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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/STRUCTURE/atomBijection.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/FORMAT/HINFile.h>
///////////////////////////
using namespace BALL;
String dumpBijection(AtomBijection& ab)
{
String s;
AtomBijection::iterator it(ab.begin());
for (; it != ab.end(); ++it)
{
s += " - " + it->first->getFullName() + " - " + it->second->getFullName() + "\n";
}
return s;
}
START_TEST(AtomBijection)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
PRECISION(0.001)
AtomBijection* ab_ptr = 0;
CHECK(AtomBijection())
ab_ptr = new AtomBijection;
TEST_NOT_EQUAL(ab_ptr, 0)
RESULT
CHECK(~AtomBijection())
delete ab_ptr;
RESULT
CHECK(double calculateRMSD() const)
Atom a1;
Atom a2;
a2.setPosition(Vector3(0.0, 0.0, 0.0));
a1.setPosition(Vector3(1.0, 0.0, 0.0));
AtomBijection ab;
double rmsd = ab.calculateRMSD();
TEST_EQUAL(ab.size(), 0)
TEST_EQUAL(rmsd, 0.0)
ab.push_back(AtomBijection::AtomPair(&a1, &a2));
TEST_EQUAL(ab.size(), 1)
rmsd = ab.calculateRMSD();
TEST_EQUAL(rmsd, 1.0);
a1.setPosition(Vector3(1.0, 0.0, 0.0));
rmsd = ab.calculateRMSD();
TEST_EQUAL(rmsd, 1.0);
a1.setPosition(Vector3(0.0, 2.0, 0.0));
rmsd = ab.calculateRMSD();
TEST_EQUAL(rmsd, 2.0);
a1.setPosition(Vector3(1.0, 1.0, 1.0));
rmsd = ab.calculateRMSD();
TEST_REAL_EQUAL(rmsd, sqrt((float)3.));
RESULT
Molecule benzene;
HINFile f(BALL_TEST_DATA_PATH(benzene.hin));
f >> benzene;
f.close();
Molecule pyrrole;
f.open(BALL_TEST_DATA_PATH(pyrrole.hin));
f >> pyrrole;
f.close();
Molecule indole;
f.open(BALL_TEST_DATA_PATH(indole.hin));
f >> indole;
f.close();
CHECK(AtomBijection(AtomContainer& A, AtomContainer& B))
AtomBijection ab(indole, benzene);
STATUS("Bijection: \n" << dumpBijection(ab))
TEST_EQUAL(ab.size(), 12)
double rmsd = ab.calculateRMSD();
TEST_REAL_EQUAL(rmsd, 14.3947)
RESULT
CHECK(AtomBijection(AtomContainer& A, AtomContainer& B, bool limit_to_selection))
AtomIterator at = benzene.beginAtom();
at->select();
(++at)->select();
(++at)->select();
(++at)->select();
//((benzene.beginAtom())++)->select();
AtomBijection ab(indole, benzene, true);
STATUS("Bijection: \n" << dumpBijection(ab))
TEST_EQUAL(ab.size(), 4)
double rmsd = ab.calculateRMSD();
TEST_REAL_EQUAL(rmsd, 14.3404)
(++at)->select();
(++at)->select();
RESULT
CHECK(Size assignBackboneAtoms(AtomContainer& A, AtomContainer& B))
// ???
RESULT
CHECK(Size assignByName(AtomContainer& A, AtomContainer& B))
AtomBijection ab;
ab.assignByName(indole, benzene);
STATUS("Bijection: \n" << dumpBijection(ab))
TEST_EQUAL(ab.size(), 12)
double rmsd = ab.calculateRMSD();
TEST_REAL_EQUAL(rmsd, 14.3947)
RESULT
CHECK(Size assignByName(AtomContainer& A, AtomContainer& B, bool limit_to_selection))
AtomBijection ab;
ab.assignByName(indole, benzene, true);
STATUS("Bijection: \n" << dumpBijection(ab))
TEST_EQUAL(ab.size(), 6)
double rmsd = ab.calculateRMSD();
TEST_REAL_EQUAL(rmsd, 14.3332)
RESULT
CHECK(Size assignCAlphaAtoms(AtomContainer& A, AtomContainer& B))
// ???
RESULT
CHECK(Size assignTrivial(AtomContainer& A, AtomContainer& B))
AtomBijection ab;
ab.assignTrivial(indole, benzene);
STATUS("Bijection: \n" << dumpBijection(ab))
TEST_EQUAL(ab.size(), 12)
double rmsd = ab.calculateRMSD();
TEST_REAL_EQUAL(rmsd, 14.1103)
RESULT
CHECK (Size assignAtomsByProperty(AtomContainer& A, AtomContainer& B))
AtomIterator at = benzene.beginAtom();
at->setProperty("ATOMBIJECTION_RMSD_SELECTION", true);
(++at)->setProperty("ATOMBIJECTION_RMSD_SELECTION", true);
(++at)->setProperty("ATOMBIJECTION_RMSD_SELECTION", true);
(++at)->setProperty("ATOMBIJECTION_RMSD_SELECTION", true);
AtomBijection ab;
ab.assignAtomsByProperty(indole, benzene);
STATUS("Bijection: \n" << dumpBijection(ab))
TEST_EQUAL(ab.size(), 4)
double rmsd = ab.calculateRMSD();
TEST_REAL_EQUAL(rmsd, 14.3404)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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