Rosetta  2020.46
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Namespaces | Functions
PiPiCalculator.cc File Reference
#include <protocols/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::pose_metric_calculators
 

Functions

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

Function Documentation

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

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

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::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