The ShelXle Revision History

+ hiding h issues fixed.

+ some bug fixes. still not a stable version.

+ split rotate is back.

+ WGHT refine: better behavior if max cycles is set to greater 10

+ 'Change Elements of Selection to ...'

+ symmetry elements visualization is back!

+ some adjustments to Legend.

+ structure was not shown when file was given as argument.

+ OVERRIDEF000 fixed.

+ missing checkfps.png

+ test release opengl 4.1 Shader version (unfinished)

+ meassure FPS of new shaders (too slow on my macBookAir :-( )

+ OpenGL4 shaders in main program!!

+ voronoij shaders

+ qopenglwindow, Legend, Context menu in new shader window.

+ homeXY did not work.

+ shaders for mesh and background

+ shaders more uniform switches. Curious people try windows+shift+a :-)

+ fixed pov ray export

+ fixed crash on trans uranium explicit SFAC instructions

+ shaders

+ shader

+ moved shaders into their own directory

+ shaders for atoms added

+ shader experiments

+ visualization of symmetry elements was broken.

+ fcvsfo table of selected atoms had to less space on some computers.

+ test shader

+ fix labels did not change on reload.

+ fixing high DPI issues in qt6 qnd openGL.

+ some shaders added

+ testing shaders...

+ some things do not work on mac...

+ playing with shaders

+ SHELX and Tools menu rearranged

+ External programs dialog has an Apply button now

+ fixed: missbehaving text cursor

+ fixing pale up signals in editor

+ missing file added

+ some renewed icons

+ Renaming is maybe a bit faster now.

+ Atom styles settings for q-peak-bond line width

+ fix: dsr invert now re fits the stucture without extra click.

+ crashfix: 'fix some parameters'

+ fixed: depth test in DSR was not active and lead to disturbed view.

+ fixed: 'invert coordinates' mirrored coordinates and selection was shuffled.

+ fixed: 'Replace SFAC by elastic electron atomic scattering factors' did not insert ED scattering factors.

+ corrected some text for free rotate check box in split rotate

+ crashfix when there were unsaved changes before auto labeling

+ drawText style labels in DSR

+ Free rotation modus in splitRotate

+ splitRotate EXYZ and EADP if atoms are too close (0.1A)

+ splitRotate Labels in 2nd Part can be altered to Label'

+ AuLa fix for with residues

+ QElapsedTimer instead of QTime

+ auto lableling works now faster. (All instructions (except PART) bewteen the atoms will get lost)

+ a signal is emmited when GL stuff is initialized

+ Qt major version in window title also when file is loaded

+ signed installers

+ A qt6 version installer

+ changes for qt5

+ Qt major version in Window title

+ Colored q-peaks in atom styles

+ no new dsr versons on mac, so update check is disabled

+ refine XL QProcess signal error repalced errorOccurred

+ loading files works!

+ qt6 atom styles works.

+ qt6 dsr works.

+ removed Gestures

+ FIX: switch to HKLF5 was not working when tried the first time.

+ FIX: shelxl options where not stored under Linux.

+ fix visulization of pick radius and cmd+shift selection rectangle was wrong.

+ texting a fix for mac os

+ selected atoms drawn less transparent.

+ pick radius spin box moved to rename dock widget

+ pick radius spin box with an explaining WhatsThis

+ wiremodell replaced by filled polyeders to prevent flickering on some graphics drivers.

+ DSR has labelTextures now.

+ DSR was raising setGeometry errors

+ DSR Layout slightly changed which fixed setGeometry errors.

+ fixed: doWeHaveHKLF5here() takes too much time.

+ fixed: DSR did not show atoms

+ DSR atoms have now half the radius than in the main window.

+ texture labels instead of Qt-renderText (was optional before)

+ cleanup unused code

+ fix splitRotate crashed.

+ plot atomic scattering factors (SFAC) tabulated in Interantional Tabels and insert them in res file.

+ crystallographic calculator has now a tab to compute resolution of a reflection

+ Fixed: visibilty of some tool bars when rename dock is visible was wrong.

+ rearranging FileMenu

+ Editor resizes on file load so that no horizontal should be visible. After some time dock widget can be made smaller again by the user

+ fixed: Atom Colors where not loaded from ini file.

