source: molecuilder/src@ 6250e5

Name Size Rev Age Author Last Change
../
test 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
unittests 6250e5   15 years FrederikHeber Enhanced CountHydrogenBridgeBonds() a bit. - new functions …
analysis_bonds.cpp 11.0 KB ​ 6250e5   15 years FrederikHeber Enhanced CountHydrogenBridgeBonds() a bit. - new functions …
analysis_bonds.hpp 1.3 KB ​ 794482   15 years FrederikHeber Moved functions CountBondsOfTwo(), CountBondsOfThree() and …
analysis_correlation.cpp 19.2 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
analysis_correlation.hpp 5.2 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
analyzer.cpp 33.8 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
atom.cpp 8.6 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom.hpp 2.2 KB ​ 543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
atom_atominfo.cpp 257 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_atominfo.hpp 940 bytes ​ 2e2a70   16 years FrederikHeber Refactored atom.cpp into multiple files. After the class atom was …
atom_bondedparticle.cpp 5.5 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
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 576 bytes ​ 94d0ad   16 years FrederikHeber Begun with ticket #38 (make const what is const). - basically all …
atom_particleinfo.hpp 878 bytes ​ 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_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 ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
bond.hpp 2.0 KB ​ 1fcedd   16 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bondgraph.cpp 5.8 KB ​ 794482   15 years FrederikHeber Moved functions CountBondsOfTwo(), CountBondsOfThree() and …
bondgraph.hpp 1.6 KB ​ 794482   15 years FrederikHeber Moved functions CountBondsOfTwo(), CountBondsOfThree() and …
boundary.cpp 50.3 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
boundary.hpp 2.8 KB ​ 850e50   15 years FrederikHeber Filling has a MaxDistance, somes changes to the Correlation Analysis. …
builder.cpp 117.7 KB ​ 794482   15 years FrederikHeber Moved functions CountBondsOfTwo(), CountBondsOfThree() and …
config.cpp 100.5 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
config.hpp 4.4 KB ​ 486aa5   16 years FrederikHeber Added config::SavePDB() and config::SaveMPQC(). - note: for CODICE we …
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 4.8 KB ​ 6acc8e4   15 years FrederikHeber Shifted BONDTHRESHOLD from defs.hpp over to bondgraph.hpp and lowered …
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 ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
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 7.7 KB ​ b1d8ab5   15 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
gslvector.hpp 1.8 KB ​ b1d8ab5   15 years FrederikHeber Added operators and state checkers to GSLVector. - added operators …
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 ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
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 9.0 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
linkedcell.hpp 2.1 KB ​ a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
lists.hpp 3.7 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
log.cpp 1.5 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
log.hpp 323 bytes ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
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 3.0 KB ​ 9565ec   15 years FrederikHeber singleton class World introduced, contains only cell_size from class …
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 44.1 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
molecule.hpp 20.1 KB ​ 31ccb6   15 years FrederikHeber molecule::StoreAdjacencyToFile() and molecule::StoreBondsToFile() now …
molecule_dynamics.cpp 34.7 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
molecule_fragmentation.cpp 76.6 KB ​ 31ccb6   15 years FrederikHeber molecule::StoreAdjacencyToFile() and molecule::StoreBondsToFile() now …
molecule_geometry.cpp 17.8 KB ​ 9565ec   15 years FrederikHeber singleton class World introduced, contains only cell_size from class …
molecule_graph.cpp 60.8 KB ​ 31ccb6   15 years FrederikHeber molecule::StoreAdjacencyToFile() and molecule::StoreBondsToFile() now …
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 44.7 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
orbitals.db 442 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 47.2 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
parser.hpp 4.8 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
periodentafel.cpp 9.9 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
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 ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
tesselation.cpp 212.4 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
tesselation.hpp 15.1 KB ​ f7b476   15 years FrederikHeber New class TriangleIntersection List and (hopefully) final fix of …
tesselationhelpers.cpp 40.5 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
tesselationhelpers.hpp 3.8 KB ​ ff4611   16 years FrederikHeber Attempt to fix the embedding. Basically it would be working, but …
triangleintersectionlist.cpp 6.1 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
triangleintersectionlist.hpp 1.6 KB ​ f7b476   15 years FrederikHeber New class TriangleIntersection List and (hopefully) final fix of …
valence.db 1.5 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 39.6 KB ​ 12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
vector.hpp 4.1 KB ​ c0c33f   15 years FrederikHeber Added Vector Copy constructors, Vector::GetDistanceVectorToPlane() and …
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 1.3 KB ​ f87c2a   15 years FrederikHeber BUGFIX: DefaultName of molecule was too small an array. - We saw …
World.hpp 772 bytes ​ a83171   15 years FrederikHeber Default molecule name can be set via command line, BUGFIX: …
  • Property mode set to 040000
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