Changes in / [14178b:3b470f]

Files:

• .gitignore (modified) (view diffs)
• ChangeLog (modified) (view diffs)
• Makefile.am (modified) (view diffs)
• configure.ac (modified) (view diffs)
• m4/ac_doxygen.m4 (modified) (view diffs)
• m4/acx_compilerflags.m4 (modified) (view diffs)
• molecuilder/ChangeLog (modified) (view diffs)
• molecuilder/Makefile.am (modified) (view diffs)
• molecuilder/configure.ac (modified) (view diffs)
• molecuilder/doc/Doxyfile (modified) (view diffs)
• molecuilder/doc/Makefile.am (modified) (view diffs)
• molecuilder/m4/ac_doxygen.m4 (modified) (view diffs)
• molecuilder/m4/acx_compilerflags.m4 (modified) (view diffs)
• molecuilder/src/#border.cpp# (added)
• molecuilder/src/#makefile# (added)
• molecuilder/src/#molecules.hpp# (added)
• molecuilder/src/Hbondangle.db (modified) (view diffs)
• molecuilder/src/Hbonddistance.db (modified) (view diffs)
• molecuilder/src/Makefile.am (modified) (view diffs)
• molecuilder/src/ReMapDBondFileFromXYZ.py (added)
• molecuilder/src/TAGS (added)
• molecuilder/src/analyzer.cpp (modified) (view diffs)
• molecuilder/src/atom.cpp (modified) (view diffs)
• molecuilder/src/bond.cpp (modified) (view diffs)
• molecuilder/src/boundary.cpp (modified) (view diffs)
• molecuilder/src/boundary.hpp (modified) (view diffs)
• molecuilder/src/builder.cpp (modified) (view diffs)
• molecuilder/src/config.cpp (modified) (view diffs)
• molecuilder/src/datacreator.cpp (modified) (view diffs)
• molecuilder/src/datacreator.hpp (modified) (view diffs)
• molecuilder/src/defs.hpp (modified) (view diffs)
• molecuilder/src/element.cpp (modified) (view diffs)
• molecuilder/src/elements.db (modified) (view diffs)
• molecuilder/src/graph.cpp (modified) (view diffs)
• molecuilder/src/graph.hpp (added)
• molecuilder/src/helpers.cpp (modified) (view diffs)
• molecuilder/src/helpers.hpp (modified) (view diffs)
• molecuilder/src/joiner.cpp (modified) (view diffs)
• molecuilder/src/moleculelist.cpp (modified) (view diffs)
• molecuilder/src/molecules.cpp (modified) (view diffs)
• molecuilder/src/molecules.hpp (modified) (view diffs)
• molecuilder/src/orbitals.db (modified) (view diffs)
• molecuilder/src/parser.cpp (modified) (view diffs)
• molecuilder/src/parser.hpp (modified) (view diffs)
• molecuilder/src/periodentafel.cpp (modified) (view diffs)
• molecuilder/src/periodentafel.hpp (modified) (view diffs)
• molecuilder/src/stackclass.hpp (modified) (view diffs)
• molecuilder/src/valence.db (modified) (view diffs)
• molecuilder/src/vector.cpp (modified) (view diffs)
• molecuilder/src/vector.hpp (modified) (view diffs)
• molecuilder/src/verbose.cpp (modified) (view diffs)
• molecuilder/tests/Makefile.am (modified) (view diffs)
• molecuilder/tests/atlocal.in (modified) (view diffs)
• molecuilder/tests/molecuilder.in (modified) (view diffs)
• molecuilder/tests/testsuite.at (modified) (view diffs)
• pcp/ChangeLog (modified) (view diffs)
• pcp/Makefile.am (modified) (view diffs)
• pcp/configure.ac (modified) (view diffs)
• pcp/doc/Doxyfile (modified) (view diffs)
• pcp/doc/Makefile.am (modified) (view diffs)
• pcp/m4/ac_doxygen.m4 (modified) (view diffs)
• pcp/m4/acx_compilerflags.m4 (modified) (view diffs)
• pcp/m4/acx_mpi.m4 (modified) (view diffs)
• pcp/pseudopot/pseudo.01 (modified) (view diffs)
• pcp/pseudopot/pseudo.02 (modified) (view diffs)
• pcp/pseudopot/pseudo.03 (modified) (view diffs)
• pcp/pseudopot/pseudo.04 (modified) (view diffs)
• pcp/pseudopot/pseudo.05 (modified) (view diffs)
• pcp/pseudopot/pseudo.06 (modified) (view diffs)
