The ShelXle Revision History

+ fixing a crash when switching dark to light theme or back when Atom Styles dialog was opened before.

+ alpha channel of selected or focused atom color in Atom Styles and main window looked different.

+ ABIN instruction in ins/res files sets HKL selector to a hkl file with an existing related fab file if the one in hkl tag does not have such a file.

+ darkTheme was inconsistently stored in settings.

+ having empty lines before first atom in sort order lead to q-peak after HKLF instruction when renaming it to atom that would be sorted before first atom.

+ first time loading a res file fcf was not loaded.

+ fcf6 by hkl fixed crash by to unpatient clicking

+ fixed: Change Element of Selection removed part instructions.

+ fcf by hkl did not use the selected hkl file.

+ Create Q-peaks from fcf map. Q-peaks moved closer to the rest of the structure.

+ 'Change element of selection' made atoms isotrop.

+ date items in save history table were editable.

+ if a refinement result is withdrawn then the lst file is saved in a subdirectory of shelXlesaves for later inspection.

+ lst file when refinement fails was not shown

+ if there are more than 1 hklf 5 formatted files the switch to hklf5 dialog shows n columns for each hkl file. hkl file name is now a caption of these columns.

+ no conflicting rendering of maps while computation in background has not yet finished. (might also fixe freezes)

+ fixing labels in POVRay export (disturbed orientation)

+ switch for loading structures in least square plane orientation.

+ keep orientation on after refinement load.

+ POVRay export scaling improved.

+ saving a file does not reset view to least squares plane anymore.

+ fix of the last fix

+ fix for FREE with EQIV.

+ lsq plane in DSR plugin

+ lsqplane works also for structures that needs to grow.

+ least square plane default on file load.

+ lsq plane orientation used when orthographic/perspective view is changed.

+ orient structure in least squares plane. menu->view->move->... ALT+SHIFT+Space

+ Fourier Maps stability improved.

+ YouTube Videos in help menu linked.

+ screenshots showed labels even if they were toggled off.

+ Exit Rename Mode when DSR opens and disable it while DSR is open.

+ alternate to other monoclinic cell choices

+ triclinic cell to body centered non standard cell

+ '!' in the beginning of line allowed. (shelxl will probably handle it like lines beginning with a blank)

+ hide part -n ghost did not hide labels

+ crashfix: Thanks to Zongxuan Su and Shiyuan Zhang for finding. 'Keep Map Iso Values Fixed' checked caused a crash at program start.

+ switchToHKLF5 now takes number of twin domains from hklf 5 file if .abs file is not there.

+ 'switch to HKLF 5 refinement' did not use values from SADABS .abs file in the same directory.

+ MORE m.If m is negative, lists of parameters and the full covariance matrix are written to the .mat file. This .mat file was missing.

+ software rendering dll for qt6 was wrong.

+ in QT6.8 the refinement history had a too dark background color.

+ Qt 6.8

+ finally better placed labels.

+ testing a offset for labels.

+ hkl tag again before HKLF instruction, previous solution is gone after refinement. + it created a syntax error on first refinement after xt.

+ hkl tag after HKLF instruction

+ duplicate atoms where not highlighted in rename mode.

+ fixing more FREE BIND bugs...

+ Fixed issue with FREE and BIND with symmetry equivalent _$n

+ hkl tag contained an absolute path which can be an privacy issue. Now it's just the hkl file name instead

+ BIND with EQUIV sometimes created strange extra symmetry generated fragments.

+ 'xle-bond-list.txt' for debugging was created.

+ issues refining squeezed structures fixed.

+ pack inside given limits: bonds for part -n fixed.

+ hydrogen bonds for part -n Fixed issue

+ FREE and BIND combined with EQIV $N should now work.

+ skipping tiny triangles in maps.

+ sometimes maps where not rendered even when fcf6 was present.

+ on some graphic cards maps could result in a pseudo freeze. (probably fixed)

+ reducing reallocations on rectangular atom selection.

+ DSR internal option handling improved.

+ Render labels in a separate file did not work on MacOS

+ Fourier map settings now stored after changing instead of when closing ShelXle.

+ structure factor radio buttons in rename mode had size issues on HDPI screens.

+ render labels in separate file was broken for a while.

+ refinement worked only in verbosity level > 4 as intended.

+ WPDB did not work.

+ hkl tag was not always removed before refinement.

+ cif file was not copied back from refinement folder.

+ if res file did not exist refinement did not work.

+ stop gracefully did not work.

+ fixed issue with long file paths to working directory

+ switch2HKLF5 and switch2HKLF4 buttons next to HKLSelector

+ dsr manual link updated.

+ Alpha values of labels colors: values < 3 now result always in invisible background.

+ BIND and FREE did not use Residue specification like BIND_3 C1 C2.

+ HKL file selector to choose hkl files in the work folder. Selector defaults to basename.hkl on file load. A remark is set before HKLF instruction.

+ in free rotation mode only the left branch moves with [crtl + alt + middle mouse button ]

+ a missing HKLF caused a crash when creating a centroid.

+ reloading larger structures signal problems fixed.

+ splitRotate can now invert right and left branch.

+ accept drop of res files again.

+ fixes in AutoLabeling.

+ fixes in rename_selected.

+ fixes in clearStructure.

+ fixing some background thread issues.

+ SaveHistoryWidget now has the current file for comparison on the right. Different file names are filtered again.

+ HistoryWidget no longer saves and loads fcf files they are calculated from structure and hkl file instead.

