ShapeComplementarityCalculator.cc File Reference

Implementation of molecular surface calculation for shape complementarity. More...

#include <core/types.hh>
#include <core/pose/Pose.hh>
#include <core/kinematics/FoldTree.hh>
#include <core/kinematics/Jump.hh>
#include <core/conformation/Residue.hh>
#include <core/scoring/sc/MolecularSurfaceCalculator.hh>
#include <core/scoring/sc/ShapeComplementarityCalculator.fwd.hh>
#include <core/scoring/sc/ShapeComplementarityCalculator.hh>
#include <core/scoring/sc/ShapeComplementarityCalculator_Private.hh>
#include <numeric/xyzVector.hh>
#include <numeric/NumericTraits.hh>
#include <utility/vector1.hh>
#include <utility/exit.hh>
#include <utility/io/izstream.hh>
#include <basic/Tracer.hh>
#include <basic/database/open.hh>
#include <stdio.h>
#include <iostream>
#include <ostream>
#include <fstream>
#include <vector>
#include <map>
#include <string>

Namespaces
	core
	A class for defining atom parameters, known as atom_types.
	core::scoring
	core::scoring::sc

Macros
#define	INCLUDED_core_scoring_sc_ShapeComplementarityCalculator_cc
#define	UPPER_MULTIPLE(n, d)   (((n)%(d)) ? (((n)/(d)+1)*(d)) : (n))

Variables
static basic::Tracer	TR ("core.scoring.sc.ShapeComplementarityCalculator")

Detailed Description

Implementation of molecular surface calculation for shape complementarity.

Headers for the Shape Complementarity Calculator.

Detailed: Lawrence & Coleman shape complementarity calculator (based on CCP4's sc)

Author

Luki Goldschmidt luki@.nosp@m.mbi..nosp@m.ucla..nosp@m.edu, refactored by Alex Ford (forda.nosp@m.s@uw.nosp@m..edu)

Detailed: Lawrence & Coleman shape complementarity calculator (based on CCP4's sc)

Author

Luki Goldschmidt luki@.nosp@m.mbi..nosp@m.ucla..nosp@m.edu

Macro Definition Documentation

#define INCLUDED_core_scoring_sc_ShapeComplementarityCalculator_cc

This code was ported from the original Fortran code found in CCP4: Sc (Version 2.0): A program for determining Shape Complementarity Copyright Michael Lawrence, Biomolecular Research Institute 343 Royal Parade Parkville Victoria Australia

This version contains support for GPU-acceleration OpenCL- capable devices, which provides a 10-25x speed up over the CPU-only code using a regular desktop video card with 4 processors (32 cores). Build with scons option extras=opencl to enable GPU support.

#define UPPER_MULTIPLE	(		n,
			d
	)		(((n)%(d)) ? (((n)/(d)+1)*(d)) : (n))

Variable Documentation

basic::Tracer TR("core.scoring.sc.ShapeComplementarityCalculator")

static