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../
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#border.cpp#
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9.2 KB
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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#makefile#
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113 bytes
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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#molecules.hpp#
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17.6 KB
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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.#border.cpp
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44 bytes
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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.#molecules.hpp
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44 bytes
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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analyzer.cpp
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25.5 KB
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fa2d7d
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17 years
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FrederikHeber |
Analyzer now writes usable plot and data files for shielding …
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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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61.6 KB
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db177a
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17 years
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neuen |
several changes, now output is created, quality unknown
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boundary.hpp
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3.0 KB
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db177a
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17 years
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neuen |
several changes, now output is created, quality unknown
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builder.cpp
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66.0 KB
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db177a
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17 years
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neuen |
several changes, now output is created, quality unknown
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config.cpp
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67.2 KB
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f89a9e
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17 years
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FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
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datacreator.cpp
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28.9 KB
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fa2d7d
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17 years
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FrederikHeber |
Analyzer now writes usable plot and data files for shielding …
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datacreator.hpp
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4.1 KB
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b248ca
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17 years
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FrederikHeber |
new function AppendOutputFile() for appending to output files whereas …
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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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180 bytes
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139f8c
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17 years
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FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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Hbonddistance.db
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204 bytes
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139f8c
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17 years
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FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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helpers.cpp
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5.7 KB
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45105b
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17 years
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FrederikHeber |
New function IsValidNumber(): checks whether a command line argument …
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helpers.hpp
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8.3 KB
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45105b
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17 years
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FrederikHeber |
New function IsValidNumber(): checks whether a command line argument …
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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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31.9 KB
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f89a9e
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17 years
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FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
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molecules.cpp
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211.8 KB
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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molecules.hpp
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17.6 KB
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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orbitals.db
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442 bytes
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139f8c
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17 years
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FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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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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88e31c
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17 years
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FrederikHeber |
periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a …
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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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ReMapDBondFileFromXYZ.py
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5.9 KB
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3e20fe
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17 years
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neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
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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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TAGS
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13.1 KB
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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valence.db
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1.5 KB
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139f8c
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17 years
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FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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vector.cpp
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24.9 KB
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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vector.hpp
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2.0 KB
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6b3826
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17 years
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neuen |
In vector a function for calculation of the vector-(cross-)product has …
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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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