source: src

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(edit) @82e5fb   5 years frederik.heber Added option error-file to fit potential actions. - DOCU: Added … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @889067e   5 years frederik.heber Added force-overwrite to OutputAsAction. - DOCU: Also added … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @4b2207   5 years frederik.heber FIX: SaveEnergiesAction did not use correct units. - temperature was … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @20fc6f   5 years frederik.heber FIX: PotentialTrainer always ignored take-best-of param. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @9b0dcd   5 years frederik.heber Added potential-list argument to GeneratePotentialsAction. - DOCU: … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c98620   5 years frederik.heber FIX: StreamFactory did not set BindingModel. - we streamed into a … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @698185   5 years frederik.heber FIX: Smaller fixes to CompoundPotential. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @55c494   5 years frederik.heber Added GeneratePotentialsAction. - this generates all potential … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c4afdf3   5 years frederik.heber Extended BindingModel by comparators. - this allows placing them in … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @3f8238   5 years frederik.heber Added number of particle types getter to EmpiricalPotential. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0c8989   5 years frederik.heber Enhanced assert message for IndexedVectors. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @923ce2   5 years frederik.heber Added get_masses to python functionality. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ecc050   5 years frederik.heber pyMoleCuilder's wait() has return value. - tells whether actions have … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @8c9cce   5 years frederik.heber Numpy exporters are fully operational. - TESTS: added test on working … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @7ca7d5d   5 years frederik.heber Adding NUMPY cppflags, ldflags, and libs. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @7b1824   5 years frederik.heber Exporting numpy getter/setter for positions, velocities, forces. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @6b7765   5 years frederik.heber Added small lib to capture stdout and stderr in jupyter. - we need to … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @999eaf   5 years frederik.heber Added EvaluateStabilityAction to estimate a molecule's stability. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5aa337   5 years frederik.heber FIX: HomologyGraph did not heed bond degree correctly. - the graph … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @564f17   5 years frederik.heber Extended HomologyContainer::value_t by fragment energy. - renamed … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @e0e77e   5 years frederik.heber Switch off defragmenting of World's atomic id pool. - with increased … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @2390e6   5 years frederik.heber SaturateAction may use outer shell information. - when considering … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @87c1cc   5 years frederik.heber FIX: NotAtomByElementAction used atom ptr instead of ids for undo state. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @d54e37   5 years frederik.heber FIX: PopAtomAction must not store atom ptr but atom ids for undoing. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @7df863   5 years frederik.heber Added repr to all boost python vector instances. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @7d2ee1   5 years frederik.heber ActionHistory's marked states is now a stack. - i.e. multiple marks … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0fbea3   5 years frederik.heber FIX: set all analysis actions hasUndo to false. - none of these … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0ec9f5   5 years frederik.heber Added UndoMarkAction. NOTE: This action is necessary as not all … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5061d9   5 years frederik.heber Added action to print selected atoms as graph6 string. - added … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @cd79d0   5 years frederik.heber Undo and Redo state debug info about involved action. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0a1461   5 years frederik.heber FIX: Polyhedra of N=3 did not rescale to bondlength in 2nd comp. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5196ca   5 years frederik.heber Making out-of-bounds access in Element's tables more explicit. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ff2c52   5 years frederik.heber ParseHomologies action lists values and their energy range per key. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @9171d8   5 years frederik.heber Using lowest contribution found in homology container. - also listing … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @1be100   5 years frederik.heber FIX: Several small errors in Graph6Reader. - off-by-one error with … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @d951a5   5 years frederik.heber FIX: Small changes to ChemicalSpaceEvaluatorAction. - discarding … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0f9eb0   5 years frederik.heber Modified fstream checks to good() or eof(). - not using != or == NULL. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @49874c   5 years frederik.heber FIX: Needed to remove some boost::cref in ..Descriptors. - gcc … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c30959   5 years frederik.heber BondAddAction also adds to molecule. - NOTE: This basically does … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @e70818   5 years frederik.heber Added getSelectedAtomPositions() python function. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @5fa1e86   5 years frederik.heber Added BondifyAction. - this allows to add non-hydrogen bonds and is … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @51d384a   5 years frederik.heber Added BondedParticle::IsBondedTo that uses current worldtime. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ea30e6   5 years frederik.heber Added python getters for selected atom ids and elements. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @38bcbe   5 years frederik.heber StretchBondAction will used tabled distances when given distance is … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @4de4f6   5 years frederik.heber Added AtomBondNeighbors selection action. - DOCU: Added to userguide. … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @9f55b9   5 years frederik.heber Extracted functor StretchBondUtil from StretchBondAction. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @f3eb6a   5 years frederik.heber FIX: LinkedCell_model executes deletes right away. - we use the … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ef0f8f   5 years frederik.heber LinkCell model has name on update for debugging. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @d9e1d1   5 years frederik.heber Extending PairCorrelation to correlate element and set of atoms. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @addb51   5 years frederik.heber Add action to clear fragmentation state. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @0ad4781   5 years frederik.heber Added action to randomly select a set of atoms. - needed to make new … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @3f5b0a   5 years frederik.heber Added mutex on changes_present in GLWorldView. - this should prevent … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @b0060a   5 years frederik.heber Making test code python2&3 compatible. