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@eb58a7
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16 years |
FrederikHeber |
documentation, some renames (..Triangle.. -> ..Tesselation..) and a …
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@844cf5
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16 years |
FrederikHeber |
Sorted the menu list in ParseCommandLineParamaters() and print volume …
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@70c4567
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16 years |
FrederikHeber |
New function ConvexizeNonconvexEnvelope() to calculate the volume of a …
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@0cf171
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16 years |
FrederikHeber |
BUGFIXes to Find_convex_... and Find_non_convex_... algorithms
- …
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@51abbe
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16 years |
FrederikHeber |
ParseCommandLineOptions(), NonConvex tesselation is now clocked.
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@0ee99dc
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16 years |
FrederikHeber |
BUGFIXES to some vector functions.
- Vector::MakeNormalVector() ... …
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@e0521b
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16 years |
FrederikHeber |
new stream operator with just one parameter and virtual destructor
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@67fced
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16 years |
FrederikHeber |
excluded unimportant stuff, depcomp and install-sh from util
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@609e48
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16 years |
FrederikHeber |
output of terminating special property comment in .r3d file had no "#" …
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@ef5521
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16 years |
FrederikHeber |
BUGFIX: PointCloud implementation in molecule stopped one before last, …
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@0fc0b5
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16 years |
FrederikHeber |
Test case of filling a simulation domain with water included.
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@8f9a8e
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16 years |
FrederikHeber |
FIX: We have to check whether we create a degenerate triangle also on …
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@d93bb24
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16 years |
FrederikHeber |
FillWithMolecule() for testing built into ParseCommandLine()
JansCluster_water
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@7aa922
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16 years |
FrederikHeber |
find_(non)_convex_border TesselStruct is not free'd anymore, …
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@eeefb3
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16 years |
FrederikHeber |
Fixes for concave hull creation
- fixed …
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@04dcc0
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16 years |
FrederikHeber |
Smaller FIXES to molecule class
- new pointer TesselStruct was not …
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@f4a346
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16 years |
FrederikHeber |
Merge branch 'TesselationRefactoring' into ConcaveHull
Conflicts:
…
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@0e2190
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16 years |
FrederikHeber |
Merge branch 'ConcaveHull' of …
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@e8de2e
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16 years |
Saskia Metzler |
Adding functions IsInnerAtom() and IsInnerPoint() which can check …
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@dc162d
|
16 years |
Saskia Metzler |
Compare and output operator for atom takes const argumen
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@a87d5e6
|
16 years |
Saskia Metzler |
new function LinkedCell::GetNeighbourBounds()
- …
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@3219a0
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16 years |
Saskia Metzler |
new function isNull(), output operator takes const argument
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@b65771
|
16 years |
Saskia Metzler |
output operator now takes const argument
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@eb167d
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16 years |
FrederikHeber |
Some minor fixes with regards to what needs to be included where and …
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@4dca8e
|
16 years |
FrederikHeber |
definitions for class element and verbose moved to their own header …
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@e78824
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16 years |
FrederikHeber |
class config definitions moved to their own header file.
NOTE: …
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@834ff3
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16 years |
FrederikHeber |
Huge refactoring of Tesselation routines, but not finished yet.
- new …
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@4e4940
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16 years |
FrederikHeber |
We are one step further in fixing the convex hull: There are two …
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@3dc682
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16 years |
FrederikHeber |
Convex tesselation is now working also for heptan. But the convex hull …
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@da5c7c
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16 years |
FrederikHeber |
New function Vector::NormSquared() and Angle checks whether Norm's are …
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@78b45a
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16 years |
FrederikHeber |
ConvexTesselation working again.