+ Electron diffaction scattering factors for atom and ions

+ toggling between H and D by pressing [SHIFT] when periodic table of elements is visible

+ remove GLSL check box in atom style settings

+ fixed: update unit was broken

+ maximum runs for WGHT refinement can now be adjusted. (-1 is forever)

+ ToolTip for line number area shortened when part is 0

+ curent line highlighting fixed for dark theme

+ no more deprecation warnigs for Qt5 ...lets see it it still fits Qt4

+ less compile warnings

+ suppress messages about setGeometry

+ fixing context menu

+ some changes for vs22

+ multicursors are blue now

+ flickering cursor issues probably fixed.

+ attempt to fix OleSetClipboard error on copy ctrl+c

+ switch to HKLF 4 if in a HKLF5 file.

+ Fixed broken auto completer.

+ fixed crash on replace next and replace prvious.

+ Switch to hklf5 let user decide if old files should be loaded or existing should be written.

+ fixed some issues with multicursor....

+ fixed too large window if restoreGeometry does not work well.

+ Big change: BlockSelection and MultiTextCursor (Alt+Shift+Up or donwn) (bugs may still be there)

+ When Q-Peaks are toggled off they now are so too in POV ray export.

+ Fixed a logic error...

+ fixed some compile warnings...

+ external programs sometimes require absolute paths for file arguments.

+ new icon for squeeze

+ load buttons in extra dialog stapled up on each call.

+ squeeze if PWTDIR is set.

+ DSR Window was not visible in som multiple screen configurations.

+ 'switch to HKLF 5' creates an res file for a HKLF 5 formated .hkl file if it exists. BASF values are taken from sad abs output file. CAVEATS: If there is a matrix in HKLF istruction this is ignored. If shelxt solution reaarraged hkl file this alos might not work.

+ insertEXTI and insertCONF + refine in SHELX menu

+ improving symmetry element visualization feature.

+ Voronoij was broken.

+ Visialisation of symmetry elements: some fixes for hexagonal space groups

+ Visualisation of symmetry elements

+ crash fix

+ packing shortcuts

+ DSRGui small fix

+ BIND PARTn1 PARTn2 alos includes now H-Bonds

+ splitRotate [alt +left mouse] to specify bond axis; rotate rotation axis by [alt +left mouse] SIMU RIGU SAME optional

+ Part colors consistent in all program parts.

+ LineNumberArea shows Tooltip with PART and AFIX information for line under cursor.

+ splitRotate (experimental feature)

+ Windows installers now signed!

+ .obj principal ellipses

+ 'HFIX only on suitable atoms' based on ADP HFIX only if signs of disorder allow.

+ position of DSRGui.

+ icon for .obj export.

+ .obj export improved (Maps and Voronoij not (yet) included)

+ WGHT refine was 0.2 default after 10 cycles without converging.

+ structure (atoms + bonds) can be exported to Wavefront .obj files which can be inserted in Powerpoint for example.

+ reducing console output (apex)

+ multiple aoutDSR entries in help menu fixed.

+ win64bitQt5-installer gets DSR from Daniel new page and runs its installer

+ new web page and mail addresses for DSR.

+ some icons were missing in inherit labels dialog

+ povray: path and file names may now contain spaces

+ fix: fcf by hkl exti calculation.

+ wght refine should not update wght instruction in 10th cylcle.

+ DSR in some systems the fragment rotated without left mouse button pressed.

+ some icons where not visible

+ fixed some typos

+ POVRAY inc path fixed

+ fix in add Hydroxyl Hydrogen atom to ...

+ part highlighting now also in PovRay output

+ improvements to merohedral twin test function

+ test for merohedral twinning

+ Fixed some issues with AFIX 153

+ internally: renaming icons directory in xle-icons

+ insertActa and run shelxl changes/inserts LIST 4

+ select fragment / hide this fragment / hide other fragment run sdm if number atoms in asymmetric unit is higher that given limit.

+ HFIX 153 for B-H bonds 4-5 neighbors per boron atom required

+ POVRAY cylinders may not be of zero length.

+ POVRAY electron density maps in wireframe style like on screen.

+ try to remove some Qt5.15 deprection warnings.

+ Povray exports default to transparent back ground.

+ bars in history widget have been sometimes too large.

+ alt + wheel to change the fog range.

