Free Objects for Crystallography released /v2024.1/README.md

Vincent Favre-Nicolin imported Files

Free Objects for Crystallography released /v2024.1/Fox-2024-08-31.tar.bz2

Free Objects for Crystallography released /v2024.1/Fox 2024.1 source code.zip

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Free Objects for Crystallography released /v2024.1/Fox-2024-08-30.zip

Free Objects for Crystallography released /v2024.1/Fox-2024-08-28.dmg

Vincent Favre-Nicolin committed [d5e358]

SpaceGroupExplorer: allow keeping or not the tested spacegroup, or the best solution

Vincent Favre-Nicolin committed [202bdf]

Add Crystal.GetFormula(). Fix same function in Molecule to use symbol and not ScatteringPower name for sorting. Use formula to automatically name Crystal and DiffractionDataSingleCrystal when imported from CIF and no name is given.

Vincent Favre-Nicolin committed [f5b21f]

Merge commit 'cd31ce604a7b38ce27a2dd748b0003b03255e909'

Jan Rohlicek committed [cd31ce]

FOXGrid

Jan Rohlicek committed [76eb7d]

FOXGrid changes - the final?

Jan Rohlicek committed [dac0cb]

Minor changes of FOXGrid

Jan Rohlicek committed [858f8e]

FoxGrid

Jan Rohlicek committed [c977a6]

FoxGrid repaired - communication is stable even in the case of high traffic.

GitHub committed [5ae177]

Merge pull request #43 from pavoljuhas/fix-spacegroup-recursion

Vincent Favre-Nicolin committed [60d35a]

MonteCarloObj: add public access to AutoLSQ option

Vincent Favre-Nicolin committed [3693c5]

Better format for ObjRegistry::Print()

Vincent Favre-Nicolin committed [19a7a1]

Avoid access to mpScattPow for dummy atom

Vincent Favre-Nicolin committed [86e365]

Rename SpacegroupExplorer to SpaceGroupExplorer for consistency

Vincent Favre-Nicolin committed [02c702]

Minor changes to be in sync with https://github.com/diffpy/libobjcryst

Pavol Juhas committed [1dadd8]

Raise ObjCrystException when InitSpaceGroup fails

Pavol Juhas committed [a38c06]

BUG: skip exception when checking SpaceGroup origins

GitHub committed [5e73d3]

Merge pull request #41 from pavoljuhas/fix-debug-message-typo

Vincent Favre-Nicolin committed [7aedb0]

Radiation: fix automatic setting of options and used parameters

Pavol Juhas committed [9a18bb]

Raise invalid_argument when InitSpaceGroup fails

Pavol Juhas committed [450ed7]

Fix misleading debug message

Vincent Favre-Nicolin committed [5f0f3b]

Add access to Options in OptimizationObj, by number or name. Also provide access by name in RefinableObj

GitHub committed [e7c354]

Merge pull request #44 from pavoljuhas/fix-sg-name-check

Pavol Juhas committed [82711b]

Avoid uncaught exception when checking SG names

Vincent Favre-Nicolin committed [f263a1]

Move Spacegroup explorer in a separate class along PowderPattern, for non-GUI access

Vincent Favre-Nicolin committed [bf775d]

Update Xcode project (with Xcode 9.2). Deployment target is now MacOS 10.9

Pavol Juhas committed [f57a4e]

Fix infinite recursion in SpaceGroup("bad")

GitHub committed [5f6e34]

Merge pull request #42 from pavoljuhas/fix-spacegroup-recursion

Vincent Favre-Nicolin committed [625171]

Correct EstimateCellVolume estimation for orthorombic F

Vincent Favre-Nicolin committed [c83d90]

Add STL-type methods (begin, end, size) for ObjRegistry and Molecule objects

Vincent Favre-Nicolin committed [edccfc]

Prefer wget to curl. Update wxWidgets to version 3.0.4

Vincent Favre-Nicolin committed [05954f]

Add -D switch for make install

Vincent Favre-Nicolin committed [5d39b6]

Use DESTDIR for Fox/gnu.mak

Vincent Favre-Nicolin committed [a279c6]

Update boost to 1.68

Pavol Juhas committed [4477b4]

Remove redundant diagnostic output

Pavol Juhas committed [65ab26]

Fix leak in CrystVector reported by valgrind

Ubuntu committed [54ef64]

Make test for wx compilation more generic (works with gtk2 and 3)

Ubuntu committed [204a21]

Correct src/FoxServerThread.cpp exit code

GitHub committed [433a0b]

Merge pull request #34 from pavoljuhas/remove-redundant-output

Ubuntu committed [928af3]

Exclude *.h files from linking

Pavol Juhas committed [e9304b]

BUG: avoid crash on empty vector argument

Pavol Juhas committed [9d783f]

Fix doubled SpaceGroup::GetInversionCenter

GitHub committed [10d5f7]

Merge pull request #33 from pavoljuhas/allow-empty-vector-in-setpowderpatternx

GitHub committed [a2ee7d]

Merge pull request #39 from pavoljuhas/fix-doubled-inversion-center

Ubuntu committed [6ed9af]

Update to boost_1_68_0

GitHub committed [a06411]

Merge pull request #38 from pavoljuhas/fix-crystalvector-leak

Vincent FAVRE-NICOLIN committed [630621]

