source: molecuilder/src@ 3db67e

Name Size Rev Age Author Last Change
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Actions 3db67e   15 years Till Crueger FIX: repaired some access violation of STL-iterators in Observer and …
Descriptors e7e088   15 years Till Crueger Added Descriptor that allows querying of atoms by their type
Legacy 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
Menu 1f137d   16 years Till Crueger Transitioned EditMoleculesMenu to new menu structure
Patterns 3db67e   15 years Till Crueger FIX: repaired some access violation of STL-iterators in Observer and …
test 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
UIElements 181488   16 years Till Crueger Added a directory to quarantine files that should be completely …
unittests 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
Views da09909   16 years Till Crueger Improved documentation for menu framework.
analysis_bonds.cpp 2.4 KB ​ e462b3   16 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
analysis_bonds.hpp 820 bytes ​ e462b3   16 years FrederikHeber Two new bond analysis functions. - GetMaxMinMeanBondCount() - …
analysis_correlation.cpp 18.9 KB ​ 1c7aed   16 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analysis_correlation.hpp 5.2 KB ​ 1c7aed   16 years FrederikHeber Output....Correlation() don't prepend header line with '#', BinData() …
analyzer.cpp 33.7 KB ​ e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
atom.cpp 9.2 KB ​ 7bfc19   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom.hpp 3.3 KB ​ 7bfc19   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_atominfo.cpp 528 bytes ​ e7e088   15 years Till Crueger Added Descriptor that allows querying of atoms by their type
atom_atominfo.hpp 1011 bytes ​ e7e088   15 years Till Crueger Added Descriptor that allows querying of atoms by their type
atom_bondedparticle.cpp 5.4 KB ​ 6d0fcaa   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
atom_bondedparticle.hpp 1.3 KB ​ 6d0fcaa   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
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 1.0 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
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 682 bytes ​ 7bfc19   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_particleinfo.hpp 909 bytes ​ 7bfc19   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_trajectoryparticle.cpp 9.7 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
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 ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
bond.hpp 2.0 KB ​ 1fcedd   16 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bondgraph.cpp 5.7 KB ​ 478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
bondgraph.hpp 1.4 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
boundary.cpp 50.1 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
boundary.hpp 2.8 KB ​ 1aa2a5   16 years FrederikHeber FillBoxWithMolecule now allows boundary between filler molecules and …
builder.cpp 98.3 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
config.cpp 104.1 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
config.hpp 4.5 KB ​ 538744   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
datacreator.cpp 35.6 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
datacreator.hpp 5.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
defs.hpp 5.1 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
element.cpp 1.5 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
element.hpp 1.9 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
elements.db 4.4 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 16.6 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
ellipsoid.hpp 1.2 KB ​ 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: …
errorlogger.hpp 811 bytes ​ 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 …
graph.hpp 2.9 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
gslmatrix.cpp 7.2 KB ​ 9291f85   16 years FrederikHeber Added Determinant() function to class GSLMatrix. - new function …
gslmatrix.hpp 1.4 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. …
gslvector.hpp 1.1 KB ​ 70e11d   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
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 7.6 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
helpers.hpp 5.1 KB ​ b53a7e   16 years Till Crueger Added a special class of Actions that take some time.
info.cpp 693 bytes ​ edf611   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
info.hpp 609 bytes ​ edf611   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
joiner.cpp 11.4 KB ​ e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
leastsquaremin.cpp 684 bytes ​ a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
leastsquaremin.hpp 944 bytes ​ a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
linearsystemofequations.cpp 3.6 KB ​ 247d49   16 years FrederikHeber Wrapper class for gsl_linalg along with working Unit test. - new …
linearsystemofequations.hpp 1.1 KB ​ 70e11d   16 years FrederikHeber Inclusion of config.h was missing. This caused a bug with GSL's …
linkedcell.cpp 8.9 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
linkedcell.hpp 2.1 KB ​ a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
lists.cpp 412 bytes ​ 7bfc19   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
lists.hpp 4.1 KB ​ 7bfc19   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
log.cpp 689 bytes ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
log.hpp 272 bytes ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
logger.cpp 1.7 KB ​ 548cbf   16 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
logger.hpp 756 bytes ​ 96d8dc   16 years Saskia Metzler Ticket 43 Create a logging class The verbosity level can now be …
Makefile.am 5.4 KB ​ a1a532   15 years Till Crueger moved Iterators for the World to a seperate file
memoryallocator.hpp 4.1 KB ​ 2c69a9   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryusageobserver.cpp 2.9 KB ​ 2c69a9   16 years FrederikHeber cstdlib header was missing, necessary for free, malloc and calloc …
memoryusageobserver.hpp 1.3 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule.cpp 45.3 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
molecule.hpp 21.2 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
molecule_dynamics.cpp 34.6 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
molecule_fragmentation.cpp 76.3 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
molecule_geometry.cpp 17.6 KB ​ f78203   16 years FrederikHeber Smaller fixes. - analysis_correlation.cpp: Info objects created at …
molecule_graph.cpp 60.6 KB ​ 6d0fcaa   16 years FrederikHeber Possibility to store all bonds to file added. So far we only could …
molecule_pointcloud.cpp 2.1 KB ​ ff4611   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
molecule_template.hpp 16.3 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
moleculelist.cpp 46.7 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
orbitals.db 442 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 47.0 KB ​ 478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
parser.hpp 4.8 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
periodentafel.cpp 9.9 KB ​ e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
periodentafel.hpp 1.4 KB ​ 069034   16 years FrederikHeber class config, ConfigFileBuffer, periodentafel and Vector are …
ReMapDBondFileFromXYZ.py 5.9 KB ​ 3e20fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
stackclass.hpp 8.0 KB ​ 418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
tesselation.cpp 210.5 KB ​ 478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
tesselation.hpp 15.0 KB ​ 478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
tesselationhelpers.cpp 40.4 KB ​ 49d3e1e   16 years FrederikHeber Small fixes to make checks working again. - Tesselations tests 13 and …
tesselationhelpers.hpp 3.8 KB ​ ff4611   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
valence.db 1.5 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 38.9 KB ​ dbd19f   16 years Till Crueger Added possibility to query doubles and vectors using dialogs.
vector.hpp 4.0 KB ​ dbd19f   16 years Till Crueger Added possibility to query doubles and vectors using dialogs.
verbose.cpp 2.2 KB ​ edf611   16 years FrederikHeber New Info class that contains a global verbosity level, increased per …
verbose.hpp 1.4 KB ​ 548cbf   16 years FrederikHeber BUGFIX: Output is again indented, errorLogger prefixes according to …
version.h 98 bytes ​ 0af58f   16 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
World.cpp 4.9 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
World.hpp 6.7 KB ​ 8d9d38   15 years Till Crueger Made the world solely responsible for creating and erasing molecules.
World_calculations.hpp 595 bytes ​ bb89b9   15 years Till Crueger Added overloaded methods for all methods in the world taking an …
WorldIterators.cpp 1.7 KB ​ a1a532   15 years Till Crueger moved Iterators for the World to a seperate file
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