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Last change
on this file since c1b76e was 5f697c, checked in by Frederik Heber <heber@…>, 16 years ago |
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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.
- 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.
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Property mode
set to
100644
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File size:
2.0 KB
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| Rev | Line | |
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| [2e2a70] | 1 | ATOMSOURCE = atom.cpp atom_atominfo.cpp atom_bondedparticle.cpp atom_bondedparticleinfo.cpp atom_graphnode.cpp atom_graphnodeinfo.cpp atom_particleinfo.cpp atom_trajectoryparticle.cpp atom_trajectoryparticleinfo.cpp
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| 2 | ATOMHEADER = atom.hpp atom_atominfo.hpp atom_bondedparticle.hpp atom_bondedparticleinfo.hpp atom_graphnode.hpp atom_graphnodeinfo.hpp atom_particleinfo.hpp atom_trajectoryparticle.hpp atom_trajectoryparticleinfo.hpp
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| 3 |
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| [5f697c] | 4 | SOURCE = analysis_correlation.cpp ${ATOMSOURCE} bond.cpp bondgraph.cpp boundary.cpp config.cpp element.cpp ellipsoid.cpp graph.cpp helpers.cpp leastsquaremin.cpp linkedcell.cpp memoryusageobserver.cpp moleculelist.cpp molecule.cpp molecule_dynamics.cpp molecule_fragmentation.cpp molecule_geometry.cpp molecule_graph.cpp molecule_pointcloud.cpp parser.cpp periodentafel.cpp tesselation.cpp tesselationhelpers.cpp vector.cpp verbose.cpp
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| 5 | HEADER = analysis_correlation.hpp ${ATOMHEADER} bond.hpp bondgraph.hpp boundary.hpp config.hpp defs.hpp element.hpp ellipsoid.hpp graph.hpp helpers.hpp leastsquaremin.hpp linkedcell.hpp lists.hpp memoryallocator.hpp memoryusageobserver.hpp molecule.hpp molecule_template.hpp parser.hpp periodentafel.hpp stackclass.hpp tesselation.hpp tesselationhelpers.hpp vector.hpp verbose.hpp
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| [6c09a4] | 6 |
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| [9c32a1] | 7 | BOOST_LIB = $(BOOST_LDFLAGS) $(BOOST_MPL_LIB)
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| [afbb6c0] | 8 | INCLUDES = -I$(top_srcdir)/src/unittests
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| [6c09a4] | 9 |
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| [afbb6c0] | 10 | noinst_LIBRARIES = libmolecuilder.a
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| [6c09a4] | 11 | bin_PROGRAMS = molecuilder joiner analyzer
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| [a0bcf1] | 12 | molecuilderdir = ${bindir}
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| [afbb6c0] | 13 | libmolecuilder_a_SOURCES = ${SOURCE} ${HEADER}
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| [e08f45] | 14 | molecuilder_DATA = elements.db valence.db orbitals.db Hbonddistance.db Hbondangle.db
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| [9c32a1] | 15 | molecuilder_LDFLAGS = $(BOOST_LIB)
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| [afbb6c0] | 16 | molecuilder_SOURCES = builder.cpp
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| 17 | molecuilder_LDADD = libmolecuilder.a
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| 18 | joiner_SOURCES = joiner.cpp datacreator.cpp parser.cpp datacreator.hpp helpers.hpp parser.hpp periodentafel.hpp
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| 19 | joiner_LDADD = libmolecuilder.a
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| 20 | analyzer_SOURCES = analyzer.cpp datacreator.cpp parser.cpp helpers.hpp periodentafel.hpp parser.hpp datacreator.hpp
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| 21 | analyzer_LDADD = libmolecuilder.a
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| [a0bcf1] | 22 |
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| [e71890] | 23 | #EXTRA_DIST = ${molecuilder_DATA}
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