram K. Mulligan, Systems Biology, Center for Computational Biology, Flatiron Institute vmulligan@flatironinstitute.org

<ConstraintsMetric name="(&string;)" custom_type="(&string;)"
        residue_selector="(&string;)" />
  • custom_type: Allows multiple configured SimpleMetrics of a single type to be called in a single RunSimpleMetrics and SimpleMetricFeatures. The custom_type name will be added to the data tag in the scorefile or features database.
  • residue_selector: Selector specifying subset of pose. Constraints that involve selected residues (including those that involve some residues that are not selected) will be written out. If a residue selector is not provided, all constraints will be written out. The name of a previously declared residue selector or a logical expression of AND, NOT (!), OR, parentheses, and the names of previously declared residue selectors. Any capitalization of AND, NOT, and OR is accepted. An exclamation mark can be used instead of NOT. Boolean operators have their traditional priorities: NOT then AND then OR. For example, if selectors s1, s2, and s3 have been declared, you could write: 's1 or s2 and not s3' which would select a particular residue if that residue were selected by s1 or if it were selected by s2 but not by s3.

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