+ mist or fog is disabled in orthographic projection.

+ depthCueing fog or mist ALT+M

+ external programs that create no output after execution will started detached next time.

+ some debug output removed

+ extra icons can be svg file type

+ include was missing

+ ALT+CTRL++ increases resi number in ReNameMode ALT+CTRL+- decreases it.

+ less warnings in vs2009

+ Add restraints->DFIX has now an option to add BIND instruction and a button to set target distance to simple single bond distance.

+ rotation center jumped after save after rename

+ 'Most Disagreeable Reflections' listed in lst file can now conveniently OMITed

+ crashfix: DISP from wavelength crashed for elements heavier than Uranium.

+ lst file view is only shown if a lst file exists.

+ Keybindings on MacOS might be a litte different...

+ KeyBindings shown in Help Menu

+ new icons for contour plot

+ deleting no longer used .png files

+ QPushButton in focus get a green border for easier recognition which button triggers by [space] after and during refinement.

+ fine tuning icons

+ adding droid-sans-mono.ttf as default font for editor

+ user chosen font stays when changing theme

+ new set of icons in svg instead of png should work in dark and light theme

+ dark style for save history and pse

+ a dark and a light window theme (icons are still the same)

+ dark colors for editor

+ native dialogs or qt versions optional

+ try to use native dialogs again (file open)

+ improvements in computational chemistry export.

+ POV-Ray I think scaling is fixed now. AtomPosN variables Labels in //comments

+ 1255 did not contain the right installer.

+ fix in ExtraPrograms

+ PovRay: improvements

+ fix of last commit..

+ povray on Linux works now as well...

+ Povray is executed after pov files are written.

+ Q-Peak-Bonds / Fourier Maps / Voronoij polyeder

+ PovRay: Aromatic rings if Centroid is in center of ring/ Labels /Legend Unit Cell /hydrogen bonds

+ more features in next version....

+ new feature: "export Scene to PovRay" thanks to K.Radacki (Labels, Maps, Unit Cell, Legend still missing)

+ optional AULA without Residues.

+ lines starting with a space character can be longer without shelxl complains about it. So now ShelXle does not have a problem there too.

+ AULA only lets you use itself if you remove all Hydrogen atoms and restraints constraints first.

+ some ini file issues fixed.

+ Shortcut 'ALT + F' for FUSE

+ Shortcut 'ALT + G' for GROW

+ '++includefile' syntax is now handled correctly

+ files opened in ShelXlesaves folder are not remembered in recent files list anymore.

+ Idle rotation should now stop after ca 10 rotations or 36 seconds.

+ Sorting by Ueq value introduced.

+ fixed invisible 'intersecting planes' in ADPs after KillHs.

+ 'compute and visualize BODD...' result visible even if maps are deactivated.

+ From now on each Qt4/5 32 bit Version gets its own ini file to avoid interferences.

+ BEDE with residue_ specifier are now accepted.

+ deactivated: QuickReLoad, it has to many issues. may be it comes back after revision...

+ fixed: Fo-Fc map if there is no positive map all maps were not shown.

+ png files created with Screenshot had stripes on background.

+ labels in ENVI now use Textures instead of buggy Qt's renderText.

+ AtomLegend does not show atom type that are hidden anymore.

+ legend fixed dimensions 415x950.

+ Atom Legend improved visibility.

+ Maximized state was not restored after reopening of ShelXle.

+ new icon for quick-re-load_on.png to enhance clarity if it is toggled or not.

+ idleRotStop when user rotates the structure.

+ check if controlling action exist when starting idle rotation.

+ sveral bugfixes in QuickReLoad. There might be some more (!) ...

+ quickReLoad now works. You can toggle it via ToolButton in the status bar.

+ fix: idle rotation did not stop.

+ work on QuickReLoad

+ aboutDSR moved to DSRGui visible after 1st use.

+ Voronoi polyeders can now removed from the view. Before one had to reload the sructure.

+ I am working a quickReLoad feature...

+ Idle rotation rotates the structure around Y until stoped.

+ BIND C1 C1_$1 with EQIV did not work

+ Qt5/retina: click and atom focus problems solved.

+ BEDE LONE Labels can be toggled off

+ multiple PART n m combinations should work now

+ Qt4 version of MacOS uses no pixel doubling (Retina)

+ experimental Qt5 build on Big Sur

+ rotation video was empty when height or width was not a even number of pixels.

