Esempi in C++ (Cpp) per AtomIterator::getForce

Esempio n. 1

File: IMGDock.C Progetto: HeyJJ/ball

	void IMGDock::storeForces()
	{
		int i = 0;
		for (AtomIterator it = ligand_->beginAtom(); !it.isEnd(); it++)
		{
			old_forces_[i] = it->getForce();
			i++;
		}
	}

Esempio n. 2

File: MMFF94_test.C Progetto: HeyJJ/ball

// optimal values and old values comared:
CHECK(test 1.1: Stretches)
	HINFile f(BALL_TEST_DATA_PATH(MMFF94_test1.hin));	
	System s;
	f >> s;
	f.close();
	TEST_EQUAL(s.countAtoms(), 2)

	mmff.setup(s);
	mmff.updateEnergy();
	sb.updateStretchForces();

	PRECISION(1e-11)
	// atoms in optimal distance -> forces should be (almost) zero
	AtomIterator it = s.beginAtom();
	TEST_REAL_EQUAL(it->getForce().getDistance(Vector3(0.)), 0)
	it->setForce(Vector3(0.));
	it++;
	TEST_REAL_EQUAL(it->getForce().getDistance(Vector3(0.)), 0)
	it->setForce(Vector3(0.));

	// move atom by 0.5 to far away
	it->setPosition(Vector3(2.646,0,0));
	mmff.updateEnergy();
	sb.updateStretchForces();

	it = s.beginAtom();
	TEST_REAL_EQUAL(it->getForce().getDistance(Vector3(406.1635825 * FORCES_FACTOR, 0, 0)), 0)
	it++;
	TEST_REAL_EQUAL(it->getForce().getDistance(-Vector3(406.1635825 * FORCES_FACTOR, 0, 0)), 0)
RESULT