PiPiCalculator.cc File Reference

#include <protocols/toolbox/pose_metric_calculators/PiPiCalculator.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>

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::toolbox
	protocols::toolbox::pose_metric_calculators

Variables
static basic::Tracer	TR ("protocols.toolbox.PoseMetricCalculators.PiPiCalculator")
	How many pi-pi interactiosn are there? pi-stacking considered are T-stacking and offset. More...

Variable Documentation

basic::Tracer TR("protocols.toolbox.PoseMetricCalculators.PiPiCalculator")

static

How many pi-pi interactiosn are there? pi-stacking considered are T-stacking and offset.

PiPiCalculator

Detailed:

Not much detailed here. Iterate through the carbons of aromatic rings and compare that to the distance of the aromatic hydrogens. 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 pi_pi_calculator = new protocols::toolbox::pose_metric_calculators::SaltBridgeCalculator(); Then you must register this so that the pose understands it. See below: core::pose::metrics::CalculatorFactory::Instance().register_calculator( "pi_pi_metric", pi_pi_calculator ); To actually get the metric, you have to print it. For example: core::pose::Pose pose; pose.print_metric("pi_pi_metric", "pi_pi") Where pi_pi_metric is the name that it is registered under and "pi_pi" is the key, seen below.

Author

Steven Combs

Last Modified: October 22 2010