source: molecuilder/src/datacreator.cpp

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Diff Rev Age Author Log Message
(edit) @e65cc0   15 years Till Crueger Small fixes
(edit) @543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
(edit) @17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
(edit) @c3a303   16 years FrederikHeber Merge branch 'master' into ConcaveHull Conflicts: …
(edit) @a048fa   16 years FrederikHeber fixed indentation from tabs to two spaces.
(edit) @f39735   16 years FrederikHeber Merge branch 'MultipleMolecules' Conflicts: …
(edit) @560995   16 years FrederikHeber Fix indentation from tabs to two spaces to prepare merging with …
(edit) @1b2aa1   16 years FrederikHeber Fix indentation from tab to two spaces. The trouble was caused at the …
(edit) @3b470f   16 years FrederikHeber Merge branch 'Thermostat' Conflicts: .gitignore Makefile.am …
(edit) @09f4dc   16 years FrederikHeber Merge branch 'HessianMatrix'
(edit) @c12297   16 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
(edit) @e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
(edit) @848729   17 years FrederikHeber Just a temporary commit
(edit) @95628a   17 years FrederikHeber Implemented Frobenius norm calculation for class HessianMatrix …
(edit) @f98e5a   17 years FrederikHeber HessianMatrix implemented fully, but not yet working, probably due to …
(edit) @b4c71a   17 years FrederikHeber ColumnCounter -> *ColumnCounter columns of the MatrixContainer class …
(edit) @fa2d7d   17 years FrederikHeber Analyzer now writes usable plot and data files for shielding …
(edit) @b248ca   17 years FrederikHeber new function AppendOutputFile() for appending to output files whereas …
(edit) @e6372f   17 years FrederikHeber The entries in the Header of ForceMatrix are now separated by tabs, …
(edit) @db3ea3   17 years FrederikHeber BIG change: Hcorrection included and bugfix of analyzer (wrt forces) … JoinAnalysis_works_for_forces
(edit) @75793b2   17 years FrederikHeber these are all smaller fixes due to extensively enabled compiler …
(edit) @f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
(edit) @0421a3   17 years FrederikHeber CreateDataFragment(): endline after datum in header
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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