The ShelXle Revision History

Sorry for the many typos and cryptic comments.

Revision: 1124 2020-06-30 17:49:24  Windows Build:
Revision: 1123 2020-06-30 17:14:56  Mac Build:
Revision: 1122 2020-06-30 14:21:37  Windows Build:

+ png default instead of jpg

+ output to find memory problems

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

Revision: 1121 2020-06-24 18:04:46  Windows Build:
Revision: 1120 2020-06-24 17:09:49  Mac Build:
Revision: 1119 2020-06-24 17:04:36  Linux Build:

+ merge with daniels changes

Revision: 1118 2020-06-24 11:00:42  Windows Build:

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

Revision: 1117 2020-06-17 13:05:36  Windows Build:
Revision: 1116 2020-06-16 18:33:20  Mac Build:
Revision: 1115 2020-06-16 13:53:44  Linux Build:

+ line indenting with vim

Revision: 1114 2020-06-16 12:22:59  Windows Build:

+ 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)

Revision: 1113 2020-05-29 09:04:37  Windows Build:
Revision: 1112 2020-05-29 08:00:41  Mac Build:
Revision: 1111 2020-05-29 07:46:11  Linux Build:

+ fixed some issues in AutoLabeling

Revision: 1110 2020-05-27 14:33:07  Windows Build:

+ freeze in auto labeling fixed.

Revision: 1109 2020-05-25 18:37:30  Windows Build:
Revision: 1108 2020-05-25 17:50:20  Mac Build:
Revision: 1107 2020-05-25 14:15:10  Windows Build:

+ fixed: labels not updated when renamed

Revision: 1106 2020-05-15 14:24:28  Windows Build:
Revision: 1105 2020-05-12 14:37:06  Windows Build:

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

Revision: 1104 2020-05-10 11:27:40  Windows Build:
Revision: 1103 2020-05-10 10:23:28  Mac Build:

+ useTextures4Labels in settings

Revision: 1102 2020-05-08 13:41:49  Windows Build:

+ Texture based Labels as alternative for Qt's renderText

Revision: 1101 2020-04-29 13:28:21  Windows Build:
Revision: 1100 2020-04-29 12:44:22  Mac Build:
Revision: 1099 2020-04-28 14:42:53  Windows Build:

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

Revision: 1098 2020-04-27 14:19:59  Windows Build:

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

+ auto labeling might be a bit more reproduceable now.

Revision: 1097 2020-04-24 12:30:12  Windows Build:

+ try to improve auto labeling.

Revision: 1096 2020-04-22 18:43:20  Windows Build:
Revision: 1095 2020-04-22 16:47:19  Mac Build:
Revision: 1094 2020-04-22 14:38:03  Windows Build:

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

Revision: 1093 2020-04-21 18:17:09  Windows Build:
Revision: 1092 2020-04-21 16:11:02  Mac Build:
Revision: 1091 2020-04-21 14:46:16  Windows Build:

+ 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.

Revision: 1090 2020-04-20 14:51:10  Windows Build:

+ AutoLabeling works for C60F18 Fluorine atoms still missing.

+ fmax not defined in vc

Revision: 1089 2020-04-16 20:56:53  Linux Build: -AuLa Automatic Labeling still unfinisched but annulated ring sytems work somehow, direction of sequence need to be corrected.

+ AuLa icon added

Revision: 1088 2020-04-15 16:44:48  Windows Build:
Revision: 1087 2020-04-15 15:41:27  Mac Build:

+ +nullptr was not yet defined

Revision: 1086 2020-04-15 15:32:22  Linux Build:

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

+ Trying differen FileDialogs, probably they work in Catalina

+

Revision: 1085 2020-04-12 08:19:48  Mac Build:

+ testing Lion

Revision: 1084 2020-04-12 08:11:48  Mac Build:

+ testing Catalina lots of issues remain ...

