source: molecuilder/src@ ffb6bf

CommandLineUI_start
Name Size Rev Age Author Last Change
../
Actions fb22e4f   16 years FrederikHeber Change to testsuite as verbosity is now defined as (-v 3) not as …
Descriptors 5738177   16 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
Exceptions 7a8319   16 years Till Crueger Added more Exceptions to the project to signal differen Math erorrs
Helpers 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
Legacy 2e06c4   16 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
Parser 2e06c4   16 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
Patterns 65b413   16 years Till Crueger Small improvements to Observer code
test 1f591b   16 years Till Crueger Prepared interface of Vector Class for transition to VectorComposites
UIElements 11cb98   16 years FrederikHeber Fixes to prevent seg'faults. - …
unittests 06f141   16 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
analysis_bonds.cpp 11.0 KB ​ 06f141   16 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
analysis_bonds.hpp 1.4 KB ​ 06f141   16 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
analysis_correlation.cpp 19.3 KB ​ 4eee8f   16 years Till Crueger Declared the Vector class as single point spaces
analysis_correlation.hpp 5.2 KB ​ 12f57b   16 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
analyzer.cpp 33.9 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
atom.cpp 9.4 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
atom.hpp 3.6 KB ​ 5dba7a   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom_atominfo.cpp 553 bytes ​ 5dba7a   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom_atominfo.hpp 1.0 KB ​ 5dba7a   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom_bondedparticle.cpp 5.9 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
atom_bondedparticle.hpp 1.3 KB ​ d3513b   16 years Saskia Metzler Tremolo format parser
atom_bondedparticleinfo.cpp 360 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticleinfo.hpp 1012 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnode.cpp 1.1 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
atom_graphnode.hpp 846 bytes ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom_graphnodeinfo.cpp 477 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnodeinfo.hpp 1.4 KB ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_particleinfo.cpp 808 bytes ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
atom_particleinfo.hpp 990 bytes ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
atom_trajectoryparticle.cpp 9.7 KB ​ 4eee8f   16 years Till Crueger Declared the Vector class as single point spaces
atom_trajectoryparticle.hpp 2.1 KB ​ 94d0ad   16 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_trajectoryparticleinfo.cpp 441 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_trajectoryparticleinfo.hpp 912 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
bond.cpp 3.6 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
bond.hpp 2.0 KB ​ 1fcedd   16 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bondgraph.cpp 5.9 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
bondgraph.hpp 1.6 KB ​ 2e06c4   16 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
boundary.cpp 50.8 KB ​ d2390d   16 years FrederikHeber Don't exit when no starting triangle has been found. - The issue is …
boundary.hpp 2.8 KB ​ 850e50   16 years FrederikHeber Filling has a MaxDistance, somes changes to the Correlation Analysis. …
builder.cpp 115.9 KB ​ 356180   16 years FrederikHeber FIX: Flag returned by ParseCommandLineOptions() needs to be heeded, …
CommandLineParser.cpp 1.8 KB ​ 2e06c4   16 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
CommandLineParser.hpp 1.7 KB ​ 2e06c4   16 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
config.cpp 106.4 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
config.hpp 4.5 KB ​ 538744   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
datacreator.cpp 35.8 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
datacreator.hpp 5.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
defs.hpp 4.9 KB ​ 6acc8e4   16 years FrederikHeber Shifted BONDTHRESHOLD from defs.hpp over to bondgraph.hpp and lowered …
element.cpp 1.7 KB ​ 5dba7a   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
element.hpp 2.0 KB ​ 5dba7a   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
elements.db 4.1 KB ​ 06f141   16 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
elements_db.cpp 8.0 KB ​ 06f141   16 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
elements_db.hpp 322 bytes ​ 06f141   16 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
ellipsoid.cpp 16.9 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
ellipsoid.hpp 1.2 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
errorlogger.cpp 1.9 KB ​ ad98d4   16 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
errorlogger.hpp 807 bytes ​ e9f2e1   16 years Till Crueger Made the errorLogger use the new Singleton framework
graph.cpp 3.8 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
graph.hpp 2.9 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
gslmatrix.cpp 7.2 KB ​ 71910a   16 years Till Crueger Made data internal data-structure of vector class private - Replaced …
gslmatrix.hpp 1.4 KB ​ 70e11d   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
gslvector.cpp 7.7 KB ​ b1d8ab5   16 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
gslvector.hpp 1.8 KB ​ b1d8ab5   16 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
Hbondangle.db 180 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbonddistance.db 204 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
helpers.cpp 6.7 KB ​ 11cb98   16 years FrederikHeber Fixes to prevent seg'faults. - …
