source: molecuilder/src/builder.cpp

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Diff Rev Age Author Log Message
(edit) @d34341   16 years Till Crueger Merge commit 'heber/Analysis_PairCorrelation' into MenuRefactoring …
(edit) @478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
(edit) @41182a   16 years Till Crueger Merge commit 'heber/Analysis_PairCorrelation' into MenuRefactoring …
(edit) @1aa2a5   16 years FrederikHeber FillBoxWithMolecule now allows boundary between filler molecules and …
(edit) @f89c1c   16 years Till Crueger Changed dialog structure to use objects for queries.
(edit) @afa056   16 years FrederikHeber Removed unnecessary epsilon parameter. - epsilon before was used as a …
(edit) @e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
(edit) @d97af9   16 years Till Crueger Seperated building of mainWindow and contained Menus - Moved code to …
(edit) @3e8325   16 years Till Crueger Added a central registry that allows access to actions by name.
(edit) @538744   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
(edit) @f78203   16 years FrederikHeber Smaller fixes. - analysis_correlation.cpp: Info objects created at …
(edit) @281324   16 years FrederikHeber Merge branch 'FixTestSuite' into FixDegeneratedTesselation
(edit) @16f34d   16 years FrederikHeber Fixing the testsuite. - Putting performCriticalExit() everywhere …
(edit) @d20ed5   16 years FrederikHeber Added basic menu and action framework - Added action base class - …
(edit) @7df43b   16 years FrederikHeber Started refactoring of the menu. - Created new menu class - moved all …
(edit) @ef87ee   16 years FrederikHeber Added versioning to each executable. - credits to Ralf Wildenhues for …
(edit) @a68d44   16 years FrederikHeber removing automatic dissection on loading, Tesselations test now checks …
(edit) @be2997   16 years FrederikHeber Multi-Candidate-Add included and incorporated class Info into …
(edit) @cc9225   16 years FrederikHeber Fixes and naming of final Tecplot output file is now molecule name. - …
(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) @2fbbc96   16 years FrederikHeber Only biggest molecule is tesselated for now in …
(edit) @486aa5   16 years FrederikHeber Added config::SavePDB() and config::SaveMPQC(). - note: for CODICE we …
(edit) @4ef101   16 years FrederikHeber LEAKFIX: ReturnFullMatrixForSymmetric() and InverseMatrix() have …
(edit) @543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
(edit) @5f1d021   16 years FrederikHeber Periodic variants of AnalysisPair...() implemented. - BUGFIX: …
(edit) @e1900f   16 years FrederikHeber Closed ticket #48 (AnalysisCorrelation...() take MoleculeListClass …
(edit) @a3ffb44   16 years FrederikHeber Closing ticket #47, case 'C' uses biggest molecule as surface for pair …
(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) @5f697c   16 years FrederikHeber New class BondGraph. - BondGraph parses a file containing bond …
(edit) @a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
(edit) @872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
(edit) @bee48d   16 years FrederikHeber Renamed and rewritten CreateAdjacencyList2(). - rename …
(edit) @d70bf6   16 years FrederikHeber Added case 'C' to ParseCommandLineOptions with CorrelationToSurface(). …
(edit) @746bb4   16 years FrederikHeber Fixed two memory leaks. - FIX: if the element database could not be …
(edit) @e71890   16 years FrederikHeber Merge branch 'new-delete-conversion' into CodeRefactoring Conflicts: …
(edit) @17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
(edit) @53f32e   16 years Saskia Metzler temp commit
(edit) @a4644b   16 years FrederikHeber Extended the testsuite to encompass the vital areas of molecuilder. - …
(edit) @f92d00   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
(edit) @58808e   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
(edit) @8afe31   16 years FrederikHeber Merge branch 'ConcaveHull' into ConvexHull Conflicts: .gitignore …
(edit) @39d983   16 years Saskia Metzler #19 Observe memory usage
(edit) @606dfb   16 years FrederikHeber Implemenation of embedding merge, untested. LinearInterpolation now …
(edit) @8b7e0a   16 years FrederikHeber New function RemoveAllBoundaryPoints() for sequentially removing all …
(edit) @84b811   16 years FrederikHeber Merge branch 'ConcaveHull' of …
(edit) @66ce7a   16 years FrederikHeber Replaced Vector::Projection() by Vector::ScalarProduct() - Projection …
(edit) @48cd93   16 years Saskia Metzler Ticket 14: Rename .._.. functions in boundary.cpp
(edit) @844cf5   16 years FrederikHeber Sorted the menu list in ParseCommandLineParamaters() and print volume …
(edit) @70c4567   16 years FrederikHeber New function ConvexizeNonconvexEnvelope() to calculate the volume of a …
(edit) @51abbe   16 years FrederikHeber ParseCommandLineOptions(), NonConvex tesselation is now clocked.
