source: molecuilder/src/builder.cpp

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Diff Rev Age Author Log Message
(edit) @2e06c4   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
(edit) @e62daa   15 years FrederikHeber Added VersionAction. - new CmdAction/VersionAction that prints the …
(edit) @c93262   15 years FrederikHeber FIX: cleanup() still deleted configuration although is part of the …
(edit) @495a53   15 years FrederikHeber removed menuPopulaters from MainWindow. - menuPopulaters is too …
(edit) @e04838   15 years FrederikHeber class config added to World. - World now has the global …
(edit) @536ce2   15 years FrederikHeber ...UIFactory::makeMainWindow() now has only a single parameter, namely …
(edit) @a71ad8   15 years FrederikHeber Begin of Refactoring of ParseCommandLineOptions(). - new singleton …
(edit) @7ac765   15 years FrederikHeber Introducing small actions. - new directory MoleculeAction to contain …
(edit) @0d111b   15 years Till Crueger Merge branch 'VectorRefactoring' into StructureRefactoring Conflicts: …
(edit) @90c4460   15 years Till Crueger Added a small memory tracker to the programm.
(edit) @075729   15 years FrederikHeber Merge branch 'Analysis_PairCorrelation' into StructureRefactoring …
(edit) @1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
(edit) @e7ea64   15 years Till Crueger Changed implementation of Vector to forward operations to contained objects
(edit) @1f591b   15 years Till Crueger Prepared interface of Vector Class for transition to VectorComposites
(edit) @71910a   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
(edit) @794482   15 years FrederikHeber Moved functions CountBondsOfTwo(), CountBondsOfThree() and …
(edit) @8d9984   15 years Till Crueger Added full undo functioniality
(edit) @7e4dc3f   15 years FrederikHeber Implemented counting of bonds over all atoms. - new functions in …
(edit) @ac86192   15 years FrederikHeber Introduced CountHydrogenBridgeBonds() function. - …
(edit) @43ed42   15 years Till Crueger Added custom Assert makro that allows ignoring asserts
(edit) @12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
(edit) @5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
(edit) @8a4f12   15 years Till Crueger Changed ActionRegistry to use the new Singleton Mechanism
(edit) @4fc41a   15 years Till Crueger Made the UIFactory an instance of the Singleton Pattern
(edit) @4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
(edit) @a83171   15 years FrederikHeber Default molecule name can be set via command line, BUGFIX: …
(edit) @9565ec   15 years FrederikHeber singleton class World introduced, contains only cell_size from class …
(edit) @e49719   15 years FrederikHeber ManipulateAtoms() can turn atoms around bonds again, in …
(edit) @978bcd   15 years FrederikHeber FIX: ParseCommandLineOptions - case 'C' used wrong LC width, case 'F' …
(edit) @dc5413   15 years Till Crueger Merge branch 'FreddiesRefactoring' into StructureRefactoring …
(edit) @7a9881   15 years FrederikHeber FIX: Replaced memoryusageobserverunittest.hpp include by correct …
(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) @850e50   15 years FrederikHeber Filling has a MaxDistance, somes changes to the Correlation Analysis. …
(edit) @536380   16 years Till Crueger Added a progress indicator for the text menu
(edit) @b53a7e   16 years Till Crueger Added a special class of Actions that take some time.
(edit) @120f8b   16 years Till Crueger Moved control of molecules and periode to World.
(edit) @2bc06b   16 years FrederikHeber changed case 'C' of ParseCommandLineOptions to allow selecting between …
(edit) @4bb871a   16 years Till Crueger Merge commit 'heber/Analysis_PairCorrelation' into MenuRefactoring
(edit) @795b4d   16 years Till Crueger Moved method to rename molecules to a seperate Action
(edit) @6d0fcaa   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
(edit) @8d0b25   16 years FrederikHeber Added output of surfacemap in ParseCommandLineOptions(), case 'C' again.
(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 …
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