Add shortcut to toggle blac or white background in 3D crystal view

Vincent Favre-Nicolin committed [01f120]

Update Changelog for 2017.2

Vincent Favre-Nicolin committed [47b7e1]

Molecule: avoid infinite loop between RandomizeConfiguration() and TuneGlobalOptimRotationAmplitude() by adding a new master clock parent of all restraints and atom list

GitHub committed [ef8ca9]

Merge pull request #31 from pavoljuhas/remove-gl-declarations-when-undefined

GitHub committed [b0880f]

Merge pull request #29 from pavoljuhas/fix-warnings-from-g++-7.2

Vincent FAVRE-NICOLIN committed [9a3768]

Only skip keyboard event if not interpreted

Vincent FAVRE-NICOLIN committed [70b3c7]

Add wxTextValidator(wxFILTER_NUMERIC) for bond length of polyhedra, contour levels of Fourier maps

Vincent FAVRE-NICOLIN committed [c2a3a4]

Merge branch 'master' of github.com:vincefn/objcryst

Pavol Juhas committed [f88504]

Remove GL functions when OBJCRYST_GL is undefined.

Pavol Juhas committed [601b85]

MAINT: remove deprecated keyword `register`.

Vincent FAVRE-NICOLIN committed [dca662]

Disable COD for FOX-nogui target. Remove unused __FOXVERSION__.

Pavol Juhas committed [4659c5]

BUG: fix missing braces in `for` block.

Vincent Favre-Nicolin committed [3ec8cf]

Molecule BuildRingList(): handle case when an atom is not connected to any other, e.g. when there is a single Atom in the Molecule

Vincent Favre-Nicolin committed [55cd91]

Re-enable limits popup menu in refinable parameters (windows specific issue). Fixes #19

Vincent Favre-Nicolin committed [a7fc0a]

Merge branch 'master' of github.com:vincefn/objcryst

Vincent Favre-Nicolin committed [65fc04]

Report number of spurious lines in indexing solutions

GitHub committed [d2e7b3]

Merge pull request #13 from pavoljuhas/fix-vector-type

GitHub committed [c97564]

Merge pull request #14 from pavoljuhas/fix-unused-variables

Vincent Favre-Nicolin committed [5ca200]

Update changelog

Vincent Favre-Nicolin committed [d9ea63]

Use C locale for tracker data output

Vincent Favre-Nicolin committed [440372]

Add LSQNumObj::SafeRefine() to automatically revert to previous parameters if refinement does not converge, and optionally fix the newly unfixed parameters.

Vincent Favre-Nicolin committed [5fb11b]

Update messages when closing Fox with a grid client or server running

Vincent Favre-Nicolin committed [6bda80]

Use wxSOCKET_REUSEADDR for Fox grid wxSocketServer.

Vincent Favre-Nicolin committed [7ed049]

Set the PowderPatternBackgroundBayesianMinimiser::LSQObs() values to 1 instead of 0 to avoid NaN values for R and Rw in LSQNumObj

Vincent Favre-Nicolin committed [926923]

Correctly evaluate starting Chi^2 in SafeRefine()

Vincent Favre-Nicolin committed [a3cdfb]

Use C locale for file output

GitHub committed [7cdaa1]

Merge pull request #12 from pavoljuhas/fix-compiler-warnings

Vincent Favre-Nicolin committed [fd7a27]

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

Vincent Favre-Nicolin committed [29ba31]

in 3D Crystal view: add shortcuts to shift display area, fade distance, choose asymmetric unit or full unit cell, and add help text.

Vincent Favre-Nicolin committed [604109]

Default: don’t show help in Crystal 3D display

Vincent Favre-Nicolin committed [ad6b91]

Handle monoclinic I and A when selecting indexation solution

GitHub committed [7cab97]

Merge pull request #16 from pavoljuhas/fix-missing-header

Pavol Juhas committed [c7e08f]

STY: avoid space before tab in indent.

Vincent Favre-Nicolin committed [cd71ac]

Add space group to crystal name in 3D window title

Vincent Favre-Nicolin committed [beef1e]

Add CalcRfactor, CalcRwfactor and CalcChiSquare functions to LSQNumObj

Pavol Juhas committed [16c9ae]

STY: Convert to UNIX line ends.

Pavol Juhas committed [450a9c]

MAINT: remove or comment out unused variables.

Vincent Favre-Nicolin committed [579f30]

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.

Vincent Favre-Nicolin committed [9ad7ca]

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

Vincent Favre-Nicolin committed [8025a5]

Avoid NaN when computing estimated cell volumes

Pavol Juhas committed [c90246]

BUG: use predefined floating point type.

Vincent Favre-Nicolin committed [71dd39]

Use calloc for buffer allocation, independently of the platform

Pavol Juhas committed [c67ebf]

BUG: add missing header boost/format.hpp.

Pavol Juhas committed [c18cf9]

MAINT: fix comparison of signed/unsigned integers.

Vincent Favre-Nicolin committed [5ba1cc]

Make indexing progress dialog modal

Vincent Favre-Nicolin committed [eb3d0a]

Make sure EndOptimization() is called in LSQNumObj::SafeRefine()

Vincent Favre-Nicolin committed [b3ad63]

Add ScatteringData::SetFhklObsSq()