- File was not written, as NULL was …
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@dd69cc
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16 years |
FrederikHeber |
FIX: DetermineCenterOfAll() did point in wrong direction, convex …
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@63443f
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16 years |
FrederikHeber |
BUGFIX: config::Load() added atoms in wrong order, hence resulting in …
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@a0fb02
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16 years |
FrederikHeber |
BUGFIX: ManipulateAtoms() had mol = NULL
- in ManipulateAtoms() the …
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@0ac84df
|
16 years |
FrederikHeber |
BUGFIX: molecule::ReturnFullMatrixforSymmetric had it still all wrong. …
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@53d153
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16 years |
FrederikHeber |
Split VolumeOfConvexEnvelope() into find_convex_border() and …
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@c3a303
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16 years |
FrederikHeber |
Merge branch 'master' into ConcaveHull
Conflicts:
…
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@a048fa
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16 years |
FrederikHeber |
fixed indentation from tabs to two spaces.
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@47548d
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16 years |
FrederikHeber |
Merge branch 'AtomRemoval'
Conflicts:
molecuilder/src/builder.cpp …
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@1f6efb
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16 years |
FrederikHeber |
fixed indentation from tabs to two spaces.
|
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@f39735
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16 years |
FrederikHeber |
Merge branch 'MultipleMolecules'
Conflicts:
…
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@560995
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16 years |
FrederikHeber |
Fix indentation from tabs to two spaces to prepare merging with …
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@1b2aa1
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16 years |
FrederikHeber |
Fix indentation from tab to two spaces.
The trouble was caused at the …
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@307290
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16 years |
FrederikHeber |
Merge branch 'ConstrainedMolecularDynamics'
Conflicts:
…
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@59a745
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16 years |
FrederikHeber |
Merge branch 'test'
Conflicts:
molecuilder/src/analyzer.cpp …
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@3b470f
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16 years |
FrederikHeber |
Merge branch 'Thermostat'
Conflicts:
.gitignore
Makefile.am …
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@09f4dc
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16 years |
FrederikHeber |
Merge branch 'HessianMatrix'
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@2218dca
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16 years |
FrederikHeber |
Merge branch 'GraphRefactoring'
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@c95b69
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16 years |
FrederikHeber |
BUGFIX: Due to stupid mistake, first atom was overlooked in periodic …
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@88b936
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16 years |
FrederikHeber |
new class ConfigFileBuffer and new overloaded function …
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@598f76
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16 years |
FrederikHeber |
BUGFIX: molecule::Output...() routines wrote elements beginning with 0 …
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@22f587
|
16 years |
FrederikHeber |
XYZ and config files now store the atoms in the same order as they are …
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@6fb785
|
16 years |
FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
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@a8c8ba
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16 years |
FrederikHeber |
FIX: Now tries each of the axis direction to find a starting triangle
…
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@8bbe43
|
16 years |
FrederikHeber |
Lots of changes to the number of output messages.
As the finding of …
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@438506
|
16 years |
FrederikHeber |
Fixed all of the remaining memory leaks due to …
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@ab7b5e7
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16 years |
FrederikHeber |
Memory leak fix: ParseCommandLineOptions() and main() free'd mol twice …
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@bd86e8
|
16 years |
FrederikHeber |
Changed the unsatisfactory PathToDatabases construct, removing warning …
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@c12297
|
16 years |
FrederikHeber |
fixed compiler warning: deprecated conversion from string const to …
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@669a7e
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16 years |
FrederikHeber |
fixed compiler warning by changing int to size_t because C++ STL …
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@61e92a
|
16 years |
FrederikHeber |
Removed unneeded variables
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@12cf763
|
16 years |
FrederikHeber |
Removed unnecessary code
- Choose_preferable_third_point()
