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

#include <core/types.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/sc/MolecularSurfaceCalculator.hh>
#include <core/scoring/sc/ShapeComplementarityCalculator.hh>
#include <core/scoring/sc/ShapeComplementarityCalculator_Private.hh>
#include <numeric/xyzVector.hh>
#include <basic/Tracer.hh>
#include <utility/excn/Exceptions.hh>
#include <utility/string_util.hh>
#include <cstdio>
#include <ostream>
#include <vector>
#include <map>
#include <string>
#include <basic/gpu/Timer.hh>

Namespaces
	core
	A class for reading in the atom type properties.

	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))

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

Detailed Description

Implementation of molecular surface calculation for shape complementarity.

Headers for the Shape Complementarity Calculator.

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)

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

◆ INCLUDED_core_scoring_sc_ShapeComplementarityCalculator_cc

#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.

◆ UPPER_MULTIPLE

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

Function Documentation

◆ TR()

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

static

Namespaces