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@f9cd68
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17 years |
FrederikHeber |
BUGFIX: Moved case 'a' in ParseCommandLineOptions() to the …
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@5887ed
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17 years |
FrederikHeber |
SaveConfig() now also stores an MPQC input file.
…
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@55e916
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17 years |
FrederikHeber |
FIX: ExitFlag not defaults to 0, and set specifically to 1 in the …
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@644ba1
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17 years |
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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@8f8621
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17 years |
FrederikHeber |
Rename of class vector to Vector to avoid conflict with vector from STL.
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@0a08df
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17 years |
FrederikHeber |
Scaffold of new function: VerletForceIntegration() - does MD step by …
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@39651f
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17 years |
FrederikHeber |
Removed Output of parsed elements db (does work well, so not necessary …
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@b3eb8e
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17 years |
FrederikHeber |
adding atom: element is now first, not last parameter and output …
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@375dcf
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17 years |
FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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@d7b1bf
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17 years |
FrederikHeber |
ParseCommandLineOptions(): new option 'O' centers system at origin
…
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@7a40c8
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17 years |
FrederikHeber |
ParseCommandLineOptions(): BUGFIX - break was missing for case 'n' …
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@1f9f1b
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17 years |
FrederikHeber |
BUGFIX: If other databases could not be loaded, no error was produced, …
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@0779a9
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17 years |
FrederikHeber |
some mor changes to fine-tune the cluster generation.
Sadly, …
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@3f0c46
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17 years |
FrederikHeber |
Final touches for Create Clusters in water
repetition in …
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@7fcea6
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17 years |
FrederikHeber |
Smaller fixes
CreateClustersinWater is now PrepareClustersinWater (as …
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@e292c10
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17 years |
FrederikHeber |
VolumeOfConvexEnvelope: Works!
VolumeOfConvexEnvelope has been …
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@ffcf49
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17 years |
FrederikHeber |
fastparse enabled by "-n"
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@32b6dc
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17 years |
FrederikHeber |
Working version of PAS transformation (tested on C-S-H cluster) and …
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@9e831e
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17 years |
FrederikHeber |
main(): periode is not printed anymore after parsing cmd options, …
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@8b486e
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17 years |
FrederikHeber |
renamed ElementsFileName to PathToDatabases, -e now gives path to …
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@5eb05a
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17 years |
FrederikHeber |
molecule::CreateAdjacencyList() now needs IsAngstroem as parameter
…
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@f75030
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17 years |
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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@3ce105
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17 years |
FrederikHeber |
command line parsing outsourced to ParseCommandLineOptions(), cases in …
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@0e348e
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17 years |
FrederikHeber |
main(): typo in Usage message, BUGFIX - command line arguments did not …
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@0716ff4
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17 years |
FrederikHeber |
MinimumRingSize is now an array over all atoms
Each entry in …
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@c75363
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17 years |
FrederikHeber |
HUGE REWRITE to allow for adaptive increase of the bond order, first …
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@e936b3
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17 years |
FrederikHeber |
Velocities were not correctly handled, also not in fragments
First …
non_adaptive_molecuilder
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@c510a7
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17 years |
FrederikHeber |
char lengths of 255 and MAXDUMMYSTRING replaced with define …
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@9bd230
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17 years |
FrederikHeber |
changed config file to first argument again and standard config name …
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@584691
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17 years |
FrederikHeber |
bugfix in main: without arguments, code would crash due to access of …
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@36b128
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17 years |
FrederikHeber |
Comply with test again: help and version command options exit at once
…
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@f5306f
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17 years |
FrederikHeber |
config::Load..() now get filename instead of pointer to file, bugfix …
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@a829d1
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17 years |
FrederikHeber |
new elementsdb-switch and command line options parsing parts moved …
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@8129de
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17 years |
FrederikHeber |
Huge rewrite of initial command line parsing
config file argument is …
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@a0bcf1
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17 years |
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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