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A dynamic list of small jobs that will need doing in Dissolve2 towards the end of the transition to Nodes, but that we don't want to (or can't) do while the old system is still present.
PartialSet averaging is performed (i.e. GRNode::process) by obtaining processing module data from a GenericList item. Instead do this work on an owned PartialSet object.
Nodes should pass on their configuration after processing for use by subsequent nodes, therefore the addition of a addPointerOutput<configuration *> is required for relevant nodes, where they don't already do this
Call CellArray::generate() from node process only when the box has fundamentally changed (excluding scalings) - see
Refactoring the ScatteringMatrix disabled saving of estimated S(Q) and g(r) to the restart file since their storage moved to DoubleKeyedMap. This needs to be reinstated.
The Dissolve2 ToDo!
A dynamic list of small jobs that will need doing in Dissolve2 towards the end of the transition to
Nodes, but that we don't want to (or can't) do while the old system is still present.Serialisablehas a virtualserialise(value, context)but a non-virtualserialise(value)function which causes warnings about hidden functions in the code. Once complete,contextshould no longer be required? #2352MoleculeandLocalMolecule, particularly use ofsetSpecies()which also creates arrays. #2353Forcefield *forcefield_member fromSpecies. #2354Function1DWrapperin favour of an object more compatible with the new system (e.g. remove need for template specialisation when addingParameters etc.) #2355PartialSetaveraging is performed (i.e.GRNode::process) by obtaining processing module data from aGenericListitem. Instead do this work on an ownedPartialSetobject.processingModuleDataidentifying the configuration as a target for the module - rework this in the graph/node framework #2356GenericItem::ProtectedFlag) = true;``` ) - how do we rework this in the graph/node framework? (see)
addPointerOutput<configuration *>is required for relevant nodes, where they don't already do thisCollectorNode#2358getEnumOptionsfor the same underlyingenumnow that we've moved to a concept for this particular solution. We may want to revisit / tidy this a bit. #2359operator==code inimport/data1D.hwhen we have implemented aData1DNode#2360BoundedOptionalParameterandaddBoundedOptionalParameterno longer required since the introduction of theNumbertype #2361fingerprint_s in various classes (e.g.PartialSet) #2362tag_s inData1Dand friends #2363CellArray::generate()from node process only when the box has fundamentally changed (excluding scalings) - seeScatteringMatrixdisabled saving of estimated S(Q) and g(r) to the restart file since their storage moved toDoubleKeyedMap. This needs to be reinstated.PartialSet'sinitialisefunctions can be turned into constructors to tidy up code in various places. #2370const *as outputs and receiveconst *as inputs in specific places (e.g. NeutronSQ receiving the unweightedSQ and GR)? #2371template/algorithms.hup into more specific, smaller units so we don't bloat recompile requirements. #2372addSerialisable(),SerialisableData, withSerialisableParameter<T>for serialisation of data to input file #2373DissolveSystemTest, and remove any test functions relying on the old processingdata object. #2374OptionalPointerParameterinserted in place of an existing edge #2376QuantityRangeclass #2377addSerialisabletemporarily disabled for the ImportConfigurationTrajectoryNode (use of std::streampos as the type offilePosition_, instead ofint- MSVC) #2378speciesDatafunctions for generating i.e. water in the DL_POLY ordering (H,O,H vs O,H,H) #2379SerialisableVectorbase class OR a newaddSerialisableVectorfunction which would allow us to serialise templatedstd::vectorobjects #2381graphData.hfor creating species / graphs - this should be done inside the relevant test fixtures #2382DissolveGrapheach pair potential is retabulated - we can be more clever and have version counters onAtomTypes which we can refer to. #2385AtomTypeparameters needs to signal pair potential regeneration #2389