source: molecuilder/src@ 4fc41a

Name Size Rev Age Author Last Change
../
Views 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
unittests 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
UIElements 4fc41a   15 years Till Crueger Made the UIFactory an instance of the Singleton Pattern
test 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
Patterns 4fc41a   15 years Till Crueger Made the UIFactory an instance of the Singleton Pattern
Menu 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
Legacy 4fc41a   15 years Till Crueger Made the UIFactory an instance of the Singleton Pattern
Descriptors 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
Actions 4fc41a   15 years Till Crueger Made the UIFactory an instance of the Singleton Pattern
WorldIterators.cpp 3.6 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
World_calculations.hpp 595 bytes ​ bb89b9   16 years Till Crueger Added overloaded methods for all methods in the world taking an …
World.hpp 9.6 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
World.cpp 6.0 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
version.h 98 bytes ​ 0af58f   16 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
verbose.hpp 1.4 KB ​ 548cbf   16 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
verbose.cpp 2.2 KB ​ edf611   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
vector.hpp 4.0 KB ​ 06e3ff   16 years FrederikHeber FIX: operator implementation of Vector algebra was wrong and caused …
vector.cpp 38.8 KB ​ 06e3ff   16 years FrederikHeber FIX: operator implementation of Vector algebra was wrong and caused …
valence.db 1.5 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
tesselationhelpers.hpp 3.8 KB ​ ff4611   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
tesselationhelpers.cpp 40.4 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
tesselation.hpp 15.0 KB ​ 478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
tesselation.cpp 210.6 KB ​ 5c9ba2   16 years FrederikHeber MEMLEAK: Tesselation::CorrectAllDegeneratedPolygons() forgot to remove …
stackclass.hpp 8.0 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
ReMapDBondFileFromXYZ.py 5.9 KB ​ 3e20fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
periodentafel.hpp 1.4 KB ​ 069034   16 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
periodentafel.cpp 9.9 KB ​ e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
parser.hpp 4.8 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
parser.cpp 47.0 KB ​ 478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
orbitals.db 442 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
moleculelist.cpp 46.7 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
molecule_template.hpp 16.4 KB ​ 14d898   16 years Till Crueger Added methods for querying molecules using descriptors
molecule_pointcloud.cpp 2.1 KB ​ ff4611   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_graph.cpp 60.6 KB ​ 6d0fcaa   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
molecule_geometry.cpp 17.6 KB ​ f78203   16 years FrederikHeber Smaller fixes. - analysis_correlation.cpp: Info objects created at …
molecule_fragmentation.cpp 76.3 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
molecule_dynamics.cpp 34.7 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
molecule.hpp 21.2 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
molecule.cpp 45.4 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
memoryusageobserver.hpp 1.3 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
memoryusageobserver.cpp 2.9 KB ​ 2c69a9   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryallocator.hpp 4.1 KB ​ 2c69a9   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
Makefile.am 5.5 KB ​ f058ef   16 years Till Crueger Added methods to query Molecules by ID
logger.hpp 756 bytes ​ 96d8dc   16 years Saskia Metzler Ticket 43 Create a logging class The verbosity level can now be …
logger.cpp 1.7 KB ​ 548cbf   16 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
log.hpp 272 bytes ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
log.cpp 689 bytes ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
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 2.1 KB ​ a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
linkedcell.cpp 8.9 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
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 ​ 247d49   16 years FrederikHeber Wrapper class for gsl_linalg along with working Unit test. - new …
leastsquaremin.hpp 944 bytes ​ a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
leastsquaremin.cpp 684 bytes ​ a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
joiner.cpp 11.4 KB ​ e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
info.hpp 609 bytes ​ edf611   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
info.cpp 693 bytes ​ edf611   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
helpers.hpp 5.1 KB ​ b53a7e   16 years Till Crueger Added a special class of Actions that take some time.
helpers.cpp 7.6 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
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 1.1 KB ​ 70e11d   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
gslvector.cpp 3.6 KB ​ 7b991d   16 years FrederikHeber FIX - GSLVector::Set() return value was double instead of void. …
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 ​ a7917d   16 years FrederikHeber MEMLEAK: mismatched delete/free, matrix in GSLMatrix::Transpose() was …
graph.hpp 2.9 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
graph.cpp 3.7 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
errorlogger.hpp 811 bytes ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
errorlogger.cpp 2.3 KB ​ 7d1ad9   16 years FrederikHeber bugfix to errorLogger and some error verbosity changes. - BUGFIX: …
ellipsoid.hpp 1.2 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
ellipsoid.cpp 16.6 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
elements.db 4.4 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
element.hpp 1.9 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
element.cpp 1.6 KB ​ 828556   16 years FrederikHeber FIX: constructor of element now is shortened and all its member …
defs.hpp 5.2 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
datacreator.hpp 5.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.cpp 35.6 KB ​ e65cc0   16 years Till Crueger Small fixes
config.hpp 4.5 KB ​ 538744   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
config.cpp 104.2 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
builder.cpp 98.4 KB ​ 4fc41a   15 years Till Crueger Made the UIFactory an instance of the Singleton Pattern
boundary.hpp 2.8 KB ​ 1aa2a5   16 years FrederikHeber FillBoxWithMolecule now allows boundary between filler molecules and …
boundary.cpp 50.1 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
bondgraph.hpp 1.4 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
bondgraph.cpp 5.7 KB ​ 478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
bond.hpp 2.0 KB ​ 1fcedd   16 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bond.cpp 3.6 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
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 ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
atom_particleinfo.hpp 909 bytes ​ 7bfc19   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_particleinfo.cpp 682 bytes ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
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 1.0 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
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 ​ 6d0fcaa   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_bondedparticle.cpp 5.4 KB ​ 6d0fcaa   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_atominfo.hpp 1011 bytes ​ e7e088   16 years Till Crueger Added Descriptor that allows querying of atoms by their type
atom_atominfo.cpp 535 bytes ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
atom.hpp 3.5 KB ​ f058ef   16 years Till Crueger Added methods to query Molecules by ID
atom.cpp 9.5 KB ​ 4c60ef   15 years Till Crueger Added generic singleton Pattern that can be inherited to any class …
analyzer.cpp 33.7 KB ​ e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
analysis_correlation.hpp 5.2 KB ​ 1c7aed   16 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analysis_correlation.cpp 18.9 KB ​ 1c7aed   16 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analysis_bonds.hpp 820 bytes ​ e462b3   16 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
analysis_bonds.cpp 2.4 KB ​ e462b3   16 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
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