• pcp/pseudopot/pseudo.07 (modified) (view diffs)
• pcp/pseudopot/pseudo.08 (modified) (view diffs)
• pcp/pseudopot/pseudo.09 (modified) (view diffs)
• pcp/pseudopot/pseudo.10 (modified) (view diffs)
• pcp/pseudopot/pseudo.11 (modified) (view diffs)
• pcp/pseudopot/pseudo.12 (modified) (view diffs)
• pcp/pseudopot/pseudo.13 (modified) (view diffs)
• pcp/pseudopot/pseudo.14 (modified) (view diffs)
• pcp/pseudopot/pseudo.15 (modified) (view diffs)
• pcp/pseudopot/pseudo.16 (modified) (view diffs)
• pcp/pseudopot/pseudo.17 (modified) (view diffs)
• pcp/pseudopot/pseudo.18 (modified) (view diffs)
• pcp/pseudopot/pseudo.19 (modified) (view diffs)
• pcp/pseudopot/pseudo.20 (modified) (view diffs)
• pcp/pseudopot/pseudo.21 (modified) (view diffs)
• pcp/pseudopot/pseudo.22 (modified) (view diffs)
• pcp/pseudopot/pseudo.23 (modified) (view diffs)
• pcp/pseudopot/pseudo.24 (modified) (view diffs)
• pcp/pseudopot/pseudo.25 (modified) (view diffs)
• pcp/pseudopot/pseudo.26 (modified) (view diffs)
• pcp/pseudopot/pseudo.27 (modified) (view diffs)
• pcp/pseudopot/pseudo.28 (modified) (view diffs)
• pcp/pseudopot/pseudo.29 (modified) (view diffs)
• pcp/pseudopot/pseudo.30 (modified) (view diffs)
• pcp/pseudopot/pseudo.31 (modified) (view diffs)
• pcp/pseudopot/pseudo.32 (modified) (view diffs)
• pcp/pseudopot/pseudo.33 (modified) (view diffs)
• pcp/pseudopot/pseudo.34 (modified) (view diffs)
• pcp/pseudopot/pseudo.35 (modified) (view diffs)
• pcp/pseudopot/pseudo.36 (modified) (view diffs)
• pcp/pseudopot/pseudo.37 (modified) (view diffs)
• pcp/pseudopot/pseudo.38 (modified) (view diffs)
• pcp/pseudopot/pseudo.39 (modified) (view diffs)
• pcp/pseudopot/pseudo.40 (modified) (view diffs)
• pcp/pseudopot/pseudo.41 (modified) (view diffs)
• pcp/pseudopot/pseudo.42 (modified) (view diffs)
• pcp/pseudopot/pseudo.43 (modified) (view diffs)
• pcp/pseudopot/pseudo.44 (modified) (view diffs)
• pcp/pseudopot/pseudo.45 (modified) (view diffs)
• pcp/pseudopot/pseudo.46 (modified) (view diffs)
• pcp/pseudopot/pseudo.47 (modified) (view diffs)
• pcp/pseudopot/pseudo.48 (modified) (view diffs)
• pcp/pseudopot/pseudo.49 (modified) (view diffs)
• pcp/pseudopot/pseudo.50 (modified) (view diffs)
• pcp/pseudopot/pseudo.51 (modified) (view diffs)
• pcp/pseudopot/pseudo.52 (modified) (view diffs)
• pcp/pseudopot/pseudo.53 (modified) (view diffs)
• pcp/pseudopot/pseudo.54 (modified) (view diffs)
• pcp/pseudopot/pseudo.55 (modified) (view diffs)
• pcp/pseudopot/pseudo.56 (modified) (view diffs)
• pcp/pseudopot/pseudo.72 (modified) (view diffs)
• pcp/pseudopot/pseudo.73 (modified) (view diffs)
• pcp/pseudopot/pseudo.74 (modified) (view diffs)
• pcp/pseudopot/pseudo.75 (modified) (view diffs)
• pcp/pseudopot/pseudo.76 (modified) (view diffs)
• pcp/pseudopot/pseudo.77 (modified) (view diffs)
• pcp/pseudopot/pseudo.78 (modified) (view diffs)
• pcp/pseudopot/pseudo.79 (modified) (view diffs)
• pcp/pseudopot/pseudo.80 (modified) (view diffs)
• pcp/src/Makefile.am (modified) (view diffs)
• pcp/src/data.h (modified) (view diffs)
• pcp/src/defs.h (modified) (view diffs)
• pcp/src/density.c (modified) (view diffs)
• pcp/src/density.h (modified) (view diffs)
• pcp/src/energy.c (modified) (view diffs)
• pcp/src/energy.h (modified) (view diffs)
• pcp/src/errors.c (modified) (view diffs)
• pcp/src/errors.h (modified) (view diffs)
• pcp/src/excor.c (modified) (view diffs)
• pcp/src/excor.h (modified) (view diffs)
• pcp/src/grad.c (modified) (view diffs)
• pcp/src/grad.h (modified) (view diffs)
