source: molecuilder/src/molecules.hpp

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Diff Rev Age Author Log Message
(edit) @79cd79   17 years FrederikHeber new function: molecule::OutputTemperatureFromTrajectories() stores …
(edit) @d473c3   17 years FrederikHeber BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
(edit) @dfc1c7   17 years FrederikHeber moved all definitions from boundary.hpp to molecules.hpp, and renamed …
(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) @67f102   17 years FrederikHeber config::Save() and config::Load() parse MD steps into and out of …
(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) @7670cab   17 years FrederikHeber new test function CheckForConnectedSubgraph() and bigger rewrite of …
(edit) @126934   17 years FrederikHeber CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms …
(edit) @747b10   17 years FrederikHeber CheckOrderAtSite: BUGFIX - Added MinimumRingSize to parameter list, as …
(edit) @db3ea3   17 years FrederikHeber BIG change: Hcorrection included and bugfix of analyzer (wrt forces) … JoinAnalysis_works_for_forces
(edit) @ed5f58   17 years FrederikHeber class vector was wrongly still in molecules.hpp instead of vector.hpp
(edit) @375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
(edit) @e292c10   17 years FrederikHeber VolumeOfConvexEnvelope: Works! VolumeOfConvexEnvelope has been …
(edit) @2259f4   17 years FrederikHeber VolumeOfConvexEnvelope() finished and tested with SiOH4, …
(edit) @32b6dc   17 years FrederikHeber Working version of PAS transformation (tested on C-S-H cluster) and …
(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) @725869   17 years FrederikHeber new header file for the vector class, new operators +=,*=,*,+
(edit) @0716ff4   17 years FrederikHeber MinimumRingSize is now an array over all atoms Each entry in …
(edit) @a3ff7b2   17 years FrederikHeber molecule::CheckOrderAtSite() now interprets negative Orders as …
(edit) @461e93   17 years FrederikHeber molecule::CheckOrderAtSite() returns bool and used as threshold …
(edit) @d88597   17 years FrederikHeber new function molecule::CreateMappingLabelsToConfigSequence() creates …
(edit) @2b79c3   17 years FrederikHeber new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in …
(edit) @169b24   17 years FrederikHeber new functions MoleculeLeafClass::AssignKeySetsToFragment() and …
(edit) @7b80a5   17 years FrederikHeber new functions MoleculeLeafClass::Count() and …
(edit) @9c3496   17 years FrederikHeber new function molecule::CheckOrderAtSite and …
(edit) @a01955   17 years FrederikHeber rewritten CyclicStructureAnalysis(): uses DFS spanning tree and …
(edit) @d50d2a   17 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
(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) @307fd1   17 years FrederikHeber Store/CheckAdj...() now also incorporate bond order to check against.
(edit) @7b1cea   17 years FrederikHeber configname is also stored in config structure, GetDefaultPath by …
(edit) @f5306f   17 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
(edit) @661288   17 years FrederikHeber Atoms in the fragments in the configs are again ordered as first …
(edit) @34d37c   17 years FrederikHeber storing and comparing Adjacency outsourced into two new functions. …
(edit) @2614f83   17 years FrederikHeber FragmentMolecule(): Adjacency store/check and parsing of KeySetFile …
(edit) @c72cbe   17 years FrederikHeber Load/StorePeriodentafel(): filename as parameter, if NULL default name …
(edit) @77da65   17 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
(edit) @090299   17 years FrederikHeber molecuilder reads and stored ion velocities Class atom has new …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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