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Last change on this file since b70721 was b70721, checked in by Frederik Heber <heber@…>, 15 years ago

New class BondGraph.

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.

Property mode set to 100644

File size: 2.2 KB

Line
1	INCLUDES = -I$(top_srcdir)/src
2
3	AM_LDFLAGS = $(CPPUNIT_LIBS) -ldl
4	AM_CXXFLAGS = $(CPPUNIT_CFLAGS)
5
6	TESTS = ActOnAllUnitTest AnalysisCorrelationToPointUnitTest AnalysisCorrelationToSurfaceUnitTest AnalysisPairCorrelationUnitTest BondGraphUnitTest ListOfBondsUnitTest MemoryUsageObserverUnitTest MemoryAllocatorUnitTest StackClassUnitTest VectorUnitTest
7	check_PROGRAMS = $(TESTS)
8	noinst_PROGRAMS = $(TESTS)
9
10	ActOnAllUnitTest_SOURCES = ../test/ActOnAllTest.hpp ActOnAllUnitTest.cpp ActOnAllUnitTest.hpp memoryallocator.hpp
11	ActOnAllUnitTest_LDADD = ../libmolecuilder.a
12
13	AnalysisCorrelationToPointUnitTest_SOURCES = analysis_correlation.hpp AnalysisCorrelationToPointUnitTest.cpp AnalysisCorrelationToPointUnitTest.hpp
14	AnalysisCorrelationToPointUnitTest_LDADD = ../libmolecuilder.a
15
16	AnalysisCorrelationToSurfaceUnitTest_SOURCES = analysis_correlation.hpp AnalysisCorrelationToSurfaceUnitTest.cpp AnalysisCorrelationToSurfaceUnitTest.hpp
17	AnalysisCorrelationToSurfaceUnitTest_LDADD = ../libmolecuilder.a
18
19	AnalysisPairCorrelationUnitTest_SOURCES = analysis_correlation.hpp AnalysisPairCorrelationUnitTest.cpp AnalysisPairCorrelationUnitTest.hpp
20	AnalysisPairCorrelationUnitTest_LDADD = ../libmolecuilder.a
21
22	BondGraphUnitTest_SOURCES = bondgraphunittest.cpp bondgraphunittest.hpp
23	BondGraphUnitTest_LDADD = ../libmolecuilder.a
24
25	ListOfBondsUnitTest_SOURCES = listofbondsunittest.cpp listofbondsunittest.hpp
26	ListOfBondsUnitTest_LDADD = ../libmolecuilder.a
27
28	MemoryAllocatorUnitTest_SOURCES = defs.hpp helpers.hpp memoryallocatorunittest.cpp memoryallocatorunittest.hpp memoryallocator.hpp memoryusageobserver.hpp verbose.hpp
29	MemoryAllocatorUnitTest_LDADD = ../libmolecuilder.a
30
31	MemoryUsageObserverUnitTest_SOURCES = defs.hpp helpers.hpp memoryusageobserverunittest.cpp memoryusageobserverunittest.hpp memoryusageobserver.hpp verbose.hpp
32	MemoryUsageObserverUnitTest_LDADD = ../libmolecuilder.a
33
34	StackClassUnitTest_SOURCES = stackclass.hpp stackclassunittest.cpp stackclassunittest.hpp
35	StackClassUnitTest_LDADD = ../libmolecuilder.a
36
37	VectorUnitTest_SOURCES = defs.hpp helpers.hpp leastsquaremin.hpp memoryallocator.hpp memoryusageobserver.hpp vectorunittest.cpp vectorunittest.hpp vector.hpp verbose.hpp
38	VectorUnitTest_LDADD = ../libmolecuilder.a
39
40
41	#AUTOMAKE_OPTIONS = parallel-tests

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