source: molecuilder/src/config.cpp

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Diff Rev Age Author Log Message
(edit) @71910a   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
(edit) @5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
(edit) @4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
(edit) @8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
(edit) @7bfc19   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
(edit) @d34341   16 years Till Crueger Merge commit 'heber/Analysis_PairCorrelation' into MenuRefactoring …
(edit) @41182a   16 years Till Crueger Merge commit 'heber/Analysis_PairCorrelation' into MenuRefactoring …
(edit) @e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
(edit) @538744   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
(edit) @35f733   16 years FrederikHeber BUGFIX: delete(mol) belongs to the commented-out …
(edit) @65d6b3   16 years FrederikHeber Rename of internal variable due to upcoming name-conflict with …
(edit) @a68d44   16 years FrederikHeber removing automatic dissection on loading, Tesselations test now checks …
(edit) @cc9225   16 years FrederikHeber Fixes and naming of final Tecplot output file is now molecule name. - …
(edit) @7d1ad9   16 years FrederikHeber bugfix to errorLogger and some error verbosity changes. - BUGFIX: …
(edit) @3d4969   16 years FrederikHeber Fixing ticket #18. - each eLog() << Verbose(0) is now followed by …
(edit) @418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
(edit) @486aa5   16 years FrederikHeber Added config::SavePDB() and config::SaveMPQC(). - note: for CODICE we …
(edit) @543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
(edit) @c1b76e   16 years FrederikHeber config::Load() refactored: Dissection into connected subgraphs -> …
(edit) @4efdad   16 years FrederikHeber BUGFIX: Allocated one molecule too much in config::Load(). - Count() …
(edit) @c1b4a4   16 years FrederikHeber "not working parsed molecule into subgraph splitting"-BUG fixed, …
(edit) @08b88b   16 years FrederikHeber Fixing not created adjacency list, partially fixing subgraph …
(edit) @8bc524   16 years FrederikHeber Several memory bugfixes (thx valgrind). - main() - shortened case …
(edit) @df0520   16 years FrederikHeber Small changes. - VolumeOfConvexEnvelope() - setprecision corrected - …
(edit) @245826   16 years FrederikHeber BondGraph is initialized within config::Load(), as it has to happen …
(edit) @b84ab4   16 years FrederikHeber BondGraph is parsed if command line switch '-g' is given. - …
(edit) @069034   16 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
(edit) @94d0ad   16 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
(edit) @6b937bd   16 years FrederikHeber Huge Refactoring: class atom split up into several inherited classes. …
(edit) @25e34b   16 years FrederikHeber LoadMolecule externalized from Load() - new function …
(edit) @17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
(edit) @567b7f   16 years FrederikHeber In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
(edit) @8afe31   16 years FrederikHeber Merge branch 'ConcaveHull' into ConvexHull Conflicts: .gitignore …
(edit) @01e6c5   16 years FrederikHeber Small fixes. - FIX: atom::~atom(): Name is free'd - config::Load(): …
(edit) @390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
(edit) @e78824   16 years FrederikHeber class config definitions moved to their own header file. NOTE: …
(edit) @834ff3   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
(edit) @63443f   16 years FrederikHeber BUGFIX: config::Load() added atoms in wrong order, hence resulting in …
(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) @88b936   16 years FrederikHeber new class ConfigFileBuffer and new overloaded function …
(edit) @bd86e8   16 years FrederikHeber Changed the unsatisfactory PathToDatabases construct, removing warning …
(edit) @c830e8e   16 years FrederikHeber Basic implementation of Multiple molecules. builder.cpp: - …
(edit) @451d7a   17 years FrederikHeber Gaussian basis for MPQC input files can now be specified with -B …
(edit) @f23d7d   17 years FrederikHeber Basis for MPQC can now be specified via command line switch * -B is …
(edit) @e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
(edit) @848729   17 years FrederikHeber Just a temporary commit
(edit) @f89a9e   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
(edit) @45d5cc   17 years FrederikHeber changed basis set for mpqc from STO-3G to 3-21G (more stable with …
(edit) @68cfd1   17 years FrederikHeber corrected molecule::VerletForceIntegration() and analyzer creates data …
(edit) @556157   17 years FrederikHeber thermostats enumerator, necessary variables included in class config, …
(edit) @909610   17 years FrederikHeber Basic implementation of Constrained MD is done, missing testing.
(edit) @c99adf   17 years FrederikHeber Constrained Molecular Dynamics: two new functions …
(edit) @4917ddd   17 years FrederikHeber config::DoWannier implemented that is parsed from config file, default is 0
(edit) @d473c3   17 years FrederikHeber BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
(edit) @0f508c   17 years FrederikHeber BUGFIX: config::load() parses endlessly if there are no atoms in the …
(edit) @181f9e   17 years FrederikHeber fix: in config::edit() the loop asking for cell values had the wrong …
(edit) @2c536c   17 years FrederikHeber new function SaveMPQC(), bugfixes in ParseForParameter() …
(edit) @644ba1   17 years FrederikHeber Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
(edit) @67f102   17 years FrederikHeber config::Save() and config::Load() parse MD steps into and out of …
(edit) @364fc0   17 years FrederikHeber fastparse was not yet working for more than one ion type moved …
(edit) @c4a0a2   17 years FrederikHeber enabled fast parsing (-n) config::Load(): the repetition and thereby …
(edit) @9bfb34   17 years FrederikHeber for bigger molecules listing of found keywords slows things done (yet, …
(edit) @8dc9b3   17 years FrederikHeber BUGFIX: config files' path in the current working directory would not …
(edit) @f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
(edit) @c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @7e2c5c   17 years FrederikHeber bugfix: configpath and -name are not set to empty string.
(edit) @7b1cea   17 years FrederikHeber configname is also stored in config structure, GetDefaultPath by …
(edit) @f5306f   17 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
(edit) @090299   17 years FrederikHeber molecuilder reads and stored ion velocities Class atom has new …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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