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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: PoissonBoltzmann_bench.C,v 1.5 2002/12/23 10:23:00 oliver Exp $
#include <BALL/CONCEPT/benchmark.h>
#include <BALL/SOLVATION/poissonBoltzmann.h>
START_BENCHMARK(FDPB, 1.0, "$Id: PoissonBoltzmann_bench.C,v 1.5 2002/12/23 10:23:00 oliver Exp $")
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
System* system = new System;
Atom* atom = new Atom;
Molecule* molecule = new Molecule;
molecule->insert(*atom);
system->insert(*molecule);
atom->setRadius( 2.0);
atom->setCharge(+1.0);
Options options;
FDPB* fdpb;
START_SECTION(setup, 0.5)
options.setReal(FDPB::Option::SOLVENT_DC, 78.0);
options.setReal(FDPB::Option::SOLUTE_DC, 1.0);
options.setReal(FDPB::Option::SPACING, 0.20);
options.setReal(FDPB::Option::BORDER, 10.001);
options.set(FDPB::Option::CHARGE_DISTRIBUTION, FDPB::ChargeDistribution::UNIFORM);
options.set(FDPB::Option::DIELECTRIC_SMOOTHING, FDPB::DielectricSmoothing::NONE);
options[FDPB::Option::IONIC_STRENGTH] = 0.0;
options[FDPB::Option::VERBOSITY] = 0;
START_TIMER
fdpb = new FDPB(*system, options);
STOP_TIMER
END_SECTION
START_SECTION(solve, 0.5)
START_TIMER
fdpb->solve();
STOP_TIMER
END_SECTION
delete fdpb;
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_BENCHMARK
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