(edit) @0fc0b5   16 years FrederikHeber Test case of filling a simulation domain with water included.
(edit) @d93bb24   16 years FrederikHeber FillWithMolecule() for testing built into ParseCommandLine() JansCluster_water
(edit) @834ff3   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
(edit) @4e4940   16 years FrederikHeber We are one step further in fixing the convex hull: There are two …
(edit) @78b45a   16 years FrederikHeber ConvexTesselation working again. - File was not written, as NULL was …
(edit) @a0fb02   16 years FrederikHeber BUGFIX: ManipulateAtoms() had mol = NULL - in ManipulateAtoms() the …
(edit) @53d153   16 years FrederikHeber Split VolumeOfConvexEnvelope() into find_convex_border() and …
(edit) @c3a303   16 years FrederikHeber Merge branch 'master' into ConcaveHull Conflicts: …
(edit) @a048fa   16 years FrederikHeber fixed indentation from tabs to two spaces.
(edit) @47548d   16 years FrederikHeber Merge branch 'AtomRemoval' Conflicts: molecuilder/src/builder.cpp …
(edit) @1f6efb   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) @6fb785   16 years FrederikHeber molecule::CenterInBox puts atoms now periodically into the given box, …
(edit) @ab7b5e7   16 years FrederikHeber Memory leak fix: ParseCommandLineOptions() and main() free'd mol twice …
(edit) @bd86e8   16 years FrederikHeber Changed the unsatisfactory PathToDatabases construct, removing warning …
(edit) @61e92a   16 years FrederikHeber Removed unneeded variables
(edit) @d98327   16 years FrederikHeber BUGFIX: LinkedCell list had to created with 2.*RADIUS of sphere Some …
(edit) @eeae5b   16 years FrederikHeber Cosmetical changes in Find_third_point_for_tesselation() and …
(edit) @ea9696   16 years FrederikHeber Removing of atoms via command line possible -R switchs allows for the …
(edit) @378e87   16 years FrederikHeber BUGFIX: RemoveAtom() would remove the iterator, molecule::RemoveAtom() …
(edit) @bb12e7   16 years FrederikHeber removed lots of warnings due to unused variables This arose due to …
(edit) @37a050   16 years FrederikHeber fixes due to changes in molecule structure (Center...()) and merge …
(edit) @3021d93   16 years FrederikHeber simple switched order for edit molecule to be in alphabetical ordering
(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) @eec6c8   17 years FrederikHeber Now we also produce Raster3D output files additionally to TecPlot ones …
(edit) @735468   17 years neuen Another update w.r.t. the Tesselation. Some signs switched, but atom …
(edit) @db177a   17 years neuen several changes, now output is created, quality unknown
(edit) @59f86c   17 years FrederikHeber VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
(edit) @f89a9e   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
(edit) @136e89   17 years FrederikHeber ParseCommandLineOptions(): All cases now make thorough checks …
(edit) @5a78f5   17 years FrederikHeber BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
(edit) @b86de7   17 years FrederikHeber BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
(edit) @556157   17 years FrederikHeber thermostats enumerator, necessary variables included in class config, …
(edit) @63b5c31   17 years FrederikHeber Implemented molecule::LinearInterpolationBetweenConfiguration(). …
(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) @55ebd0   17 years FrederikHeber ParseCommandLineOptions(): Command line option "-E" for changing an …
(edit) @79cd79   17 years FrederikHeber new function: molecule::OutputTemperatureFromTrajectories() stores …
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