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Last change
on this file since 4e4940 was 4e4940, checked in by Frederik Heber <heber@…>, 16 years ago |
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We are one step further in fixing the convex hull: There are two functions of Saskia Metzler missing, but then we may proceed with testing whether the simple correction scheme of the convex envelope works, but one thing: Right now we cannot associate a Tesselation to its molecule as the snake bites it's one tail. Hence, the next commit will consist of fixing this bad-OOP issue.
- Makefile.am: Just some alphabetical resorting.
- atom::atom() new copy constructor
- builder.cpp: some output for cluster volume, molecule::AddCopyAtom() uses new copy constructor
- FillBoxWithMolecule() - new function to fill the remainder of the simulation box with some given filler molecules. Makes explicit use of the tesselated surfaces
- find_convex_border() - InsertStraddlingPoints() and CorrectConcaveBaselines() is called to correct for atoms outside the envelope and caused-by concave points
- Tesselation::InsertStraddlingPoints() enlarges the envelope for all atoms found outside, Tesselation::CorrectConcaveBaselines() corrects all found baselines if the adjacent triangles are concave by flipping.
- boundary.cpp: Lots of helper routines for stuff further below:
- The following routines are needed to check whether point is in- or outside:
- FIX: Tesselation::AddPoint() - newly created BoundaryPoint is removed if already present.
Problem: We want to associate a Tesselation class with each molecule class. However, so far we have to know about atoms and bond and molecules inside the Tesselation. We have to remove this dependency and create some intermediate class which enables/encapsulates the access to Vectors, e.g. hidden inside the atom class. This is also good OOP! The Tesselation also only needs a set of Vectors, not more!
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Property mode
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File size:
912 bytes
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| 1 | SOURCE = atom.cpp bond.cpp boundary.cpp builder.cpp config.cpp element.cpp ellipsoid.cpp helpers.cpp linkedcell.cpp moleculelist.cpp molecules.cpp parser.cpp periodentafel.cpp vector.cpp verbose.cpp
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| 2 | HEADER = boundary.hpp defs.hpp ellipsoid.hpp helpers.hpp linkedcell.hpp molecules.hpp parser.hpp periodentafel.hpp stackclass.hpp vector.hpp
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| 4 | bin_PROGRAMS = molecuilder joiner analyzer
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| 5 | molecuilderdir = ${bindir}
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| 6 | molecuilder_DATA = elements.db valence.db orbitals.db Hbonddistance.db Hbondangle.db
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| 7 | molecuilder_SOURCES = ${SOURCE} ${HEADER}
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| 8 | joiner_SOURCES = joiner.cpp datacreator.cpp element.cpp helpers.cpp periodentafel.cpp parser.cpp verbose.cpp datacreator.hpp helpers.hpp parser.hpp periodentafel.hpp
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| 9 | analyzer_SOURCES = analyzer.cpp datacreator.cpp element.cpp helpers.cpp periodentafel.cpp parser.cpp verbose.cpp helpers.hpp periodentafel.hpp parser.hpp datacreator.hpp
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| 12 | EXTRA_DIST = ${molecuilder_DATA}
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