+ saveAs now also copies the hkl file to the new name scheme (if it exists and target not yet).

+ some fixes for SaveHistoryWidget

+ fixing problem with detached programs using cmd.exe

+ SaveHistoryWidget redesigned with a QTableWidget.

+ drag-drop support for cif and pdb do not use large molecules!

+ missing files added

+ save history: item order reversed, more items per column.

+ if number of atoms in asymmetric unit exceeds limit then shortest distance matrix is calculated in the background.

+ squeeze is possible if platon.exe is in PATH.

+ default path for special edition

+ tests for special edition

+ movie file creation improved

+ toggle ADP did not update on qt5

+ bonds to new fixed Hydrogen atoms were not shown.

+ QContextMenuEvent issue on mac

+ "HFIX only on suitable atoms" was rejecting small but proper ADPs.

+ non positive definite atom cubes were too large in non GS shader.

+ non positive definite atoms were not always displayed as cubes. fixed.

+ size of isotropic and anisotropic ADPs was different from previous shaders. fixed.

+ contextMenuEvent behavior was different from 1506.

+ AulaWorker is now in its own file.

+ replacing geometry shader for atoms for faster rendering and better compatibility. GS is still there by unticking 'do not use geometry shader for atoms'

+ some export issues fixed

+ fixed: issues of hide part -n ghost and q-peaks issues

+ editor has new button "Replace Here to End".

+ pre compiler switches for qt6

+ color settings for overlay atoms (selected, focus, duplicates)

+ RX580 draws atoms now.

+ Deuterium atoms were not rendered in their different color.

+ defaults for maps changed.

+ FREE and BIND were not reflected in fragment numbers.

+ macOs needs a core profile

+ reduced text output.

+ drawMap obsolete.

+ env.insert("MESA_GL_VERSION_OVERRIDE","3.3COMPAT");//DSR uses fixed pipeline

+ isMainWindow needs just to check it's not the styles dialog

+ shaders.qrc got out of sync.

+ Software rendering had problems with shaders for unit cell and ENVI bonds => fixed.

+ excluded windows specific code.

+ software rendering requires "MESA_GL_VERSION_OVERRIDE" = "3.3FC"

+ OpenGL issues on Windows? Menu->File->"try ShelXle with software rendering" this will restart ShelXle and will be slower than hardware rendering.

+ Most Disagreeable Reflections had a non monospace font which led to ugly alignment.

+ Molecule is not rescaled after load Refinement results.

+ dsr: selectionChanged was not always emitted to update dsr

+ crash when atom styles is opened fixed.

+ optional Residue Highlighting.

+ some h-bonds were drawn as normal bonds.

+ freeze when remove H atoms when AFIX is not closed by AFIX 0 before HKLF.

+ this to nullptr to prevent casting error

+ some shaders added

+ there is no way around buggy AMD cards!

+ fab files can now also be shred from CIF files

+ some fixes

+ an attempt to fix the old AMD graphic card shader issues. To be tested.

+ save and load orientation was not working. Files have now a new format.

+ idle rotation did not work.

+ moving the structure was not in sync with mouse in orthographic mode

+ crash when toggling ball-stick/tubes without stucture loaded fixed.

+ hidden atoms showed up again when a atom is renamed.

+ hide part -N ghost was not working

+ hidden q-peaks still had a contextMenuEvent

+ minor improvements to BIND and FREE

+ Editor font was always reset to SourceCodePro

+ editor font size is better stored in settings.

+ shred a CIF and load its res does not require shredCIF.exe anymore. If there are more than one res file in the CIF file the first one is loaded the others appear in the recent file history. (File menu)

+ rotation center was reset on reload.

+ font size was reset to 24 on load.

+ ENVI changing settings (exclude q-peaks, only covalent bonds and ENVI rage) call showEnvi now.

+ several fixes in show symmetry elements.

+ fixed: RESI number was not always read correctly.

+ fixed: toggle Ortho view was broken.

+ workaround: shredCIF screen output appears to be broken. Work around should do it.

+ default editor font changed to SourceCodePro

+ POV-ray export was broken.

+ default of HFIX only on suitable atoms changed.

+ Editor font size was not stored in correct way to settings.

+ search was not visible for list file if editor is also visible.

+ atom styles changes to colors are directly used.

+ part highlighting is now also on bonds.

+ q-peaks stay hidden in rename mode.

+ window state is restored when loaded with file argument of via drop on exe icon.

+ grow ENVI

+ show only ENVI

+ complete functionality fixed

+ symmetry manager was broken

+ checked buttons have a green frame now.

+ some bugs fixed.

+ shaders added

+ fixed: qPeaks remained hidden after reload.

+ fixed: hidden qPeaks were focus and selectable.

+ fixed: highlighting of symmetry equivalents was always on.

+ edit atom styles: one can change demo molecule.

+ edit atom styles: settings for label color, selected label and in focus label color including label backgrounds.

+ DSR had wrong atom style.

+ Edit atom styles: MultiStyle uses a common default if all selected atoms have the same style.

+ Label background color is now more transparent for selected and atoms in focus => this will be user adjustable in future.

+ shift + drag with right mouse button scales the atom legend.

+ testing to use OpenGL 3.3 as requirement.

+ style dialog fixed

+ shader GLSL requirement set down to 4.0

+ number of free variables used: was counting sometimes q-peaks

+ rename suffix was at wrong index when opened a 2nd time

+ atom styles dialog completely reworked

+ 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