source: molecuilder/src/moleculelist.cpp

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Diff Rev Age Author Log Message
(edit) @1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
(edit) @7d1633   15 years FrederikHeber Made some remaining cout's "info Log() << Verbose(.)"'s ... - changes …
(edit) @12f57b   15 years FrederikHeber Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - …
(edit) @328418d   15 years FrederikHeber BUGFIX: MoleculeListClass::DissectMoleculeIntoConnectedSubgraphs() - …
(edit) @a83171   15 years FrederikHeber Default molecule name can be set via command line, BUGFIX: …
(edit) @9565ec   15 years FrederikHeber singleton class World introduced, contains only cell_size from class …
(edit) @478683   16 years FrederikHeber GetDistanceToSurface() separated, filling now with water instead of …
(edit) @e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
(edit) @281324   16 years FrederikHeber Merge branch 'FixTestSuite' into FixDegeneratedTesselation
(edit) @16f34d   16 years FrederikHeber Fixing the testsuite. - Putting performCriticalExit() everywhere …
(edit) @cc9225   16 years FrederikHeber Fixes and naming of final Tecplot output file is now molecule name. - …
(edit) @3d4969   16 years FrederikHeber Fixing ticket #18. - each eLog() << Verbose(0) is now followed by …
(edit) @418117a   16 years FrederikHeber Verbosity corrected for ERROR and WARNING - present ERROR and WARNING …
(edit) @486aa5   16 years FrederikHeber Added config::SavePDB() and config::SaveMPQC(). - note: for CODICE we …
(edit) @543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
(edit) @c1b76e   16 years FrederikHeber config::Load() refactored: Dissection into connected subgraphs -> …
(edit) @08b88b   16 years FrederikHeber Fixing not created adjacency list, partially fixing subgraph …
(edit) @8bc524   16 years FrederikHeber Several memory bugfixes (thx valgrind). - main() - shortened case …
(edit) @df0520   16 years FrederikHeber Small changes. - VolumeOfConvexEnvelope() - setprecision corrected - …
(edit) @a9b2a0a   16 years FrederikHeber Huge refactoring to make const what is const (ticket #38), continued. …
(edit) @872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
(edit) @17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
(edit) @f92d00   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
(edit) @8afe31   16 years FrederikHeber Merge branch 'ConcaveHull' into ConvexHull Conflicts: .gitignore …
(edit) @606dfb   16 years FrederikHeber Implemenation of embedding merge, untested. LinearInterpolation now …
(edit) @390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
(edit) @e78824   16 years FrederikHeber class config definitions moved to their own header file. NOTE: …
(edit) @f39735   16 years FrederikHeber Merge branch 'MultipleMolecules' Conflicts: …
(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) @a41b50   16 years FrederikHeber return type of MoleculeListClass::insert is now void instead of bool …
(edit) @8b05c6   16 years FrederikHeber MoleculeListClass::Enumerate() lists center and size of molecule, fix …
(edit) @899029f   16 years FrederikHeber Framework for embedding one molecule into another, now the embedding …
(edit) @c830e8e   16 years FrederikHeber Basic implementation of Multiple molecules. builder.cpp: - …
(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) @f89a9e   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
(edit) @372c4cd   17 years FrederikHeber BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
(edit) @14178b   17 years FrederikHeber BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
(edit) @5a78f5   17 years FrederikHeber BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
(edit) @b86de7   17 years FrederikHeber BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
(edit) @63b5c31   17 years FrederikHeber Implemented molecule::LinearInterpolationBetweenConfiguration(). …
(edit) @ff74f7   17 years FrederikHeber config::SaveMPQC() included in headers and used in …
(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) @db3ea3   17 years FrederikHeber BIG change: Hcorrection included and bugfix of analyzer (wrt forces) … JoinAnalysis_works_for_forces
(edit) @b73d28   17 years FrederikHeber OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem …
(edit) @1f9f1b   17 years FrederikHeber BUGFIX: If other databases could not be loaded, no error was produced, …
(edit) @eefb8e   17 years FrederikHeber OutputConfigForListOfFragments(): return of …
(edit) @5063f1   17 years FrederikHeber bit more verbosity on the FragmentNumber
(edit) @f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
(edit) @2700f5e   17 years FrederikHeber TranslateIndicesToGlobalIDs() did not check whether FragmentList.. …
(edit) @a3ff7b2   17 years FrederikHeber molecule::CheckOrderAtSite() now interprets negative Orders as …
(edit) @d88597   17 years FrederikHeber new function molecule::CreateMappingLabelsToConfigSequence() creates …
(edit) @2b79c3   17 years FrederikHeber new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in …
(edit) @84e88a   17 years FrederikHeber new function FillListOfLocalAtoms() checks whether List needs filling …
(edit) @255d13   17 years FrederikHeber FillBondStructureFromReference: previous == NULL was bad idea, new …
(edit) @b8eb3a   17 years FrederikHeber new function MoleculeLeafClass::FillBondStructureFromReference that …
(edit) @115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
(edit) @c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
(edit) @c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @7b1cea   17 years FrederikHeber configname is also stored in config structure, GetDefaultPath by …
(edit) @e565a8   17 years FrederikHeber removed some output lines (commented-out) mostly in …
(edit) @d982bb   17 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
(edit) @23409a   17 years FrederikHeber OutputConfigForListOfFragments(): various ofstream gathered into a …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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