Activity for Vincent Favre-Nicolin
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Vincent Favre-Nicolin imported Files
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Manual
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Manual
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Manual
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Installation
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Installation
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Installation
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Installation
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Installation
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Installation
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Molecule: avoid infinite loop between RandomizeConfiguration() and TuneGlobalOptimRotationAmplitude() by adding a new master clock parent of all restraints and atom list
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Update Changelog for 2017.2
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Merge branch 'master' of github.com:vincefn/objcryst
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Re-enable limits popup menu in refinable parameters (windows specific issue). Fixes #19
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Molecule BuildRingList(): handle case when an atom is not connected to any other, e.g. when there is a single Atom in the Molecule
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Correct Fox path to display grid results
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Make indexing progress dialog modal
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Set the PowderPatternBackgroundBayesianMinimiser::LSQObs() values to 1 instead of 0 to avoid NaN values for R and Rw in LSQNumObj
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Use C locale for tracker data output
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Fox version 2017002
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Set X-ray tube alpha1/alpha2 ration and delta(lambda) as refinable parameters, which are shown/hidden only when used. Use wxRESERVE_SPACE_EVEN_IF_HIDDEN for optionally hidden parameters.
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Use SafeRefine when performing automatic Le Bail & profile fitting in the unit cell explorer. Also avoid worse results when retrying Le Bail fit at the end.
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Update changelog
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Correct reading of cursor coordinates
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Add LSQNumObj::SafeRefine() to automatically revert to previous parameters if refinement does not converge, and optionally fix the newly unfixed parameters.
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Add button to export indexing results.
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in 3D Crystal view: add shortcuts to shift display area, fade distance, choose asymmetric unit or full unit cell, and add help text.
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Deactivate threaded updates check. Use wxFileSystem instead of wxURL
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Add CalcRfactor, CalcRwfactor and CalcChiSquare functions to LSQNumObj
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Merge branch 'master' of github.com:vincefn/objcryst
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Use wxSOCKET_REUSEADDR for Fox grid wxSocketServer.
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Make searching with spurious lines optional in the ‘quick’ indexing interface. Make searching for centered lattices on by default.
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Avoid NaN when computing estimated cell volumes
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Make cursor actually visible…
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Adapt the extent of the profile-fitted region when using automatic Le Bail fit in the indexed unit cell explorer.
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Update .gitignore
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Use C locale for file output
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Update messages when closing Fox with a grid client or server running
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Use calloc for buffer allocation, independently of the platform
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Add wxMINIMIZE_BOX and wxMAXIMIZE_BOX to 3D crystal view and diffraction patterns
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Use C locale formatting when writing list of peaks to a file. Better check that the input stream is OK when reading back peaks file
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Allow forcing the display of molecules which are centered inside display limits. Add keyboard shortcuts to the 3D crystal view: L (toggle atom labels), M (toggle display full molecule), Y (toggle hydrogens). Fixes #20
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Report number of spurious lines in indexing solutions
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Fox 2017.1
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Correctly evaluate starting Chi^2 in SafeRefine()
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Default: don’t show help in Crystal 3D display
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Add calculation of the net number of observed points during profile fitting, by deducing the number of independent reflections. Use for the space group explorer
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Take into account lattice centering when looking at indexing solutions (and performing automatic Le Bail and profile fitting)
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Make sure EndOptimization() is called in LSQNumObj::SafeRefine()
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Use SafeRefine for profile fitting
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Check reflection profile size in ExtractLeBail
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Validate all user input at the beginning of WXPowderPatternGraph::OnFindPeaks(). e.g. in case the wavelength was changed…
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Also handle exceptions in LSQNumObj::SafeRefine
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Add ScatteringData::SetFhklObsSq()
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Handle monoclinic I and A when selecting indexation solution
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Identify grid server or client in the frame title. Send more log messages to the embedded log widget
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Add space group to crystal name in 3D window title
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Mode modal progress dialogs. Add TODO for sorting solutions.
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Use wxStringOutputStream instead of a stringstr...
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Allow choosing .xmlgz files for FoxGrid server....
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Connect atoms only if option is set.
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Update clocks when scattering powers are changed
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Use !() instead of not() for not operator
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Update ScatteringComponentList for atom when it...
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Remove UpdateUI related instructions from Creat...
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Centralize CIF loading in FoxLoadCIF()
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Update README location for MacOS makefile
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Fox version 2016.2
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Also display (faded) names of atoms which are f...
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Add Crystal::MergeEqualScatteringPowers(), for ...
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Do a better job at recognizing molecules and ke...
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No need for dynamic_cast to access ScatteringPo...
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Add (De)RegisterClient for an Atom and its Scat...
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Add some user messages when importing powder or...
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Update Changeling
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When loading a CIF, handle the case when severa...
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Initialize Crystal and UnitCell by default usin...
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Correct MergeEqualScatteringPowers(): explore t...
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Add ScatteringPower::operator== and !=
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Add Atom::SetScatteringPower()
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Be more permissive about what type of polyhedra...
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Set name to symbol when using only one Scatteri...
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Remove debug message in PowderPattern::GetChi2C...
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Correct debug level for message in ReflectionPr...
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Update display after changing max(sin(theta)/la...
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Make sure max(sin(theta)/lambda) is propagated ...
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Store non-flip flag in MolAtom objects rather t...
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Change behaviour of oneScatteringPowerPerEleme...
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Update README.rst
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Update README.rst
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Rename and move README, LICENSE and ChangeLog f...
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Update wiki2pdf.py for new website, moinmoin ve...
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Update README-Fox.txt, add README.rst
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Update README.rst
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Merge branch 'master' of github.com:vincefn/obj...
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Use wxTHREAD_WAIT_BLOCK to wait for termination...
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Try again wxSafeYield without a mac-specific fu...
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Add OK button to close preferences to workaroun...
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Add (DEBUG) to version string when building deb...
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Update Changelog, License and README
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