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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/STRUCTURE/simpleMolecularGraph.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/KERNEL/system.h>
///////////////////////////
START_TEST(SimpleMolecularGraph)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
SimpleMolecularGraph* ptr = 0;
CHECK(SimpleMolecularGraph::SimpleMolecularGraph())
ptr = new SimpleMolecularGraph();
TEST_NOT_EQUAL(ptr, 0)
RESULT
CHECK(SimpleMolecularGraph::~SimpleMolecularGraph())
delete ptr;
RESULT
Molecule M;
CHECK(test molecule)
System S;
HINFile f(BALL_TEST_DATA_PATH(AlaGlySer.hin));
f >> S;
f.close();
TEST_EQUAL(S.countAtoms(), 31)
ABORT_IF(S.countMolecules() != 1)
M = *S.beginMolecule();
TEST_EQUAL(M.countAtoms(), 31)
RESULT
CHECK(SimpleMolecularGraph::getNumberOfNodes() const)
SimpleMolecularGraph mg;
TEST_EQUAL(mg.getNumberOfNodes(), 0)
RESULT
CHECK(SimpleMolecularGraph::getNumberOfEdges() const)
SimpleMolecularGraph mg;
TEST_EQUAL(mg.getNumberOfEdges(), 0)
RESULT
CHECK(SimpleMolecularGraph::SimpleMolecularGraph(const Molecule& molecule))
SimpleMolecularGraph mg(M);
TEST_EQUAL(mg.getNumberOfNodes(), 31)
TEST_EQUAL(mg.getNumberOfEdges(), 30)
RESULT
CHECK(SimpleMolecularGraph::newNode(const Atom& atom))
SimpleMolecularGraph mg;
Atom a1;
Atom a2;
mg.newNode(a1);
TEST_EQUAL(mg.getNumberOfNodes(), 1)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
mg.newNode(a1);
TEST_EQUAL(mg.getNumberOfNodes(), 1)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
mg.newNode(a2);
TEST_EQUAL(mg.getNumberOfNodes(), 2)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
RESULT
CHECK(SimpleMolecularGraph::newEdge(const Bond& atom))
SimpleMolecularGraph mg;
Atom a1;
Atom a2;
Atom a3;
Bond& bond1 = *a1.createBond(a2);
Bond& bond2 = *a1.createBond(a3);
mg.newNode(a1);
mg.newNode(a2);
mg.newNode(a3);
mg.newEdge(bond1);
TEST_EQUAL(mg.getNumberOfNodes(), 3)
TEST_EQUAL(mg.getNumberOfEdges(), 1)
mg.newEdge(bond1);
TEST_EQUAL(mg.getNumberOfNodes(), 3)
TEST_EQUAL(mg.getNumberOfEdges(), 1)
mg.newEdge(bond2);
TEST_EQUAL(mg.getNumberOfNodes(), 3)
TEST_EQUAL(mg.getNumberOfEdges(), 2)
RESULT
CHECK(SimpleMolecularGraph::deleteNode(const Atom& atom))
SimpleMolecularGraph mg;
Atom a1;
Atom a2;
TEST_EQUAL(mg.getNumberOfNodes(), 0)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
mg.newNode(a1);
TEST_EQUAL(mg.getNumberOfNodes(), 1)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
mg.newNode(a2);
TEST_EQUAL(mg.getNumberOfNodes(), 2)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
mg.deleteNode(a1);
TEST_EQUAL(mg.getNumberOfNodes(), 1)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
mg.deleteNode(a1);
TEST_EQUAL(mg.getNumberOfNodes(), 1)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
mg.deleteNode(a2);
TEST_EQUAL(mg.getNumberOfNodes(), 0)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
mg.deleteNode(a2);
TEST_EQUAL(mg.getNumberOfNodes(), 0)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
RESULT
CHECK(SimpleMolecularGraph::deleteEdge(const Bond& atom))
SimpleMolecularGraph mg;
Atom a1;
Atom a2;
Atom a3;
Bond& bond1 = *a1.createBond(a2);
Bond& bond2 = *a1.createBond(a3);
mg.newNode(a1);
mg.newNode(a2);
mg.newNode(a3);
mg.newEdge(bond1);
mg.newEdge(bond2);
TEST_EQUAL(mg.getNumberOfNodes(), 3)
TEST_EQUAL(mg.getNumberOfEdges(), 2)
mg.deleteEdge(bond2);
TEST_EQUAL(mg.getNumberOfNodes(), 3)
TEST_EQUAL(mg.getNumberOfEdges(), 1)
mg.deleteEdge(bond2);
TEST_EQUAL(mg.getNumberOfNodes(), 3)
TEST_EQUAL(mg.getNumberOfEdges(), 1)
mg.deleteEdge(bond1);
TEST_EQUAL(mg.getNumberOfNodes(), 3)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
mg.deleteEdge(bond1);
TEST_EQUAL(mg.getNumberOfNodes(), 3)
TEST_EQUAL(mg.getNumberOfEdges(), 0)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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