• pcp/src/gramsch.c (modified) (view diffs)
• pcp/src/gramsch.h (modified) (view diffs)
• pcp/src/helpers.c (modified) (view diffs)
• pcp/src/helpers.h (modified) (view diffs)
• pcp/src/init.c (modified) (view diffs)
• pcp/src/init.h (modified) (view diffs)
• pcp/src/ions.c (modified) (view diffs)
• pcp/src/ions.h (modified) (view diffs)
• pcp/src/mergesort2.c (modified) (view diffs)
• pcp/src/mergesort2.h (modified) (view diffs)
• pcp/src/myfft.c (modified) (view diffs)
• pcp/src/myfft.h (modified) (view diffs)
• pcp/src/mymath.c (modified) (view diffs)
• pcp/src/mymath.h (modified) (view diffs)
• pcp/src/opt.c (modified) (view diffs)
• pcp/src/opt.h (modified) (view diffs)
• pcp/src/output.c (modified) (view diffs)
• pcp/src/output.h (modified) (view diffs)
• pcp/src/parsetest.c (modified) (view diffs)
• pcp/src/pcp.c (modified) (view diffs)
• pcp/src/pcp.h (modified) (view diffs)
• pcp/src/pdbformat.c (modified) (view diffs)
• pcp/src/pdbformat.h (modified) (view diffs)
• pcp/src/perturbed.c (modified) (view diffs)
• pcp/src/perturbed.h (modified) (view diffs)
• pcp/src/pseudo.c (modified) (view diffs)
• pcp/src/pseudo.h (modified) (view diffs)
• pcp/src/riemann.c (modified) (view diffs)
• pcp/src/riemann.h (modified) (view diffs)
• pcp/src/run.c (modified) (view diffs)
• pcp/src/run.h (modified) (view diffs)
• pcp/src/test.c (modified) (view diffs)
• pcp/src/wannier.c (modified) (view diffs)
• pcp/src/wannier.h (modified) (view diffs)
• pcp/tests/Makefile.am (modified) (view diffs)
• pcp/tests/atlocal.in (modified) (view diffs)
• pcp/tests/pcp.in (modified) (view diffs)
• pcp/tests/testsuite.at (modified) (view diffs)
• util/ChangeLog (modified) (view diffs)
• util/Makefile.am (modified) (view diffs)
• util/configure.ac (modified) (view diffs)
• util/depcomp (modified) (view diffs)
• util/doc/Doxyfile (modified) (view diffs)
• util/doc/Makefile.am (modified) (view diffs)
• util/install-sh (modified) (view diffs)
• util/m4/ac_doxygen.m4 (modified) (view diffs)
• util/m4/acx_compilerflags.m4 (modified) (view diffs)
• util/specvisual.cfg (modified) (view diffs)
• util/specvisual.net (modified) (view diffs)
• util/specvisualOnly.net (modified) (view diffs)
• util/src/AdaptiveANOVA.sh.in (modified) (view diffs)
• util/src/CalculateDensity.sh.in (modified) (view diffs)
• util/src/CalculateMass.sh.in (modified) (view diffs)
• util/src/CreateFromXYZ.sh.in (modified) (view diffs)
• util/src/CreateGaAs.c (modified) (view diffs)
• util/src/CreateH2.c (modified) (view diffs)
• util/src/GetPdb.c (modified) (view diffs)
• util/src/Makefile.am (modified) (view diffs)
• util/src/NanoCreator.c (modified) (view diffs)
• util/src/NanoCreator.h (modified) (view diffs)
• util/src/ReadSrcIon.c (modified) (view diffs)
• util/src/SortByRings.sh.in (modified) (view diffs)
• util/src/VibrAlyzer.c (modified) (view diffs)
• util/src/average.cpp (modified) (view diffs)
• util/src/diagonalize.c (modified) (view diffs)
• util/src/dynamicANOVA.sh.in (modified) (view diffs)
• util/src/mergesort.c (modified) (view diffs)
• util/src/mergesort.h (modified) (view diffs)
• util/src/stochastik.cpp (modified) (view diffs)
• util/suffix (modified) (view diffs)
• util/tests/Makefile.am (modified) (view diffs)
• util/tests/NanoCreator.in (modified) (view diffs)
• util/tests/atlocal.in (modified) (view diffs)
• util/tests/testsuite.at (modified) (view diffs)
• util/visual.cfg (modified) (view diffs)
• util/visual.net (modified) (view diffs)
• util/visualOnly.net (modified) (view diffs)