source: molecuilder/src@ 25a549

Name Size Rev Age Author Last Change
../
unittests 06f141   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
UIElements 11cb98   15 years FrederikHeber Fixes to prevent seg'faults. - …
test 1f591b   15 years Till Crueger Prepared interface of Vector Class for transition to VectorComposites
Patterns 65b413   15 years Till Crueger Small improvements to Observer code
Parser 2e06c4   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
Legacy 2e06c4   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
Helpers 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
Exceptions 7a8319   15 years Till Crueger Added more Exceptions to the project to signal differen Math erorrs
Descriptors 5738177   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
Actions fb22e4f   15 years FrederikHeber Change to testsuite as verbosity is now defined as (-v 3) not as …
World_calculations.hpp 595 bytes ​ bb89b9   16 years Till Crueger Added overloaded methods for all methods in the world taking an …
World.hpp 8.2 KB ​ 2e06c4   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
World.cpp 7.2 KB ​ 2e06c4   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
version.h 98 bytes ​ 0af58f   16 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
verbose.hpp 1.4 KB ​ ad98d4   15 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
verbose.cpp 2.5 KB ​ ad98d4   15 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
vector_ops.hpp 431 bytes ​ 71910a   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
vector_ops.cpp 6.9 KB ​ 59e7832   15 years Till Crueger Added unittests for planes
vector.hpp 3.7 KB ​ 59e7832   15 years Till Crueger Added unittests for planes
vector.cpp 18.7 KB ​ 59e7832   15 years Till Crueger Added unittests for planes
valence.db 1.5 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
types.hpp 412 bytes ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
triangleintersectionlist.hpp 1.6 KB ​ f7b476   15 years FrederikHeber New class TriangleIntersection List and (hopefully) final fix of …
triangleintersectionlist.cpp 6.1 KB ​ 4eee8f   15 years Till Crueger Declared the Vector class as single point spaces
tesselationhelpers.hpp 3.8 KB ​ ff4611   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
tesselationhelpers.cpp 40.0 KB ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
tesselation.hpp 16.0 KB ​ f07455   15 years FrederikHeber FIX: Tesselation::FindStartingTriangle() returns false when no …
tesselation.cpp 230.2 KB ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
stackclass.hpp 8.1 KB ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
Space.hpp 420 bytes ​ f70c2a   15 years Till Crueger Added const correctness to plane class and simplified interface
Space.cpp 317 bytes ​ f70c2a   15 years Till Crueger Added const correctness to plane class and simplified interface
ReMapDBondFileFromXYZ.py 5.9 KB ​ 3e20fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
Plane.hpp 1.6 KB ​ 59e7832   15 years Till Crueger Added unittests for planes
Plane.cpp 6.8 KB ​ 59e7832   15 years Till Crueger Added unittests for planes
periodentafel.hpp 2.1 KB ​ 06f141   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
periodentafel.cpp 13.5 KB ​ 06f141   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
parser.hpp 4.8 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
parser.cpp 47.8 KB ​ 1de701   15 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: …
moleculelist.cpp 48.2 KB ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
molecule_template.hpp 16.8 KB ​ 1f591b   15 years Till Crueger Prepared interface of Vector Class for transition to VectorComposites
molecule_pointcloud.cpp 2.1 KB ​ ff4611   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_graph.cpp 63.0 KB ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
molecule_geometry.cpp 17.6 KB ​ 108d38   15 years FrederikHeber BUGFIX: molecule::DetermineCenterOfAll() was broken for single atom. …
molecule_fragmentation.cpp 78.1 KB ​ d79e591   15 years Till Crueger FIX: Fix of bug introduced during Vector Refactoring Testsuite now …
molecule_dynamics.cpp 34.6 KB ​ 4eee8f   15 years Till Crueger Declared the Vector class as single point spaces
molecule.hpp 21.4 KB ​ 2e06c4   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
molecule.cpp 46.1 KB ​ d79e591   15 years Till Crueger FIX: Fix of bug introduced during Vector Refactoring Testsuite now …
memoryusageobserver.hpp 1.3 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
memoryusageobserver.cpp 2.9 KB ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
memoryallocator.hpp 4.1 KB ​ 2c69a9   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
Makefile.am 6.6 KB ​ 7a6fd9   15 years FrederikHeber Actions put into libMolecuilderActions, UIElements into …
logger.hpp 752 bytes ​ c3f8c4   15 years Till Crueger Made logger class use the new Singleton framework
logger.cpp 1.4 KB ​ c3f8c4   15 years Till Crueger Made logger class use the new Singleton framework
log.hpp 323 bytes ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
log.cpp 1.4 KB ​ ad98d4   15 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
lists.hpp 4.1 KB ​ 7bfc19   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
lists.cpp 412 bytes ​ 7bfc19   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
linkedcell.hpp 2.4 KB ​ 41c00d   15 years FrederikHeber BUGFIX: LinkedCell::GetPointsInsideSphere() did not work if center of …
linkedcell.cpp 14.0 KB ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
linearsystemofequations.hpp 1.1 KB ​ 70e11d   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