Revision: 1083 2020-04-05 15:04:33  Windows Build:
Revision: 1082 2020-04-05 14:37:21  Mac Build:
Revision: 1081 2020-04-05 14:30:43  Linux Build:

+ bonds were drawn with back faces visible

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

Revision: 1080 2020-04-02 12:17:58  Windows Build:
Revision: 1079 2020-04-02 11:56:40  Mac Build:
Revision: 1078 2020-04-02 11:49:50  Linux Build:

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

Revision: 1077 2020-04-02 11:03:04  Mac Build:
Revision: 1076 2020-04-02 10:42:12  Linux Build:

+ buried display lists. Rest in pieces.

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

Revision: 1075 2020-03-30 12:44:40  Windows Build:

+ fixing resi numbers used did not always work.

Revision: 1074 2020-03-10 07:20:06  Windows Build:
Revision: 1073 2020-03-09 18:42:37  Mac Build:
Revision: 1072 2020-03-09 13:25:18  Windows Build: inherit labels tries to fit molecules.
Revision: 1071 2020-03-02 15:11:28  Windows Build:

+ 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

Revision: 1070 2020-02-17 17:27:19  Windows Build:
Revision: 1069 2020-02-17 16:47:23  Mac Build:
Revision: 1068 2020-02-17 15:46:17  Windows Build:

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

Revision: 1067 2020-02-16 10:14:27  Windows Build:

+ retired display lists for fourxle.

Revision: 1066 2020-02-13 14:02:36  Mac Build:

+ tidy up the code a bit

Revision: 1065 2020-02-10 19:43:25  Windows Build:
Revision: 1064 2020-02-10 19:13:18  Mac Build:

+ crashfix when 'calculate Maps' is unchecked at startup

Revision: 1063 2020-02-10 15:45:39  Windows Build:

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

+ statusMessages are piped to other windows

Revision: 1062 2020-02-07 20:38:29  Windows Build:
Revision: 1061 2020-02-07 19:36:03  Mac Build:

+ defden with darkorange and teal as color

Revision: 1060 2020-02-07 16:30:19  Windows Build:

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

Revision: 1059 2020-02-07 09:14:55  Linux Build:

+ +adding ideal_defden.cpp ideal_defden.h

Revision: 1058 2020-02-07 09:13:03  Linux Build:

+ first time using threads...

Revision: 1057 2020-02-06 17:50:20  Linux Build:

+ tested

Revision: 1056 2020-02-06 16:32:40  Linux Build:

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

Revision: 1055 2020-02-04 20:51:22  Linux Build:
Revision: 1054 2020-02-04 20:48:05  Linux Build:

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

Revision: 1053 2020-02-03 18:13:42 
Revision: 1052 2020-02-03 17:45:59  Mac Build:

+ some fixes

Revision: 1051 2020-02-03 16:58:03  Linux Build:

+ some ADP fixes

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

Revision: 1050 2020-02-02 19:55:21  Mac Build:
Revision: 1049 2020-02-02 19:39:29  Linux Build:
Revision: 1048 2020-02-02 19:15:09  Windows Build:
Revision: 1047 2020-02-02 18:42:33  Mac Build:

+ ufiso_org and isIso transfomation (I missed some parts)

+ moved Code from window.cpp to codeeditor.cpp

Revision: 1046 2020-01-30 19:37:57  Windows Build:
Revision: 1045 2020-01-30 18:46:22  Mac Build:
Revision: 1044 2020-01-30 18:30:25  Linux Build:

+ 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)

Revision: 1043 2020-01-24 13:53:50  Windows Build:
Revision: 1042 2020-01-23 22:47:47  Linux Build:

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

Revision: 1041 2020-01-23 14:16:54  Windows Build:
Revision: 1040 2020-01-23 13:28:23  Mac Build:
Revision: 1039 2020-01-23 12:59:42  Linux Build:

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

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

Revision: 1038 2020-01-22 14:46:42  Windows Build:

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

Revision: 1037 2020-01-22 13:09:32  Windows Build:

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

Revision: 1036 2020-01-22 10:57:39  Linux Build:

+ steps to make a fast reload possible

Revision: 1035 2020-01-17 14:13:00  Windows Build:

+ try to get less warnings VS2008.

+ invertHidden 'hides everything bug' Fixed.

