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Last change
on this file since 768125 was 32526c, checked in by Frederik Heber <heber@…>, 15 years ago |
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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@…>
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File size:
1.0 KB
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| [32526c] | 1 | /*
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| 2 | * CountBondsUnitTest.hpp
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| 3 | *
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| 4 | * Created on: Mar 30, 2010
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef COUNTBONDSUNITTEST_HPP_
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| 9 | #define COUNTBONDSUNITTEST_HPP_
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| 10 |
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| 11 | #include <cppunit/extensions/HelperMacros.h>
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| 12 |
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| 13 |
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| 14 | class BondGraph;
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| 15 | class element;
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| 16 | class molecule;
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| 17 | class periodentafel;
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| 18 |
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| 19 | /********************************************** Test classes **************************************/
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| 20 |
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| 21 | class CountBondsTest : public CppUnit::TestFixture
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| 22 | {
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| 23 | CPPUNIT_TEST_SUITE( CountBondsTest) ;
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| 24 | CPPUNIT_TEST ( BondsOfTwoTest );
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| 25 | CPPUNIT_TEST ( BondsOfThreeTest );
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| 26 | CPPUNIT_TEST ( HydrogenBridgeBondsTest );
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| 27 | CPPUNIT_TEST_SUITE_END();
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| 28 |
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| 29 | public:
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| 30 | void setUp();
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| 31 | void tearDown();
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| 32 | void BondsOfTwoTest();
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| 33 | void BondsOfThreeTest();
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| 34 | void HydrogenBridgeBondsTest();
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| 35 |
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| 36 | private:
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| 37 |
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| 38 | MoleculeListClass *molecules;
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| 39 | molecule *TestMolecule1;
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| 40 | molecule *TestMolecule2;
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| 41 | element *hydrogen;
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| 42 | element *oxygen;
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| 43 | periodentafel *tafel;
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| 44 |
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| 45 | BondGraph *BG;
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| 46 | string *filename;
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| 47 | };
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| 48 |
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| 49 |
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| 50 | #endif /* COUNTBONDSUNITTEST_HPP_ */
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