linearsystemofequations.cpp 3.6 KB ​ 71910a   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
Line.hpp 493 bytes ​ 25e17e9   15 years Till Crueger Added a line class that represents one dimensional subspaces
Line.cpp 632 bytes ​ 25e17e9   15 years Till Crueger Added a line class that represents one dimensional subspaces
leastsquaremin.hpp 950 bytes ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
leastsquaremin.cpp 686 bytes ​ 71910a   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
joiner.cpp 11.6 KB ​ 1f2e46   15 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 …
info.cpp 721 bytes ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
helpers.hpp 5.4 KB ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
helpers.cpp 6.7 KB ​ 11cb98   15 years FrederikHeber Fixes to prevent seg'faults. - …
Hbonddistance.db 204 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbondangle.db 180 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
gslvector.hpp 1.8 KB ​ b1d8ab5   15 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
gslvector.cpp 7.7 KB ​ b1d8ab5   15 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
gslmatrix.hpp 1.4 KB ​ 70e11d   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
gslmatrix.cpp 7.2 KB ​ 71910a   15 years Till Crueger Made data internal data-structure of vector class private - Replaced …
graph.hpp 2.9 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
graph.cpp 3.8 KB ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
errorlogger.hpp 807 bytes ​ e9f2e1   15 years Till Crueger Made the errorLogger use the new Singleton framework
errorlogger.cpp 1.9 KB ​ ad98d4   15 years FrederikHeber FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
ellipsoid.hpp 1.2 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
ellipsoid.cpp 16.9 KB ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
elements_db.hpp 322 bytes ​ 06f141   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
elements_db.cpp 8.0 KB ​ 06f141   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
elements.db 4.1 KB ​ 06f141   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
element.hpp 2.0 KB ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
element.cpp 1.7 KB ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
defs.hpp 4.9 KB ​ 6acc8e4   15 years FrederikHeber Shifted BONDTHRESHOLD from defs.hpp over to bondgraph.hpp and lowered …
datacreator.hpp 5.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.cpp 35.8 KB ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
config.hpp 4.5 KB ​ 538744   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
config.cpp 106.4 KB ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
CommandLineParser.hpp 1.7 KB ​ 2e06c4   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
CommandLineParser.cpp 1.8 KB ​ 2e06c4   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
builder.cpp 115.8 KB ​ 11cb98   15 years FrederikHeber Fixes to prevent seg'faults. - …
boundary.hpp 2.8 KB ​ 850e50   16 years FrederikHeber Filling has a MaxDistance, somes changes to the Correlation Analysis. …
boundary.cpp 50.8 KB ​ d2390d   15 years FrederikHeber Don't exit when no starting triangle has been found. - The issue is …
bondgraph.hpp 1.6 KB ​ 2e06c4   15 years FrederikHeber Added all commands defined in ParseCommandLineOptions() as Actions. - …
bondgraph.cpp 5.9 KB ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
bond.hpp 2.0 KB ​ 1fcedd   16 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bond.cpp 3.6 KB ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
atom_trajectoryparticleinfo.hpp 912 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_trajectoryparticleinfo.cpp 441 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_trajectoryparticle.hpp 2.1 KB ​ 94d0ad   16 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_trajectoryparticle.cpp 9.7 KB ​ 4eee8f   15 years Till Crueger Declared the Vector class as single point spaces
atom_particleinfo.hpp 990 bytes ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
atom_particleinfo.cpp 808 bytes ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
atom_graphnodeinfo.hpp 1.4 KB ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnodeinfo.cpp 477 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_graphnode.hpp 846 bytes ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom_graphnode.cpp 1.1 KB ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
atom_bondedparticleinfo.hpp 1012 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticleinfo.cpp 360 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticle.hpp 1.3 KB ​ d3513b   15 years Saskia Metzler Tremolo format parser
atom_bondedparticle.cpp 5.9 KB ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
atom_atominfo.hpp 1.0 KB ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom_atominfo.cpp 553 bytes ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom.hpp 3.6 KB ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
atom.cpp 9.4 KB ​ 1de701   15 years Till Crueger FIX: Memory corruption in particleInfo class
analyzer.cpp 33.9 KB ​ 1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
analysis_correlation.hpp 5.2 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
analysis_correlation.cpp 19.3 KB ​ 4eee8f   15 years Till Crueger Declared the Vector class as single point spaces
analysis_bonds.hpp 1.4 KB ​ 06f141   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
analysis_bonds.cpp 11.0 KB ​ 06f141   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
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