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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
///////////////////////////
#include <BALL/STRUCTURE/analyticalSES.h>
#include <BALL/KERNEL/fragment.h>
///////////////////////////
START_TEST(AnalyticalSES)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
CHECK(calculateSESArea(const AtomContainer& fragment, float probe_radius))
Fragment f;
Atom a1, a2;
a1.setRadius(1.0);
a2.setRadius(1.0);
a2.setPosition(Vector3(10.0, 0.0, 0.0));
f.insert(a1);
f.insert(a2);
float area = calculateSESArea(f, 1.5);
PRECISION(0.001)
TEST_REAL_EQUAL(area, 25.13274)
a2.setPosition(Vector3(1.0, 0.0, 0.0));
area = calculateSESArea(f, 1.5);
TEST_REAL_EQUAL(area, 18.722)
RESULT
CHECK(calculateSESAtomAreas(const AtomContainer& fragment, HashMap<Atom*, float>& atom_areas, float probe_radius))
Fragment f;
Atom a1, a2;
a1.setRadius(1.0);
a2.setRadius(1.0);
a2.setPosition(Vector3(10.0, 0.0, 0.0));
f.insert(a1);
f.insert(a2);
HashMap<const Atom*, float> atom_areas;
float area = calculateSESAtomAreas(f, atom_areas, 1.5);
PRECISION(0.001)
TEST_REAL_EQUAL(area, 25.13274)
// verify the contents of the hash map
TEST_EQUAL(atom_areas.size(), 2)
TEST_EQUAL(atom_areas.has(&a1), true)
TEST_EQUAL(atom_areas.has(&a2), true)
// verify the atom surface fractions
TEST_REAL_EQUAL(atom_areas[&a1], 12.56637)
TEST_REAL_EQUAL(atom_areas[&a2], 12.56637)
// second case: overlapping atoms -> adds toroidal surface patches
a2.setPosition(Vector3(1.0, 0.0, 0.0));
area = calculateSESAtomAreas(f, atom_areas, 1.5);
TEST_REAL_EQUAL(area, 18.722)
// verify the contents of the hash map
TEST_EQUAL(atom_areas.size(), 2)
TEST_EQUAL(atom_areas.has(&a1), true)
TEST_EQUAL(atom_areas.has(&a2), true)
// verify the atom surface fractions
TEST_REAL_EQUAL(atom_areas[&a1], 9.361)
TEST_REAL_EQUAL(atom_areas[&a2], 9.361)
// third case: three overlapping atoms -> adds concaver surface patches
// the three atoms form a equilateral triangle
float x = cos(Angle(30, false));
float y = sin(Angle(30, false));
a1.setPosition(Vector3(0.0, 1.0, 0.0));
a2.setPosition(Vector3( x, -y, 0.0));
Atom a3;
a3.setPosition(Vector3(-x, -y, 0.0));
a3.setRadius(1.0);
f.insert(a3);
area = calculateSESAtomAreas(f, atom_areas, 1.5);
TEST_REAL_EQUAL(area, 30.5307)
// verify the contents of the hash map
TEST_EQUAL(atom_areas.size(), 3)
TEST_EQUAL(atom_areas.has(&a1), true)
TEST_EQUAL(atom_areas.has(&a2), true)
TEST_EQUAL(atom_areas.has(&a3), true)
// verify the atom surface fractions
TEST_REAL_EQUAL(atom_areas[&a1], 10.1769)
TEST_REAL_EQUAL(atom_areas[&a2], 10.1769)
TEST_REAL_EQUAL(atom_areas[&a3], 10.1769)
RESULT
CHECK(calculateSESVolume(const AtomContainer& fragment, float probe_radius))
Fragment f;
Atom a1, a2;
a1.setRadius(1.0);
a2.setRadius(1.0);
a2.setPosition(Vector3(10.0, 0.0, 0.0));
f.insert(a1);
f.insert(a2);
float volume = calculateSESVolume(f, 1.5);
PRECISION(0.001)
TEST_REAL_EQUAL(volume, 8.37758)
a2.setPosition(Vector3(1.0, 0.0, 0.0));
volume = calculateSESVolume(f, 1.5);
TEST_REAL_EQUAL(volume, 7.16437)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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