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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: MolmecSupport_bench.C,v 1.5 2002/12/21 16:46:18 oliver Exp $
#include <BALL/CONCEPT/benchmark.h>
///////////////////////////
#include <BALL/MOLMEC/COMMON/support.h>
#include <BALL/KERNEL/system.h>
///////////////////////////
using namespace BALL;
// args: benchmark name (without '"'), reference time in seconds, CVS ID string
START_BENCHMARK(MolmecSupport, 4.0, "$Id: MolmecSupport_bench.C,v 1.5 2002/12/21 16:46:18 oliver Exp $")
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
// Create a system filled with solvent (water) only
System S;
ForceField ff;
ff.options.setVector(PeriodicBoundary::Option::PERIODIC_BOX_LOWER, Vector3(-17.0));
ff.options.setVector(PeriodicBoundary::Option::PERIODIC_BOX_UPPER, Vector3(17.0));
ff.periodic_boundary.enable();
ff.setup(S);
ForceField::PairVector pair_vector;
pair_vector.reserve(2000000);
STATUS("number of atoms: " << S.countAtoms())
START_SECTION(calculateNonBondedAtomPairs(type = HASH_GRID, periodic_boundary = true), 0.25)
START_TIMER
MolmecSupport::calculateNonBondedAtomPairs
(pair_vector, ff.getAtoms(), ff.periodic_boundary.getBox(),
8.0, true, MolmecSupport::HASH_GRID);
STOP_TIMER
END_SECTION
STATUS(pair_vector.size())
START_SECTION(calculateNonBondedAtomPairs(type = BRUTE_FORCE, periodic_boundary = true), 0.25)
pair_vector.clear();
START_TIMER
MolmecSupport::calculateNonBondedAtomPairs
(pair_vector, ff.getAtoms(), ff.periodic_boundary.getBox(),
8.0, true, MolmecSupport::BRUTE_FORCE);
STOP_TIMER
END_SECTION
STATUS(pair_vector.size())
START_SECTION(calculateNonBondedAtomPairs(type = HASH_GRID, periodic_boundary = false), 0.25)
pair_vector.clear();
START_TIMER
MolmecSupport::calculateNonBondedAtomPairs
(pair_vector, ff.getAtoms(), ff.periodic_boundary.getBox(),
8.0, false, MolmecSupport::HASH_GRID);
STOP_TIMER
END_SECTION
STATUS(pair_vector.size())
START_SECTION(calculateNonBondedAtomPairs(type = BRUTE_FORCE, periodic_boundary = false), 0.25)
pair_vector.clear();
START_TIMER
MolmecSupport::calculateNonBondedAtomPairs
(pair_vector, ff.getAtoms(), ff.periodic_boundary.getBox(),
8.0, false, MolmecSupport::BRUTE_FORCE);
STOP_TIMER
END_SECTION
STATUS(pair_vector.size())
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_BENCHMARK
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