+ AFIX 6 AFIX 9 HFIX nm get closed by AFIX 5 instead of AFIX 0 (might cause issues)

+ fix kill H in nested AFIX removed all AFIXED atoms

+ who needs a progress bar if it is not visible -> rest in p.

+ 'Load refinement results' crashed under Big Sur (MacOS)

+ only draw maps if calculation is finished.

+ Export coordinates for Gaussian, Turbomol or as xyz file.

+ Default Fonts "Lucida Console" "Monaco" and "Droid Sans Mono" on Windows MacOS and Linux I recommend "Droid Sans Mono" as font for editor.

+ Part -n was not always growing the pm1-ghost.

+ 2D Maps can extend the unit cell, but there are still gaps at the cell borders

+ 2D contourPlots can now plot either Fo or Fo-Fc map.

+ Contour plot can have height and rainbow colors.

+ small fixes

+ difference density map can now be illustrated as 2D contourPlot 3 atoms selected. eps file export optional. Content must be in unit cell.

+ trying to add contour plots of difference map

+ fix: killallQ then killallH crashed.

+ Voronoij polyhedrons work for au and individual atoms.

+ Voronoij polyeders from MoleCoolQt

+ fix: Anistropic refined Hydrogen atoms incorrectly deleted with deleteAllH.

+ improved HFIX148 in auto HFIX. It also possible to add OH Hs to R-O via context menu.

+ testing full screen mode with [F11] if some one likes to have it...

+ FIX: flickering of hidden fragments while renaming

+ FIX: behavior of autoHFIX in closing AFIX 65/0 was wrong in AFIX 66 or similar nested AFIX environments.

+ FIX: Highlighter REMarked lines ending with '=' gave incorrect coloring in lines after.

+ H-Bonds between atoms in PARTs and PART 0.

+ User can specify which elements are considered as hydrogen bond donors and acceptors.

+ Hydrogen atoms renamed from Q-Peaks get riding ADP "-1.5" instead of free Uiso 0.05.

+ 'Copy ... here' should avoid duplicate labels now. Sorting is still required.

+ starting cmd.exe as detached extra program works now again in qt5 version

+ FIX: 'toggle remark states of selected text' misbehaved when selection was not fully visible.

+ WGHTrefine has a working 'Finsish gracefully' button now.

+ FIX: On Qt5 and Windows 10 CMD.EXE and programs with a command prompt are invisible when started detached (To be evaluated)

+ Order of Atoms after renaming should be better now.

+ Adding H shouldn't generate now no longer duplicate labels.

+ Device not open still pops up in WGHT-Refine

+ unchecking 'search for duplicates' removes immediately highlights on atoms and in editor.

+ fix: 'move selected atoms to selected sites' changed fixed Uisos (-1.2) to Ueq values.

+ fix to be tested (Qt5 issue): 'device not open' when WGHT-refine.

+ fix: DANG in primary amines had 2 identical H labels.

+ BIND n m (n,m = PART numbers) allows bonds between PARTs of PARTs.

+ smaller PART and duplicates highlight radius.

+ primary amine DANG to next neighbor

+ fixing WGHT refine behavior if refinement fails

+ a default path can be specified if first recent file does not exists

+ fix problems when wght gets out of range

+ Better handling when memory issues in Fourier Maps occur

+ if the last opened file does not exist (eg moved elsewhere) then start open file dialog in users home directory instead of installation directory of Shelxle.

+ png default instead of jpg

+ output to find memory problems

+ BEDE LONE objects with atoms in part did not show up

+ merge with daniels changes

+ Use Texture Label + No Label gave strange results when hovering with the mouse.

+ line indenting with vim

+ fcf6 by hkl added to advanced in MapControl

+ rotation Videos can be created using ffmpeg. mp4 Videos have a branding.

+ Short cut for Video creation CTRL+M

+ Short cut for IDEAL deformation density computing CTRL+I

+ IDEAL deformation density can be computed only once (parallel threads lead to crash)

+ fixed some issues in AutoLabeling

+ freeze in auto labeling fixed.

