source: molecuilder/src/parser.cpp

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Diff Rev Age Author Log Message
(edit) @390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
(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) @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) @ab64f4   17 years FrederikHeber Added some commentary to HessianMatrix::SumSubHessians to ease debugging
(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) @d87482   17 years FrederikHeber Introduced new class HessianMatrix derived from MatrixContainer, which …
(edit) @7b67a3   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
(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) @375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
(edit) @42bdb2   17 years FrederikHeber MatrixContainer::ParseMatrix(): BUGFIX - line_s_.eof() Bug was …
(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) @a6e314   17 years FrederikHeber ParseMatrix(): char * to string, Contains() hat KeySetContainer:: …
(edit) @310b25   17 years FrederikHeber some comments for where "F" and where "E" terms are created
(edit) @7afa7e   17 years FrederikHeber Matrix::ParseMatrix()L: comment makes it clearer at what fragment with …
(edit) @417bb5   17 years FrederikHeber changed comments a bit
(edit) @48efc3   17 years FrederikHeber MatrixContainer::MatrixContainer() debug message fixes only, …
(edit) @8449ed   17 years FrederikHeber joiner crashed due to incorrect destructing of MatrixContainer, …
(edit) @115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
(edit) @cffff8   17 years FrederikHeber ~MatrixContainer(): Bugfix - Free if Matrix[MatrixCounter] would also …
(edit) @c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
(edit) @d982bb   17 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
(edit) @77da65   17 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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