- already …
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@49c774
|
16 years |
FrederikHeber |
BUGFIX: Memory leak due to special triangles and similar lines in …
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@30212a8
|
16 years |
FrederikHeber |
FIX: CheckLineCriteriaforDegeneratedTriangle contains criteria when we …
TesselationWORKING
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@a811a0
|
16 years |
FrederikHeber |
BUGFIX: Initial edge for starting triangle may be up to TWICE the …
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@d98327
|
16 years |
FrederikHeber |
BUGFIX: LinkedCell list had to created with 2.*RADIUS of sphere
Some …
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@54de04
|
16 years |
FrederikHeber |
BUGFIX: Numerical imprecision forced check of bounds for acos()
…
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@eeae5b
|
16 years |
FrederikHeber |
Cosmetical changes in Find_third_point_for_tesselation() and …
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@d2639f
|
16 years |
FrederikHeber |
All of Saskia Metzler's changes so far to remove bugs from Tesselation …
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@ea9696
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16 years |
FrederikHeber |
Removing of atoms via command line possible
-R switchs allows for the …
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@378e87
|
16 years |
FrederikHeber |
BUGFIX: RemoveAtom() would remove the iterator, molecule::RemoveAtom() …
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@a41b50
|
16 years |
FrederikHeber |
return type of MoleculeListClass::insert is now void instead of bool …
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@bb12e7
|
16 years |
FrederikHeber |
removed lots of warnings due to unused variables
This arose due to …
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@37a050
|
16 years |
FrederikHeber |
fixes due to changes in molecule structure (Center...()) and merge …
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@d618b5
|
16 years |
FrederikHeber |
Lots of bugfixes, some name changes and new functions
BUGFIX:
- …
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@8b05c6
|
16 years |
FrederikHeber |
MoleculeListClass::Enumerate() lists center and size of molecule, fix …
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@899029f
|
16 years |
FrederikHeber |
Framework for embedding one molecule into another, now the embedding …
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@3021d93
|
16 years |
FrederikHeber |
simple switched order for edit molecule to be in alphabetical ordering
|
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@c830e8e
|
16 years |
FrederikHeber |
Basic implementation of Multiple molecules.
builder.cpp:
- …
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@451d7a
|
17 years |
FrederikHeber |
Gaussian basis for MPQC input files can now be specified with -B …
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@f23d7d
|
17 years |
FrederikHeber |
Basis for MPQC can now be specified via command line switch
* -B is …
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@97c751
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17 years |
FrederikHeber |
Chi integration had some copy&paste error
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@e08f45
|
17 years |
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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@dafe43
|
17 years |
FrederikHeber |
Merge ../espack3
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@d3d15c
|
17 years |
FrederikHeber |
Find_non_convex_border(): calls CreateAdjacencyList() to fill bond list
|
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@95183e
|
17 years |
FrederikHeber |
New file and class LinkedCell that contains the linked cell algorithms …
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@848729
|
17 years |
FrederikHeber |
Just a temporary commit
|
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@3d9045
|
17 years |
FrederikHeber |
Merge branch 'ConcaveHull' of …
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@eec6c8
|
17 years |
FrederikHeber |
Now we also produce Raster3D output files additionally to TecPlot ones …
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@2ac928
|
17 years |
neuen |
fancy commit
|
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@fe3c9a
|
17 years |
FrederikHeber |
Merge branch 'ConcaveHull' of …
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@07c050
|
17 years |
FrederikHeber |
Cleaned up all debugging output
|
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@56a489
|
17 years |
neuen |
BallAngel enhanced, added new alternative direction for issues with …
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@edf4a0
|
17 years |
neuen |
Switched choice process to Ball angle completely.
Problem remains. …
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@2b7a1a
|
17 years |
neuen |
First change to Ball angle as criteria, however, change sucks.
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@87c8e7
|
17 years |
neuen |
Solved possible problem with Second quadrant overhaul
|
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@313dff
|
17 years |
neuen |
Tesselation starts to look good, minor discrepancies are still there …
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@5a447f
|
17 years |
neuen |
Atom indices are now correctly processed.
|
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@735468
|
17 years |
neuen |
Another update w.r.t. the Tesselation.
Some signs switched, but atom …
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@db177a
|
17 years |
neuen |
several changes, now output is created, quality unknown
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