+ fixed: labels not updated when renamed

+ Short Labels without residue number and symmetry >> as default option

+ useTextures4Labels in settings

+ Texture based Labels as alternative for Qt's renderText

+ adding glureplace.h to replace dependency on glu.h

+ ranges with less then or greater then symbols are expanded before sorting.

+ auto labeling might be a bit more reproduceable now.

+ try to improve auto labeling.

+ Auto Labeling works for molecule without rings too. Ring molecules on special positions may not work.

+ fix crash when empty structure was loaded after one with QPeakBonds

+ AutoLabeling molecules containing rings do work, still silly, but play if you are interested.

+ AutoLabeling works for C60F18 Fluorine atoms still missing.

+ fmax not defined in vc

+ AuLa icon added

+ +nullptr was not yet defined

+ REM OVERRIDEF000 to use a different F000 as in fcf file.

+ Trying differen FileDialogs, probably they work in Catalina

+

+ testing Lion

+ testing Catalina lots of issues remain ...

+ bonds were drawn with back faces visible

+ uninitialized value lead to a crash in 'move centers of gravity into unit cell'

+ H-bonds need setupTexture() acciedently removed with displayLists

+ buried display lists. Rest in pieces.

+ playing on concept for autolabeling not featured yet. stay tuned!

+ fixing resi numbers used did not always work.

+ flat shading normals that are at least not messed up at the cell border

+ experimental new inherit labels (tries to fit molecules)

+ dbonds produced an invalid operation in OpenGL

+ External Programs .ins files are also listed as quick load buttons

+ fourxle now with QThread so it should not block the GUI thread anymore.

+ retired display lists for fourxle.

+ tidy up the code a bit

+ crashfix when 'calculate Maps' is unchecked at startup

+ color style of defden is only wen defden is shown.

+ statusMessages are piped to other windows

+ defden with darkorange and teal as color

+ Computing IDEAL defden in real space using Thread works!!

+ +adding ideal_defden.cpp ideal_defden.h

+ first time using threads...

+ tested

+ moving methods from window.cpp to codeeditor.cpp and fourxle.cpp !to be tested

+ iso adp could be wrong as cos(gamma*) aka mole.cell.cosrg was never initialized.

+ some fixes

+ some ADP fixes

+ itsme.h knows the name if you not define it.

+ ufiso_org and isIso transfomation (I missed some parts)

+ moved Code from window.cpp to codeeditor.cpp

+ isIso and ufiso_org replace uf.m22=-666.0

+ included file editor can now save changes

+ export visible atoms exports BEDE LONE Objects as anisotrop H atoms (atom type 2)

+ crashfix: deleting Hs or Qs when ENVIronment of an atom is shown caused a crash.

+ crashfix: renaming qPeaks with GrowQPeaks checked caused a crash.

+ A ToolBar with 'update RESIdue Class ComboBox' and 'recalculate distance matrices' added to renamDock.

+ DISABLE_REFINE when loading files from 'export visible atoms' was broken.

+ Fixed issue #Empty RESI class after "Change RESI or PART of selected atoms"

+ steps to make a fast reload possible

+ try to get less warnings VS2008.

+ invertHidden 'hides everything bug' Fixed.

+ Configure BEDE LONE Objects style

+ Editor can be parent of editToolBar

+ WhatsThis of window included now from WhatsTihisAndWhere.cpp

+ invertHidden inverts visibility of atoms

+ included file with '+' can be shown with an editor dialog (readOnly)

+ default font is now 'Monospace' instead of 'Curier' but I recommed 'Droid Sans Mono'

+ includefile editor (currently readonly) on '+included' files. (right click on '+filename.bodd' line)

+ made some Actions Public...

+ ResiClassComboBox to reuse existing Resi ClassNames

+ crashfix fcf6 from hkl

+ 'ALT+D' to start DSR plugin

+ merge of daniels Sourceforge Version

+ VS2008 does not like float intitialisation without f (0.0f) molecule.cpp and scatt.h

+ fix of move centers of gravity ... and move here 'to many uij parameters'

+ fix WhatsThis of zoom in zoom out

+ fcf6 from hkl is now faster on unmerged data.

