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bondgraphunittest.hpp@ 08b88b

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Last change on this file since 08b88b was 5f697c, checked in by Frederik Heber <heber@…>, 16 years ago

BondGraph parses a file containing bond lengths and basically has a member function which gives lower and upper bounds on when two atoms are bonded and when not.
- BondGraph::LoadBondLengthTable() - basically uses MatrixContainer::ParseMatrix()
- BondGraph::ConstructBondGraph() - uses molecule::CreateAdjacency() but with different bounds-function.
- BondGraph::GetBondLength() - returns entry from parsed bond length matrix
- BondGraph::CovalentMinMaxDistance() - bounds function using covalent radii of involved elements
- BondGraph::BondLengthMatrixMinMaxDistance() - bounds function which uses the parsed bond length matrix
Unit test written for BondGraph.
molecule::CreateAdjacencyList() - rewritten, takes now a bounds BondGraph member function, if NULL is given, creates its own BondGraph and uses standard covalent bounds function (which does not need any scanning).
new function BondedParticle::IsBondedTo() which checks whether given BondedPasrticle is contained in ListOfBonds.
builder.cpp: calls to molecule::CreateAdjacencyList() adapted to new syntax.

File size: 893 bytes

Line
1	/*
2	* bondgraphunittest.hpp
3	*
4	* Created on: Oct 29, 2009
5	* Author: heber
6	*/
7
8	#ifndef BONDGRAPHUNITTEST_HPP_
9	#define BONDGRAPHUNITTEST_HPP_
10
11	#include <cppunit/extensions/HelperMacros.h>
12
13	#include "bondgraph.hpp"
14
15	class element;
16	class molecule;
17	class periodentafel;
18
19	/******************************************** Test classes ************************************/
20
21	class BondGraphTest : public CppUnit::TestFixture
22	{
23	CPPUNIT_TEST_SUITE( BondGraphTest) ;
24	CPPUNIT_TEST ( LoadTableTest );
25	CPPUNIT_TEST ( ConstructGraphTest );
26	CPPUNIT_TEST_SUITE_END();
27
28	public:
29	void setUp();
30	void tearDown();
31	void LoadTableTest();
32	void ConstructGraphTest();
33
34	private:
35
36	molecule *TestMolecule;
37	element *hydrogen;
38	element *carbon;
39	periodentafel *tafel;
40
41	BondGraph *BG;
42	string *filename;
43	};
44
45	#endif /* BONDGRAPHUNITTEST_HPP_ */

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