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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
///////////////////////////
#include <BALL/MOLMEC/COMMON/gradient.h>
#include <BALL/KERNEL/system.h>
#include <BALL/MOLMEC/COMMON/atomVector.h>
///////////////////////////
START_TEST(Gradient)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
Gradient* g_ptr;
CHECK(Gradient::Gradient())
g_ptr = new Gradient();
TEST_NOT_EQUAL(g_ptr, 0)
RESULT
CHECK(Gradient::isValid() const )
TEST_EQUAL(g_ptr->isValid(), false)
RESULT
CHECK(Gradient::~Gradient())
delete g_ptr;
RESULT
Atom* a1 = new Atom;
Atom* a2 = new Atom;
System s;
Molecule m;
s.insert(m);
m.insert(*a1);
m.insert(*a2);
a1->setForce(Vector3(1.0e-10, 1.0e-10, 1.0e-10));
a2->setForce(Vector3(-1.0e-10, -1.0e-10, -1.0e-10));
AtomVector atom_vector(s);
const double factor = Constants::NA * 1e-23;
CHECK(Gradient::size())
Gradient grad;
TEST_EQUAL(grad.size(), 0)
RESULT
CHECK(Gradient::Gradient(const AtomVector& atoms))
Gradient grad(atom_vector);
PRECISION(1e-4)
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad.inv_norm, 1.0 / grad.norm)
TEST_REAL_EQUAL(grad.rms, factor)
TEST_EQUAL(grad.isValid(), true)
RESULT
CHECK(Gradient::Gradient(const Gradient& gradient))
Gradient grad(atom_vector);
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad.inv_norm, 1.0 / grad.norm)
TEST_REAL_EQUAL(grad.rms, factor)
TEST_EQUAL(grad.isValid(), true)
Gradient grad_copy(grad);
TEST_EQUAL(grad_copy.size(), 2)
TEST_REAL_EQUAL(grad_copy.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad_copy.inv_norm, 1.0 / grad_copy.norm)
TEST_REAL_EQUAL(grad_copy.rms, factor)
TEST_EQUAL(grad_copy.isValid(), true)
RESULT
CHECK(Gradient::Gradient& operator = (const Gradient& rhs))
Gradient grad(atom_vector);
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad.inv_norm, 1.0 / grad.norm)
TEST_REAL_EQUAL(grad.rms, factor)
TEST_EQUAL(grad.isValid(), true)
Gradient grad_copy;
grad_copy = grad;
TEST_EQUAL(grad_copy.size(), 2)
TEST_REAL_EQUAL(grad_copy.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad_copy.inv_norm, 1.0 / grad_copy.norm)
TEST_REAL_EQUAL(grad_copy.rms, factor)
TEST_EQUAL(grad_copy.isValid(), true)
RESULT
CHECK(Gradient::Gradient& operator = (const AtomVector& rhs))
Gradient grad;
grad = atom_vector;
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad.inv_norm, 1.0 / grad.norm)
TEST_REAL_EQUAL(grad.rms, factor)
TEST_EQUAL(grad.isValid(), true)
RESULT
CHECK(Gradient::set(const Gradient& gradient))
Gradient grad(atom_vector);
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad.inv_norm, 1.0 / grad.norm)
TEST_REAL_EQUAL(grad.rms, factor)
TEST_EQUAL(grad.isValid(), true)
Gradient grad_copy;
grad_copy.set(grad);
TEST_EQUAL(grad_copy.size(), 2)
TEST_REAL_EQUAL(grad_copy.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad_copy.inv_norm, 1.0 / grad_copy.norm)
TEST_REAL_EQUAL(grad_copy.rms, factor)
TEST_EQUAL(grad_copy.isValid(), true)
RESULT
CHECK(Gradient::set(const AtomVector& atoms))
Gradient grad;
grad.set(atom_vector);
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad.inv_norm, 1.0 / grad.norm)
TEST_REAL_EQUAL(grad.rms, factor)
TEST_EQUAL(grad.isValid(), true)
RESULT
CHECK(Gradient::operator [] (int) const)
PRECISION(1e-6)
Gradient grad(atom_vector);
Vector3 force = grad[0] - (atom_vector[0]->getForce() * Constants::NA / -1.0e13);
TEST_REAL_EQUAL(force.getLength(), 0.0)
force = grad[1] - (atom_vector[1]->getForce() * Constants::NA / -1.0e13);
TEST_REAL_EQUAL(force.getLength(), 0.0)
RESULT
CHECK(Gradient::negate())
PRECISION(1e-4)
Gradient grad;
grad.set(atom_vector);
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad.inv_norm, 1.0 / grad.norm)
TEST_REAL_EQUAL(grad.rms, factor)
TEST_EQUAL(grad.isValid(), true)
Vector3 force = atom_vector[0]->getForce() * Constants::NA / -1.0e13 - grad[0];
TEST_REAL_EQUAL(force.getLength(), 0.0)
force = atom_vector[1]->getForce() * Constants::NA / -1.0e13 - grad[1];
TEST_REAL_EQUAL(force.getLength(), 0.0)
grad.negate();
force = atom_vector[0]->getForce() * Constants::NA / -1.0e13 + grad[0];
TEST_REAL_EQUAL(force.getLength(), 0.0)
force = atom_vector[1]->getForce() * Constants::NA / -1.0e13 + grad[1];
TEST_REAL_EQUAL(force.getLength(), 0.0)
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad.inv_norm, 1.0 / grad.norm)
TEST_REAL_EQUAL(grad.rms, factor)
TEST_EQUAL(grad.isValid(), true)
RESULT
CHECK(Gradient::normalize())
Gradient grad;
grad.set(atom_vector);
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, sqrt(6.0) * factor)
TEST_REAL_EQUAL(grad.inv_norm, 1.0 / grad.norm)
TEST_REAL_EQUAL(grad.rms, factor)
TEST_EQUAL(grad.isValid(), true)
grad.normalize();
TEST_EQUAL(grad.size(), 2)
TEST_REAL_EQUAL(grad.norm, 1.0)
TEST_REAL_EQUAL(grad.inv_norm, 1.0)
TEST_EQUAL(grad.isValid(), true)
RESULT
CHECK(Gradient::invalidate())
Gradient grad(atom_vector);
TEST_EQUAL(grad.isValid(), true)
grad.invalidate();
TEST_EQUAL(grad.isValid(), false)
RESULT
CHECK(Gradient::operator * (const Gradient& rhs) const)
Gradient g1(atom_vector);
Gradient g2(atom_vector);
g2.negate();
PRECISION(1e-3)
TEST_REAL_EQUAL(g1 * g2, -6.0 * factor * factor)
PRECISION(1e-5)
g1.normalize();
g2.normalize();
TEST_REAL_EQUAL(g1 * g2, -1.0)
TEST_REAL_EQUAL(g2 * g1, -1.0)
RESULT
CHECK(begin()/end())
Gradient grad(atom_vector);
Gradient::Iterator it;
it = grad.begin();
TEST_EQUAL(*it, grad[0])
it++;
TEST_EQUAL(*it, grad[1])
it++;
bool comparison = (it == grad.end());
TEST_EQUAL(comparison, true)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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