source: molecuilder/src@ 5738177

Name Size Rev Age Author Last Change
../
Views 98a2987   15 years Till Crueger Added -Wall flag and fixed several small hickups
unittests 5738177   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
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 1e0785   15 years Till Crueger Improved documentation for Singleton
Menu 98a2987   15 years Till Crueger Added -Wall flag and fixed several small hickups
Legacy 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
Descriptors 5738177   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
Actions 5738177   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
World_calculations.hpp 595 bytes ​ bb89b9   15 years Till Crueger Added overloaded methods for all methods in the world taking an …
World.hpp 7.3 KB ​ 5738177   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
World.cpp 6.3 KB ​ 5738177   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
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   15 years FrederikHeber FIX: operator implementation of Vector algebra was wrong and caused …
vector.cpp 38.8 KB ​ 06e3ff   15 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: …
types.hpp 412 bytes ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
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   15 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   15 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 1.8 KB ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
periodentafel.cpp 11.0 KB ​ d639c7   15 years Till Crueger Fixed memory leak in periodentafel
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 ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
molecule_template.hpp 16.4 KB ​ 14d898   15 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   15 years Till Crueger Added -Wall flag and fixed several small hickups
molecule.cpp 45.4 KB ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
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 5.8 KB ​ 5738177   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
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 272 bytes ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
log.cpp 686 bytes ​ e9f2e1   15 years Till Crueger Made the errorLogger use the new Singleton framework
lists.hpp 4.1 KB ​ 7bfc19   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
lists.cpp 412 bytes ​ 7bfc19   15 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 950 bytes ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
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 5.7 KB ​ 5738177   15 years Till Crueger Added a generic Iterator that can be used to iterate only over certain …
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   15 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 807 bytes ​ e9f2e1   15 years Till Crueger Made the errorLogger use the new Singleton framework
errorlogger.cpp 1.9 KB ​ e9f2e1   15 years Till Crueger Made the errorLogger use the new Singleton framework
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 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 5.0 KB ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
datacreator.hpp 5.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.cpp 35.6 KB ​ e65cc0   15 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 ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
builder.cpp 98.4 KB ​ 5dba7a   15 years Till Crueger Made the periodentafel use STL-containers instead of custom llists
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   15 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom_particleinfo.cpp 682 bytes ​ 98a2987   15 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 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 9.5 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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