Revision: 1034 2020-01-13 19:16:18  Windows Build:
Revision: 1033 2020-01-13 18:50:04  Mac Build:
Revision: 1032 2020-01-13 18:27:09  Linux Build:

+ 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'

Revision: 1031 2020-01-09 16:30:04  Linux Build:

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

Revision: 1030 2019-12-27 14:45:27  Windows Build:
Revision: 1029 2019-12-27 14:02:30  Mac Build:
Revision: 1028 2019-12-27 13:46:06  Linux Build:

+ made some Actions Public...

+ ResiClassComboBox to reuse existing Resi ClassNames

+ crashfix fcf6 from hkl

+ 'ALT+D' to start DSR plugin

Revision: 1027 2019-12-18 18:53:15  Windows Build:
Revision: 1026 2019-12-18 17:57:05  Mac Build:
Revision: 1025 2019-12-18 15:21:55  Linux Build:

+ 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

Revision: 1024 2019-12-14 14:53:30  Windows Build:

+ fcf6 from hkl is now faster on unmerged data.

Revision: 1023 2019-12-13 21:16:53  Mac Build:

+ 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

Revision: 1022 2019-12-08 07:33:04  Windows Build:

+ keep iso values works

+ ortho perspective works on startup

+ installer Branding contains build date

Revision: 1021 2019-12-07 10:53:37  Mac Build:

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

Revision: 1020 2019-12-06 11:00:41  Linux Build:

+ merge from dk

Revision: 1019 2019-12-06 10:57:15  Mac Build:

+ 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)

Revision: 1018 2019-12-02 18:19:59  Windows Build:
Revision: 1017 2019-12-02 17:51:36  Mac Build:
Revision: 1016 2019-11-28 12:06:53  Linux Build:

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

Revision: 1015 2019-11-27 15:43:30  Linux Build:

+ load_sheldrick -> public

Revision: 1014 2019-11-25 14:35:15  Windows Build: installer icons
Revision: 1013 2019-11-25 13:46:28  Mac Build:
Revision: 1012 2019-11-25 13:17:54  Linux Build:

+ 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.

Revision: 1011 2019-11-16 08:05:13  Linux Build:
Revision: 1010 2019-11-14 05:06:01  Linux Build:

+ WhatsThis in Helpmenu

Revision: 1009 2019-11-13 13:06:03  Linux Build:

+ adding some WhatsThis information kindly provided by Tobias Stuerzer.

Revision: 1008 2019-11-06 16:34:21  Windows Build:
Revision: 1007 2019-11-06 06:25:51  Mac Build:

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

+ -NH2 improved

Revision: 1006 2019-10-31 04:45:40  Mac Build:

+ -NH2 improvements (to be tested)

+ qSort deprecateed in Qt5 replaced by std:sort

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

Revision: 1005 2019-10-29 21:04:29  Windows Build:
Revision: 1004 2019-10-29 20:21:34  Mac Build:

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

Revision: 1003 2019-10-29 11:43:30  Linux Build:

+ 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.

Revision: 1002 2019-10-25 04:40:08  Mac Build:
Revision: 1001 2019-10-23 12:48:45  Linux Build:

+ trying to improve defden export IDEALBEDELONEBODD

Revision: 1000 2019-10-21 19:02:45  Windows Build:
Revision: 999 2019-10-21 18:30:53  Mac Build:
Revision: 998 2019-10-21 16:49:20  Linux Build:

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

+ open saveHistory from refinement history

Revision: 997 2019-10-20 18:11:10  Windows Build:
Revision: 996 2019-10-20 17:42:32  Mac Build:

+ crashfix

Revision: 995 2019-10-18 15:54:39  Linux Build:

+ changes by Daniel and christian on addSADI feature

Revision: 994 2019-10-17 17:53:14  Windows Build:
Revision: 993 2019-10-17 17:26:26  Mac Build:

+ savehistory styling

Revision: 992 2019-10-17 12:50:26  Linux Build:

