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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALL/SOLVATION/poissonBoltzmann.h>
START_TEST(FDPB)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
PRECISION(0.005)
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);
FDPB* fdpb;
CHECK(default constructor)
fdpb = new FDPB;
TEST_NOT_EQUAL(fdpb, 0)
RESULT
CHECK(destructor)
delete fdpb;
RESULT
CHECK(constructor/1)
fdpb = new FDPB(*system);
TEST_NOT_EQUAL(fdpb, 0)
RESULT
Options options;
CHECK(constructor/2)
options = fdpb->options;
delete fdpb;
fdpb = new FDPB(options);
TEST_NOT_EQUAL(fdpb, 0)
RESULT
CHECK(constructor/3)
delete fdpb;
options.destroy();
options.setReal(FDPB::Option::SOLVENT_DC, 78.0);
options.setReal(FDPB::Option::SOLUTE_DC, 1.0);
options.setReal(FDPB::Option::SPACING, 0.4);
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;
fdpb = new FDPB(*system, options);
TEST_NOT_EQUAL(fdpb, 0)
RESULT
CHECK(solve)
fdpb->solve();
TEST_EQUAL(fdpb->results["converged"], "true")
RESULT
CHECK(energy - reaction field energy - and numerical accuracy)
float E_water = fdpb->getEnergy();
float E_RF_water = fdpb->getReactionFieldEnergy();
fdpb->options.setReal(FDPB::Option::SOLVENT_DC, 1.0);
fdpb->setup(*system);
fdpb->solve();
float E_vacuum = fdpb->getEnergy();
float E_RF_vacuum = fdpb->getReactionFieldEnergy();
PRECISION(1.0)
TEST_REAL_EQUAL(E_water - E_vacuum, -357.68)
PRECISION(0.005)
TEST_REAL_EQUAL(E_RF_water, -342.897)
TEST_REAL_EQUAL(E_RF_vacuum, 0.0)
delete fdpb;
RESULT
delete system;
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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