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @ba49d8   5 years frederik.heber Removing Ambient and Specular color from Qt4 atoms. - this way the … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @da30ddf   5 years frederik.heber FIX: tooltip in Qt4 menu caused sigsev. - I don't know why it … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @61cc0f   5 years frederik.heber Enhanced verbosity of FragmentationAutomation. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @d40189   5 years frederik.heber OutputTemperature -> OutputEnergies, SaveTemperature -> SaveEnergies. … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @cbbb6a   5 years frederik.heber FIX: AnalyseFragmentationResultsAction ignored prefix mostly. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @26062f   5 years frederik.heber StoreSaturatedFragmentAction may now export to FragmentQueue as well. … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @b56827   5 years frederik.heber Program_options 1.63 behavior breaks. - in program_options with 1.63 … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @1ca493a   6 years frederik.heber Allowing python3 usage. - Init function name changes on python2/3. - … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @912a6f   6 years frederik.heber Adapted to boost 1.64. - need array_wrapper.hpp when using … Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @4045d4   6 years frederik.heber FIX: libMolecuilderJobs had hard-coded boost_serialization dep. Candidate_v1.7.0 Candidate_v1.7.1 stable
(edit) @c52abd   8 years frederik.heber Added unit test for Graph6Reader. Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator stable
(edit) @99c705   8 years frederik.heber ChemicalSpaceEvaluator working for graph with 2 nodes. Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator stable
(edit) @f5ea10   8 years frederik.heber Added Graph6Reader, extended BoostGraphCreator, added … Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator stable
(edit) @8d56a6   8 years frederik.heber Merge branch 'TremoloParser_IncreasedPrecision' into Candidate_v1.6.1 … Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator stable
(edit) @3e334e   8 years frederik.heber Merge branch 'AutomationFragmentation_failures' into Candidate_v1.6.1 Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator stable
(edit) @0682c2   8 years frederik.heber Excluded hydrogens due to their small mass from spreading updates. - … Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph stable
(edit) @bd19c1   8 years frederik.heber Capping BB update step at 0.2 and general BB stepwidth at maximum of … Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion stable
(edit) @06536b   8 years frederik.heber annealWithBondGraph_BarzilaiBorwein() is using getBBStepWidth(), too. Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion stable
(edit) @b3aaf4   8 years frederik.heber Preventing cancelling updates for optimization with bond graph. - we … Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion stable
(edit) @883d98   8 years frederik.heber FIX: Removed deltat reduction from anneal_BarzilaiBorwein() as it … Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion stable
(edit) @a6c11a   8 years frederik.heber All failures in FragmentationAutomation are explained by log statements. AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator stable
(edit) @70caa3   8 years frederik.heber FIX: FormatParserStorage would open new streams per SaveAll(). - we … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion StoppableMakroAction stable
(edit) @4b2adf   8 years frederik.heber ForceAnnealiing now returns bool to indicate stop condition for … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion StoppableMakroAction stable
(edit) @e3ce0e   8 years frederik.heber MakroAction allows getting the internal ActionSequence's current step. AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion StoppableMakroAction stable
(edit) @559293   8 years frederik.heber ActionQueue has predicates to check if current Action is Process or … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion StoppableMakroAction stable
(edit) @646f73   8 years frederik.heber annealWithBondGraph_..() prints the largest update on default … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion StoppableMakroAction stable
(edit) @83956e   8 years frederik.heber Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion StoppableMakroAction stable
(edit) @fba720   8 years frederik.heber Increased output precision in tremolo's data files to 10 digits. - … Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator TremoloParser_IncreasedPrecision stable
(edit) @e7ad08   8 years frederik.heber Python interface now converts dashes in tokens to underscores, … Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator PythonUI_with_named_parameters TremoloParser_IncreasedPrecision stable
(edit) @8819d2   8 years frederik.heber FIX: GLWorldView no longer caught changes after deactivating DreiBein. … Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Gui_displays_atomic_force_velocity PythonUI_with_named_parameters TremoloParser_IncreasedPrecision stable
(edit) @2c97ad   8 years frederik.heber QtTimeLine has an additional QSpinBox. Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Gui_displays_atomic_force_velocity PythonUI_with_named_parameters TremoloParser_IncreasedPrecision stable
(edit) @8c5e2a   8 years frederik.heber FIX: QTimeLine now exactly controls world time. Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Gui_displays_atomic_force_velocity PythonUI_with_named_parameters TremoloParser_IncreasedPrecision stable
(edit) @8ac6d0e   8 years frederik.heber FIX: atominfo now provides correct TrajectoryUpdate notifications. Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Gui_displays_atomic_force_velocity PythonUI_with_named_parameters TremoloParser_IncreasedPrecision stable
(edit) @897a01   8 years frederik.heber Arrows display velocity and force of each atom. Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Gui_displays_atomic_force_velocity PythonUI_with_named_parameters TremoloParser_IncreasedPrecision stable
(edit) @8450da   8 years frederik.heber ForceAnnealing functions now have better readable time step variables. … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @0c4f24   8 years frederik.heber anneal() returns maxComponents, does not neet _offset. AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @90050b   8 years frederik.heber Center of weight translation removed from GatheredUpdates. AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @07d4b1   8 years frederik.heber BondVectors::getRemnant...() now requires atom's gradient. - No more … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @f433ec   8 years frederik.heber We now obtain weights via levmar minimization. - this should yield … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @7b4e67   8 years frederik.heber Added failing weights test case to BondVectors. - TESTFIX: Marked … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @c1c6cb   8 years frederik.heber Added unit tests for BondVectors. - Added tests on up-to-date … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @825d33   8 years frederik.heber Extracted calculation of weights per atom into BondVectors. AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @9861d0   8 years frederik.heber BondVectors now return subset of BondVectors for a given atom. - … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @2f3905   8 years frederik.heber Fixing annealWithBondgraph(). AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @be729b   8 years frederik.heber ForceAnnealing::anneal() now only once reduces deltat. - TESTFIX: … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @6458e7   8 years frederik.heber ForceAnnealing can now be used either atom- or bond-centered. - atom … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
(edit) @77d0cd   8 years frederik.heber ForceAnnealing now uses BondVectors to optimize the structure from the … AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 Candidate_v1.7.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
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