CustomRealValueMetric

Added by Vikram K. Mulligan (vmulligan@flatironinstitute.org) on 29 June 2022.

Table of Contents

- CustomRealValueMetric
- See also

Description

The CustomRealValueMetric allows a user to add an arbitrary floating-point value, indexed by a label, to a pose. The value will be written out in the PDB file, or can be accessed by metrics that perform arithmetic. This also provides a means for storing values that are not computed by metrics in PyRosetta or from Rosetta C++, as well as for passing values from the commandline to store in poses.

Example with custom values set from commandline

<ROSETTASCRIPTS>
	<SIMPLE_METRICS>
            <CustomRealValueMetric name="my_metric" value="%%external_val%%" />
	</SIMPLE_METRICS>
	<PROTOCOLS>
            <Add metrics="my_metric" />
	</PROTOCOLS>
</ROSETTASCRIPTS>

~/Rosetta/main/source/src/rosetta_scripts.default.linuxgccrelease -parser:protocol my_script.xml -script_vars external_val=25.3 -in:file:s first_file.pdb
~/Rosetta/main/source/src/rosetta_scripts.default.linuxgccrelease -parser:protocol my_script.xml -script_vars external_val=-12.9 -in:file:s second_file.pdb

The above would produce two outputs. In the first case, the value 25.3 would be stored in the first pose, and in the second, the value -12.9 would be stored in the second. This could be useful in cases in which external software (molecular dynamics programs, other molecular modelling packages, deep learning models, etc.) is used to perform some analysis on a pose, but one wishes Rosetta to be able to read the value produced.

Full options (auto-generated documentation)

Autogenerated Tag Syntax Documentation:

A metric for caching an arbitrary, user-defined floating-point value in a pose.

References and author information for the CustomRealValueMetric simple metric:

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

<CustomRealValueMetric name="(&string;)" custom_type="(&string;)"
        value="(&real;)" />

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.
value: The custom floating-point value to cache in the pose.

CustomRealValueMetric