source: molecuilder/src@ 98a2987

Name Size Rev Age Author Last Change
../
Views 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
unittests 8d9d38   16 years Till Crueger Made the world solely responsible for creating and erasing molecules.
UIElements 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
test 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
Patterns 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
Menu 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
Legacy 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
Descriptors 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
Actions 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
WorldIterators.cpp 1.7 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
World_calculations.hpp 595 bytes ​ bb89b9   16 years Till Crueger Added overloaded methods for all methods in the world taking an …
World.hpp 6.7 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
World.cpp 4.9 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
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 ​ dbd19f   16 years Till Crueger Added possibility to query doubles and vectors using dialogs.
vector.cpp 38.9 KB ​ dbd19f   16 years Till Crueger Added possibility to query doubles and vectors using dialogs.
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 210.5 KB ​ 478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
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 ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
molecule_template.hpp 16.3 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
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 ​ 8d9d38   16 years Till Crueger Made the world solely responsible for creating and erasing molecules.
molecule_dynamics.cpp 34.6 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
molecule.hpp 21.2 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
molecule.cpp 45.3 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
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 5.4 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
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 ​ 9291f85   16 years FrederikHeber Added Determinant() function to class GSLMatrix. - new function …
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 1.5 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
defs.hpp 5.1 KB ​ 33bc66   16 years Till Crueger Changed the type of AtomIds and MoleculeIds to an opaque type
datacreator.hpp 5.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.cpp 35.6 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
config.hpp 4.5 KB ​ 538744   16 years Till Crueger Moved saveConfig method from oldmenu to a method inside config class
config.cpp 104.1 KB ​ 8d9d38   16 years Till Crueger Made the world solely responsible for creating and erasing molecules.
builder.cpp 98.3 KB ​ 8d9d38   16 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 …
boundary.cpp 50.1 KB ​ 98a2987   16 years Till Crueger Added -Wall flag and fixed several small hickups
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 528 bytes ​ e7e088   16 years Till Crueger Added Descriptor that allows querying of atoms by their type
atom.hpp 3.3 KB ​ 7bfc19   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
atom.cpp 9.2 KB ​ 7bfc19   16 years Till Crueger Made the world solely responsible for creating and destroying atoms.
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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