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Namespaces | Functions File Reference
#include <protocols/pose_metric_calculators/CatPiCalculator.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Residue.hh>
#include <basic/Tracer.hh>
#include <utility/exit.hh>
#include <utility/stream_util.hh>
#include <utility/string_util.hh>
#include <basic/MetricValue.hh>
#include <utility/vector1.hh>


 The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.


static basic::Tracer TR ("protocols.toolbox.PoseMetricCalculators.CatPiCalculator")
 How many cation-pi interactions are there? More...

Function Documentation

static basic::Tracer TR ( "protocols.toolbox.PoseMetricCalculators.CatPiCalculator"  )

How many cation-pi interactions are there?

Not much detailed here. Iterate through the carbons of aromatic rings and compare that to the distance of the polar hydrogens in basic residues...histidine not considered. Default distance is 3.2A. Wait, you want to know how to use this? Well, within your protocol, you need to do the following: First, create the calculator. To do this, see below: core::pose::metrics::PoseMetricCalculatorOP cat_pi_calculator = new protocols::pose_metric_calculators::SaltBridgeCalculator(); Then you must register this so that the pose understands it. See below: core::pose::metrics::CalculatorFactory::Instance().register_calculator( "cat_pi_metric", cat_pi_calculator ); To actually get the metric, you have to print it. For example: core::pose::Pose pose; pose.print_metric("cat_pi_metric", "cat_pi") Where cat_pi_metric is the name that it is registered under and "cat_pi" is the key, seen below.

Steven Combs