CatPiCalculator.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.
//////////////////////////////////////////////////////////////////////
/// @begin CatPiCalculator
///
/// @brief
/// How many cation-pi interactions are there?
///
/// @detailed
/// 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::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( "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.
///
///
///
/// @author
/// Steven Combs
///
/// @last_modified October 22 2010
/////////////////////////////////////////////////////////////////////////
#ifndef INCLUDED_protocols_toolbox_pose_metric_calculators_CatPiCalculator_hh
#define INCLUDED_protocols_toolbox_pose_metric_calculators_CatPiCalculator_hh



#include <core/pose/metrics/PoseMetricCalculatorBase.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <basic/MetricValue.fwd.hh>

#include <utility/vector1.hh>



namespace protocols{
namespace toolbox {
namespace pose_metric_calculators {
                            // inherit from structure dependent calculator because this is a structure dependent calculator
class CatPiCalculator : public core::pose::metrics::StructureDependentCalculator{
public:
  //default constructor where distance_cutoff is = to 3.2
  CatPiCalculator();

  //constructor where you define what the distance cutoff is for the Hydrogen and Acceptor atoms
  CatPiCalculator(core::Real dist_cutoff);

  core::pose::metrics::PoseMetricCalculatorOP clone() const {
      return new CatPiCalculator( distance_cutoff_); };

private:
  core::Real distance_cutoff_; //distance cutoff between the Hydrogen and Acceptor atoms. Default is 3.2
  core::Size cat_pi_total_;

protected:
    virtual void lookup( std::string const & key, basic::MetricValueBase * valptr ) const;
    virtual std::string print( std::string const & key ) const;
    virtual void recompute( core::pose::Pose const & this_pose );

};




}
}
}





#endif