+ ideal buttons

+ fixed: hiding BedeLone objects was hiding hide H button too

+ new ToolBar for Refine actions AtoHFIX, WGHTrefine, refine XL, refine ANIS

+ moved editor font+/- to editToolBar

+ wiremodel while Rotate no longer default on new installations

+ keep iso values works

+ ortho perspective works on startup

+ installer Branding contains build date

+ tested keep map iso value feature--- I'm still not a great fan of it.

+ merge from dk

+ append Shader log file

+ Fix OrthoView wasn't always active if it was selected by settings.

+ Keep Isovalues fixed feature for demonstrations of improvements (need testing)

+ just some new icons, EditToolbar +WHGTRefine, +AutoHFIX

+ load_sheldrick -> public

+ HFIX behaviour corrected for nested AFIX in 66 56 106 and 116.

+ WhatsThis with icons for some GUI elements.

+ int Window::Version() returns the Revision number of ShelXle.

+ WhatsThis in Helpmenu

+ adding some WhatsThis information kindly provided by Tobias Stuerzer.

+ std:sort can not replace qSort on my old MacBookPro

+ -NH2 improved

+ -NH2 improvements (to be tested)

+ qSort deprecateed in Qt5 replaced by std:sort

+ 'Finish gracefully' button was not hidden after WHGT refinement

+ -NH2 and >NH non planar in contextMenu should work

+ addHnonplanarAminR2 and addHnonplanarAminR1 includes finding best position(s) in residual density and DFIX, DANG and SADI restraints for the H atom(s). TODO: chgl contextMenu call. ...testing.

+ trying to improve defden export IDEALBEDELONEBODD

+ individual Hfix addH43(),addH23(),addH93(),addH163()

+ open saveHistory from refinement history

+ crashfix

+ changes by Daniel and christian on addSADI feature

+ savehistory styling

+ Memory eating PSE should be gone

+ insertSADI from Daniel merged with modifications

+ same for load_sheldrick

+ test of gluCylinder replacement

+ fixes by Daniel

+ BELO in Legend

+ Hide Logic for BEDE LONE objects

+ HFIX 148 probably improved

+ extra program icons: alternative icons can be used/

+ Legend toggled off stay off on restart

+ icon text overlay: font size scalable and toggle off

+ fix fcvsfo selection worked only in positive mouse direction

+ extra programs can have an open file dialog before execution eg. to run xprep on a p4p file for a new project.

+ extraToolBar icons text overlay in black with white shadow, should be readable on most icons.

+ letters on extra program icons. This helps if several times the same program is used with different options.

+ Legend works somehow, but saveing pictures in resolutions than 100% is buggy...

+ fix export visible atoms did not follow hide part-n ghosts setting

+ An atom key legend

+ Ubuntu 16.04 needed more precise compiler switches

+ reverted nullptr which does now work on my macbook

+ fixes by Daniel

+ fix: rename any lead to wrong sfac number on Q-peaks.

+ minor fixes in installer script.

+ new installer for 64bit Qt5 Version

+ new installer banner pictures

+ 'Weed unused SFAC numbers' now asks if file saving is required.

+ fix: on some computers edit-atom-style dialog crashed/freezed when shaders are selected.

+ A crashfix when embeded in ApexIII a destruction of chgl caused a segfault.

+ fixes by Daniel

+ Shredcif.exe was not found from PATH environment variable

+ DSR: fixed bug that prevented fragment export from DSR

+ select ENVI

+ Henn Meindl Plot aka fractal dimension plot now in Tools Menu

+ pack inside given limits

+ crashfix auto-HFix

+ shred a CIF and load its res

+ daniels dsr window improvements

+ daniels latest changes...

+ fixing a crash with DISP instructions

+ bugfix centrois causing a crash

+ round...

+ DSR citation updated.

+ int getFvarCntr(int fvar);

+ #define round for visual studio 8

+ finish shelxl gracefully so that results are in res file

+ chuebsch: fixed some typos in helper

+ kratzert: Added ability to change label color in DSRGlWindow

+ kratzert: updated citation

+ kratzert: Fixed appearing of previous refinement status in "visualize output"

+ kratzert: Fixing wrong count of UNIT caused by FVAR count changes in commit 513

+ merge with kratzert

+ define switch for round removed as it makes problems in qt5

+ recent changes by daniel kratzert

+ logic of toggle bede lone objects was inverse

+ External programs: option to copy ins to res (program is a variant of shelxl)

+ small fix for MS Visual Studio 9.0...

