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../
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analyzer.cpp
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22.2 KB
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e6971b
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17 years
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FrederikHeber |
analyzer has been adapted to the aforementioned change in the calling …
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atom.cpp
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2.7 KB
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644ba1
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17 years
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FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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bond.cpp
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3.9 KB
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75793b2
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17 years
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FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
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boundary.cpp
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45.4 KB
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dfc1c7
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17 years
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FrederikHeber |
moved all definitions from boundary.hpp to molecules.hpp, and renamed …
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boundary.hpp
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2.5 KB
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dfc1c7
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17 years
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FrederikHeber |
moved all definitions from boundary.hpp to molecules.hpp, and renamed …
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builder.cpp
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60.9 KB
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63b5c31
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17 years
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FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
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config.cpp
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65.2 KB
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909610
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17 years
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FrederikHeber |
Basic implementation of Constrained MD is done, missing testing.
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datacreator.cpp
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28.3 KB
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e6372f
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17 years
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FrederikHeber |
The entries in the Header of ForceMatrix are now separated by tabs, …
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datacreator.hpp
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4.0 KB
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db3ea3
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17 years
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FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
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defs.hpp
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4.1 KB
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79cd79
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17 years
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FrederikHeber |
new function: molecule::OutputTemperatureFromTrajectories() stores …
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element.cpp
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1.4 KB
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375dcf
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17 years
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FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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elements.db
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4.4 KB
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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graph.cpp
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266 bytes
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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Hbondangle.db
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161 bytes
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3d4088
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17 years
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FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
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Hbonddistance.db
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188 bytes
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3d4088
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17 years
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FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
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helpers.cpp
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5.3 KB
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7b67a3
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17 years
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FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
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helpers.hpp
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8.2 KB
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9185c8
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17 years
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FrederikHeber |
cosmetics
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joiner.cpp
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8.1 KB
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7b67a3
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17 years
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FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
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Makefile.am
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855 bytes
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644ba1
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17 years
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FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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moleculelist.cpp
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31.6 KB
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63b5c31
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17 years
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FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
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molecules.cpp
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232.9 KB
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63b5c31
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17 years
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FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
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molecules.hpp
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18.0 KB
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63b5c31
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17 years
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FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
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orbitals.db
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442 bytes
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3d4088
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17 years
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FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
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parser.cpp
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32.2 KB
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7b67a3
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17 years
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FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
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parser.hpp
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3.5 KB
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7b67a3
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17 years
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FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
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periodentafel.cpp
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9.7 KB
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0f7a85
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17 years
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FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
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periodentafel.hpp
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2.5 KB
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0f7a85
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17 years
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FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
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stackclass.hpp
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9.0 KB
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f75030
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17 years
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FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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valence.db
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1.5 KB
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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vector.cpp
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24.5 KB
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8e52aa
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17 years
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FrederikHeber |
BUGFIX: Normalize() would try to normalize a zero vector which ended …
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vector.hpp
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2.0 KB
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8f8621
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17 years
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FrederikHeber |
Rename of class vector to Vector to avoid conflict with vector from STL.
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verbose.cpp
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1.7 KB
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f75030
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17 years
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FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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