helpers.hpp 5.4 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
info.cpp 721 bytes ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
info.hpp 609 bytes ​ edf611   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
joiner.cpp 11.6 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
leastsquaremin.cpp 686 bytes ​ 71910a   16 years Till Crueger Made data internal data-structure of vector class private - Replaced …
leastsquaremin.hpp 950 bytes ​ 5dba7a   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
Line.cpp 632 bytes ​ 25e17e9   16 years Till Crueger Added a line class that represents one dimensional subspaces
Line.hpp 493 bytes ​ 25e17e9   16 years Till Crueger Added a line class that represents one dimensional subspaces
linearsystemofequations.cpp 3.6 KB ​ 71910a   16 years Till Crueger Made data internal data-structure of vector class private - Replaced …
linearsystemofequations.hpp 1.1 KB ​ 70e11d   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
linkedcell.cpp 14.0 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
linkedcell.hpp 2.4 KB ​ 41c00d   16 years FrederikHeber BUGFIX: LinkedCell::GetPointsInsideSphere() did not work if center of …
lists.cpp 412 bytes ​ 7bfc19   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
lists.hpp 4.1 KB ​ 7bfc19   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
log.cpp 1.4 KB ​ ad98d4   16 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
log.hpp 323 bytes ​ 12f57b   16 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
logger.cpp 1.4 KB ​ c3f8c4   16 years Till Crueger Made logger class use the new Singleton framework
logger.hpp 752 bytes ​ c3f8c4   16 years Till Crueger Made logger class use the new Singleton framework
Makefile.am 6.6 KB ​ 7a6fd9   16 years FrederikHeber Actions put into libMolecuilderActions, UIElements into …
memoryallocator.hpp 4.1 KB ​ 2c69a9   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryusageobserver.cpp 2.9 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
memoryusageobserver.hpp 1.3 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule.cpp 46.1 KB ​ d79e591   16 years Till Crueger FIX: Fix of bug introduced during Vector Refactoring Testsuite now …
molecule.hpp 21.4 KB ​ 2e06c4   16 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
molecule_dynamics.cpp 34.6 KB ​ 4eee8f   16 years Till Crueger Declared the Vector class as single point spaces
molecule_fragmentation.cpp 78.1 KB ​ d79e591   16 years Till Crueger FIX: Fix of bug introduced during Vector Refactoring Testsuite now …
molecule_geometry.cpp 17.6 KB ​ 108d38   16 years FrederikHeber BUGFIX: molecule::DetermineCenterOfAll() was broken for single atom. …
molecule_graph.cpp 63.0 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
molecule_pointcloud.cpp 2.1 KB ​ ff4611   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_template.hpp 16.8 KB ​ 1f591b   16 years Till Crueger Prepared interface of Vector Class for transition to VectorComposites
moleculelist.cpp 48.2 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
orbitals.db 442 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 47.8 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
parser.hpp 4.8 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
periodentafel.cpp 13.5 KB ​ 06f141   16 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
periodentafel.hpp 2.1 KB ​ 06f141   16 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
Plane.cpp 6.8 KB ​ 59e7832   16 years Till Crueger Added unittests for planes
Plane.hpp 1.6 KB ​ 59e7832   16 years Till Crueger Added unittests for planes
ReMapDBondFileFromXYZ.py 5.9 KB ​ 3e20fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
Space.cpp 317 bytes ​ f70c2a   16 years Till Crueger Added const correctness to plane class and simplified interface
Space.hpp 420 bytes ​ f70c2a   16 years Till Crueger Added const correctness to plane class and simplified interface
stackclass.hpp 8.1 KB ​ 1f2e46   16 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
tesselation.cpp 230.2 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
tesselation.hpp 16.0 KB ​ f07455   16 years FrederikHeber FIX: Tesselation::FindStartingTriangle() returns false when no …
tesselationhelpers.cpp 40.0 KB ​ 1de701   16 years Till Crueger FIX: Memory corruption in particleInfo class
tesselationhelpers.hpp 3.8 KB ​ ff4611   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
triangleintersectionlist.cpp 6.1 KB ​ 4eee8f   16 years Till Crueger Declared the Vector class as single point spaces
triangleintersectionlist.hpp 1.6 KB ​ f7b476   16 years FrederikHeber New class TriangleIntersection List and (hopefully) final fix of …
types.hpp 412 bytes ​ 5dba7a   16 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
valence.db 1.5 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 18.7 KB ​ 59e7832   16 years Till Crueger Added unittests for planes
vector.hpp 3.7 KB ​ 59e7832   16 years Till Crueger Added unittests for planes
vector_ops.cpp 6.9 KB ​ 59e7832   16 years Till Crueger Added unittests for planes
vector_ops.hpp 431 bytes ​ 71910a   16 years Till Crueger Made data internal data-structure of vector class private - Replaced …
verbose.cpp 2.5 KB ​ ad98d4   16 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
verbose.hpp 1.4 KB ​ ad98d4   16 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
version.h 98 bytes ​ 0af58f   16 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
World.cpp 7.2 KB ​ 2e06c4   16 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
World.hpp 8.2 KB ​ 2e06c4   16 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
World_calculations.hpp 595 bytes ​ bb89b9   16 years Till Crueger Added overloaded methods for all methods in the world taking an …
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