+ load/save-Orientation(QString fn)

+ clearLists() to remove loaded structures

+ merge from daniel...

+ change element to H -> better position and label for H atoms.

+ change PART or RESI of selected atoms

+ fcf6 by hkl option now selaectable in base part of ShelXle (next to 'Calculate Maps')

+ hklf 3 and scaling and Matrix options work as well

+ SHEL and OMIT -2 2thetalim

+ dk:graphical improvements in dsrgui

+ test: create own fcf6 file (no LIST 6 required) HKLF 4 required. Start with -fcf6 to test

+ improved selection behavior on growed q-peaks

+ daniel introduced a checkbox for overriding an automated -b B-array guess.

+ fixed crash caused by large R(int) or R(sigma) values

+ better value for -b array

+ lableing oh hydrogen atoms was strange

+ Daniel improved the shx_helper

+ changes by daniel

+ thanks to satarsa code compiles also towards QT5

+ fix in dsr plugin by daniel

+ DK

+ -voxel 10x10x10 to fix Fourier map dimensions.

+ changes by Daniel

+ 'number of atoms in asymmetric unit to skip automatic distance calculation on loading'

+ 'hide fragment with symmetry or wo'

+ try tor refine until WHGT converges jumped top to bottom during refinement

+ improvments by daniel

+ unique H-labels for non zero part without residues

+ typos

+ ascii logo

+ changes by daniel k

+ export FFT maps as cube files

+ export static bede/lone defden =>to be checked

+ fixed some typos

+ changes by daniel...

+ LONE if m=2

+ belo find in structure

+ hide belo

+ again problems with weight ...aeh WGHT

+ links changed

+ some chages and fixes made by daniel

+ fix: some numbers were reported incorrectly in covergeWGHT()

+ fixes and featurers by DK

+ many improvments by Daniel Kratzert.

+ Daniel made a visual output plot widget

+ some fixes.

+ marked lines in editor can bes sorted by right click context menu.

+ fix resolution in FcvsFo was wrong caculated.

+ NEW FEATURE: Multi-Sample Anti-Aliasing (MSAA) use F4 to toggle it off

+ fix

+ multisample anti alias (msaa)

+ insert ACTA and refine

+ GLSL shader for atoms

+ shaders can be enabbed ony if suported by openGL implemntation.

+ replacing gluSphere by subdevided icosahedron in 3 different levels.

+ level of detail (LOD) should be: 2 less or equal then LOD less or equal then 4 .

+ recent changes from Daniel

+ daniel: Clicking on Invert also inverts the 3D view now.

+ daniels edits on DSR-GUI

+ About dialog reports about the 64/32 bit width used in the actual binary of ShelXle.

+ daniel

+ new SHELX commands LONE and BEDE included in the list of know instructions.

+ dsr updates by daniel

+ changes by daniel kratzert

+ memory leak when loading to large fcf maps fixed.

+ fixed this warningi: "libpng warning: iCCP: known incorrect sRGB profile".

+ some dsr features by daniel.

+ grow does not complete automatically anymore which helps loading larege alloy stuctures. Find 'complete' in pack menu.

+ fix of the crash fix before.

+ crashfix on structures with only 1 isolated atom.

+ colors of ENVI contact lines can be changed now.

+ improved visibility logic of hide hydrogens button.

+ fixed a problem with Qt older than 4.7

+ a blank button in top of the editor to prevent jumping lines when an error occurs by remarking a line.

+ Ga added to calculator

+ after loading a file all previous hidings are removed (q-peaks)

+ renaming residues class and number order issue fixed.

+ residues may be now of class "RESI" (RESI RESI 1 or RESI 1 RESI)

+ new features in calculator by pavlo

+ if saving screenshot fails some work arounds are used, but only in screen resolution.

+ multiple command line options are now possible for external programs

+ 1,3 Distance is now calulated beside the angle when clicking 3 atoms in a row (information window) [Ctrl]+[F5] reloads the current file from harddisk.

+ changes by Pavlo

+ fix UPDATE UNIT does not print numbers in Exp notation anymore

+ fix extra programs expecting any key can eat a new line now. (Mhh yummy!)

+ the offline help has ben removed there is a link for thoe onlien help now instead.

+ some improvements by Pavlo on his calculator