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Namespaces | Functions File Reference
#include <protocols/pose_metric_calculators/SaltBridgeCalculator.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.SaltBridgeCalculator")
 How many salt bridge interactions are there? More...

Function Documentation

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

How many salt bridge interactions are there?

Not much detailed here. Iterate through the oxygens of acidic residues and compare that to the distance of the polar hydrogens in basic residues. 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 sb_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( "sb_metric", sb_calculator ); To actually get the metric, you have to print it. For example: core::pose::Pose pose; pose.print_metric("sb_metric", "salt_bridge") Where sb_metric is the name that it is registered under and "salt_bridge" is the key, seen below.

Steven Combs