source: molecuilder/src/builder.cpp

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Diff Rev Age Author Log Message
(edit) @47548d   16 years FrederikHeber Merge branch 'AtomRemoval' Conflicts: molecuilder/src/builder.cpp …
(edit) @1f6efb   16 years FrederikHeber fixed indentation from tabs to two spaces.
(edit) @f39735   16 years FrederikHeber Merge branch 'MultipleMolecules' Conflicts: …
(edit) @560995   16 years FrederikHeber Fix indentation from tabs to two spaces to prepare merging with …
(edit) @1b2aa1   16 years FrederikHeber Fix indentation from tab to two spaces. The trouble was caused at the …
(edit) @3b470f   16 years FrederikHeber Merge branch 'Thermostat' Conflicts: .gitignore Makefile.am …
(edit) @ea9696   16 years FrederikHeber Removing of atoms via command line possible -R switchs allows for the …
(edit) @378e87   16 years FrederikHeber BUGFIX: RemoveAtom() would remove the iterator, molecule::RemoveAtom() …
(edit) @bb12e7   16 years FrederikHeber removed lots of warnings due to unused variables This arose due to …
(edit) @37a050   16 years FrederikHeber fixes due to changes in molecule structure (Center...()) and merge …
(edit) @3021d93   16 years FrederikHeber simple switched order for edit molecule to be in alphabetical ordering
(edit) @c830e8e   16 years FrederikHeber Basic implementation of Multiple molecules. builder.cpp: - …
(edit) @451d7a   17 years FrederikHeber Gaussian basis for MPQC input files can now be specified with -B …
(edit) @f23d7d   17 years FrederikHeber Basis for MPQC can now be specified via command line switch * -B is …
(edit) @e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
(edit) @848729   17 years FrederikHeber Just a temporary commit
(edit) @eec6c8   17 years FrederikHeber Now we also produce Raster3D output files additionally to TecPlot ones …
(edit) @735468   17 years neuen Another update w.r.t. the Tesselation. Some signs switched, but atom …
(edit) @db177a   17 years neuen several changes, now output is created, quality unknown
(edit) @59f86c   17 years FrederikHeber VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
(edit) @f89a9e   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
(edit) @136e89   17 years FrederikHeber ParseCommandLineOptions(): All cases now make thorough checks …
(edit) @5a78f5   17 years FrederikHeber BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
(edit) @b86de7   17 years FrederikHeber BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
(edit) @556157   17 years FrederikHeber thermostats enumerator, necessary variables included in class config, …
(edit) @63b5c31   17 years FrederikHeber Implemented molecule::LinearInterpolationBetweenConfiguration(). …
(edit) @909610   17 years FrederikHeber Basic implementation of Constrained MD is done, missing testing.
(edit) @c99adf   17 years FrederikHeber Constrained Molecular Dynamics: two new functions …
(edit) @55ebd0   17 years FrederikHeber ParseCommandLineOptions(): Command line option "-E" for changing an …
(edit) @79cd79   17 years FrederikHeber new function: molecule::OutputTemperatureFromTrajectories() stores …
(edit) @f9cd68   17 years FrederikHeber BUGFIX: Moved case 'a' in ParseCommandLineOptions() to the …
(edit) @5887ed   17 years FrederikHeber SaveConfig() now also stores an MPQC input file. …
(edit) @55e916   17 years FrederikHeber FIX: ExitFlag not defaults to 0, and set specifically to 1 in the …
(edit) @644ba1   17 years FrederikHeber Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
(edit) @8f8621   17 years FrederikHeber Rename of class vector to Vector to avoid conflict with vector from STL.
(edit) @0a08df   17 years FrederikHeber Scaffold of new function: VerletForceIntegration() - does MD step by …
(edit) @39651f   17 years FrederikHeber Removed Output of parsed elements db (does work well, so not necessary …
(edit) @b3eb8e   17 years FrederikHeber adding atom: element is now first, not last parameter and output …
(edit) @375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
(edit) @d7b1bf   17 years FrederikHeber ParseCommandLineOptions(): new option 'O' centers system at origin …
(edit) @7a40c8   17 years FrederikHeber ParseCommandLineOptions(): BUGFIX - break was missing for case 'n' …
(edit) @1f9f1b   17 years FrederikHeber BUGFIX: If other databases could not be loaded, no error was produced, …
(edit) @0779a9   17 years FrederikHeber some mor changes to fine-tune the cluster generation. Sadly, …
(edit) @3f0c46   17 years FrederikHeber Final touches for Create Clusters in water repetition in …
(edit) @7fcea6   17 years FrederikHeber Smaller fixes CreateClustersinWater is now PrepareClustersinWater (as …
(edit) @e292c10   17 years FrederikHeber VolumeOfConvexEnvelope: Works! VolumeOfConvexEnvelope has been …
(edit) @ffcf49   17 years FrederikHeber fastparse enabled by "-n"
(edit) @32b6dc   17 years FrederikHeber Working version of PAS transformation (tested on C-S-H cluster) and …
(edit) @9e831e   17 years FrederikHeber main(): periode is not printed anymore after parsing cmd options, …
(edit) @8b486e   17 years FrederikHeber renamed ElementsFileName to PathToDatabases, -e now gives path to …
(edit) @5eb05a   17 years FrederikHeber molecule::CreateAdjacencyList() now needs IsAngstroem as parameter …
(edit) @f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
(edit) @3ce105   17 years FrederikHeber command line parsing outsourced to ParseCommandLineOptions(), cases in …
(edit) @0e348e   17 years FrederikHeber main(): typo in Usage message, BUGFIX - command line arguments did not …
(edit) @0716ff4   17 years FrederikHeber MinimumRingSize is now an array over all atoms Each entry in …
(edit) @c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
(edit) @e936b3   17 years FrederikHeber Velocities were not correctly handled, also not in fragments First … non_adaptive_molecuilder
(edit) @c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @9bd230   17 years FrederikHeber changed config file to first argument again and standard config name …
(edit) @584691   17 years FrederikHeber bugfix in main: without arguments, code would crash due to access of …
(edit) @36b128   17 years FrederikHeber Comply with test again: help and version command options exit at once …
(edit) @f5306f   17 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
(edit) @a829d1   17 years FrederikHeber new elementsdb-switch and command line options parsing parts moved …
(edit) @8129de   17 years FrederikHeber Huge rewrite of initial command line parsing config file argument is …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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