Fix_FitPartialCharges
      
      
      
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| 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 config.h | 
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| 12 | #ifdef HAVE_CONFIG_H | 
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| 13 | #include <config.h> | 
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| 14 | #endif | 
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| 15 |  | 
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| 16 |  | 
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| 17 | #include <cppunit/extensions/HelperMacros.h> | 
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| 18 |  | 
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| 19 | #include <vector> | 
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| 20 |  | 
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| 21 | class BondGraph; | 
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| 22 | class element; | 
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| 23 | class molecule; | 
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| 24 | class periodentafel; | 
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| 25 |  | 
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| 26 | /********************************************** Test classes **************************************/ | 
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| 27 |  | 
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| 28 | class CountBondsTest : public CppUnit::TestFixture | 
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| 29 | { | 
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| 30 | CPPUNIT_TEST_SUITE( CountBondsTest) ; | 
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| 31 | CPPUNIT_TEST ( BondsOfTwoTest ); | 
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| 32 | CPPUNIT_TEST ( BondsOfThreeTest ); | 
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| 33 | CPPUNIT_TEST ( HydrogenBridgeBondsTest ); | 
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| 34 | CPPUNIT_TEST_SUITE_END(); | 
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| 35 |  | 
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| 36 | public: | 
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| 37 | void setUp(); | 
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| 38 | void tearDown(); | 
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| 39 | void BondsOfTwoTest(); | 
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| 40 | void BondsOfThreeTest(); | 
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| 41 | void HydrogenBridgeBondsTest(); | 
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| 42 |  | 
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| 43 | private: | 
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| 44 |  | 
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| 45 | std::vector<molecule *> molecules; | 
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| 46 | molecule *TestMolecule1; | 
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| 47 | molecule *TestMolecule2; | 
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| 48 | const element *hydrogen; | 
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| 49 | const element *oxygen; | 
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| 50 |  | 
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| 51 | BondGraph *BG; | 
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| 52 | string *filename; | 
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| 53 | }; | 
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| 54 |  | 
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| 55 |  | 
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| 56 | #endif /* COUNTBONDSUNITTEST_HPP_ */ | 
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