source: src/unittests/CountBondsUnitTest.hpp@ dfe8ef

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Last change on this file since dfe8ef was dfe8ef, checked in by Frederik Heber <heber@…>, 15 years ago

BUGFIX: CountHydrogenBridgeBonds() was half-broken, CountBondsOfThree() double-counted.

  • CountBondsOfThree() was counting O-H molecules as having a H-O-H and also a O-H-O triple bond because of a missing break.
  • CountHydrogenBridgeBonds() was broken in several places:
    • Checking for Hydrogen on the other oxygen atom is not part of the criteria by Marry, Rotenberg and Turq.
    • HydrogenFlag could have been set by previous atom making next hydrogen also a h-bridge bond.

Found thanks to newly implemented unit test CountBondsUnitTest.

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 1.0 KB
Line 
1/*
2 * CountBondsUnitTest.hpp
3 *
4 * Created on: Mar 30, 2010
5 * Author: heber
6 */
7
8#ifndef COUNTBONDSUNITTEST_HPP_
9#define COUNTBONDSUNITTEST_HPP_
10
11#include <cppunit/extensions/HelperMacros.h>
12
13
14class BondGraph;
15class element;
16class molecule;
17class periodentafel;
18
19/********************************************** Test classes **************************************/
20
21class CountBondsTest : public CppUnit::TestFixture
22{
23 CPPUNIT_TEST_SUITE( CountBondsTest) ;
24 CPPUNIT_TEST ( BondsOfTwoTest );
25 CPPUNIT_TEST ( BondsOfThreeTest );
26 CPPUNIT_TEST ( HydrogenBridgeBondsTest );
27 CPPUNIT_TEST_SUITE_END();
28
29public:
30 void setUp();
31 void tearDown();
32 void BondsOfTwoTest();
33 void BondsOfThreeTest();
34 void HydrogenBridgeBondsTest();
35
36private:
37
38 MoleculeListClass *molecules;
39 molecule *TestMolecule1;
40 molecule *TestMolecule2;
41 element *hydrogen;
42 element *oxygen;
43 periodentafel *tafel;
44
45 BondGraph *BG;
46 string *filename;
47};
48
49
50#endif /* COUNTBONDSUNITTEST_HPP_ */
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