+ Memory eating PSE should be gone

+ insertSADI from Daniel merged with modifications

+ same for load_sheldrick

Revision: 991 2019-10-11 16:44:45  Windows Build:
Revision: 990 2019-10-11 15:43:25  Mac Build: Bonds w.o. gluCylinder works. SaveHistory less freaky buttons.
Revision: 989 2019-10-04 18:25:52  Linux Build:

+ test of gluCylinder replacement

Revision: 988 2019-08-26 19:36:39  Windows Build:
Revision: 987 2019-08-26 18:31:02  Mac Build:
Revision: 986 2019-08-26 14:50:12  Linux Build:

+ fixes by Daniel

+ BELO in Legend

+ Hide Logic for BEDE LONE objects

+ HFIX 148 probably improved

Revision: 985 2019-08-05 18:35:19  Windows Build:
Revision: 984 2019-08-05 17:14:34  Mac Build:
Revision: 983 2019-08-05 14:31:30  Linux Build:

+ extra program icons: alternative icons can be used/

+ Legend toggled off stay off on restart

Revision: 982 2019-08-04 20:03:47  Mac Build:

+ icon text overlay: font size scalable and toggle off

Revision: 981 2019-08-01 20:39:26  Windows Build:
Revision: 980 2019-08-01 19:16:48  Mac Build:
Revision: 979 2019-08-01 16:20:31  Linux Build:

+ 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.

Revision: 978 2019-07-31 21:34:39  Windows Build:

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

Revision: 977 2019-07-31 18:36:03  Mac Build:
Revision: 976 2019-07-31 14:52:11  Linux Build:

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

Revision: 975 2019-07-29 21:10:09  Windows Build:

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

Revision: 974 2019-07-29 19:12:33  Mac Build:

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

+ An atom key legend

Revision: 973 2019-07-15 15:16:20 
Revision: 972 2019-07-15 14:05:59  Mac Build:
Revision: 971 2019-07-15 13:56:27  Linux Build:

+ Ubuntu 16.04 needed more precise compiler switches

Revision: 970 2019-07-14 14:54:44  Windows Build:
Revision: 969 2019-07-14 14:29:57  Mac Build:

+ reverted nullptr which does now work on my macbook

Revision: 968 2019-07-14 14:03:45  Linux Build:

+ fixes by Daniel

Revision: 967 2019-07-13 07:27:47  Windows Build:
Revision: 966 2019-07-13 06:28:51  Mac Build:

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

Revision: 965 2019-07-12 13:44:06  Windows Build:

+ minor fixes in installer script.

Revision: 964 2019-07-12 13:01:36  Windows Build:
Revision: 963 2019-07-12 11:30:34  Windows Build:

+ new installer for 64bit Qt5 Version

+ new installer banner pictures

Revision: 962 2019-07-12 11:28:04  Linux Build:

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

Revision: 961 2019-07-08 19:45:49  Windows Build:
Revision: 960 2019-07-08 19:20:52  Windows Build:
Revision: 959 2019-07-08 18:59:35  Mac Build:

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

Revision: 958 2019-05-16 15:14:00  Windows Build:
Revision: 957 2019-05-16 14:51:40  Mac Build:
Revision: 956 2019-05-16 06:53:40  Linux Build:

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

Revision: 955 2019-03-31 05:57:02  Windows Build:
Revision: 954 2019-03-31 05:37:29  Windows Build:
Revision: 953 2019-03-31 05:32:43  Linux Build:

+ fixes by Daniel

Revision: 952 2019-02-13 19:11:36  Windows Build:

+ Shredcif.exe was not found from PATH environment variable

Revision: 951 2019-02-13 18:58:46  Mac Build:
Revision: 950 2019-02-13 18:53:40  Linux Build:

+ DSR: fixed bug that prevented fragment export from DSR

Revision: 949 2019-01-17 19:17:45  Windows Build:
Revision: 948 2019-01-17 18:51:39  Mac Build:
Revision: 947 2019-01-17 18:37:30  Linux Build: delete all Q-peaks/ delete all hydrogen atoms lead to "show all" without changong the button states.
Revision: 946 2018-12-20 13:21:10  Windows Build:
Revision: 945 2018-12-20 13:06:21  Mac Build:
Revision: 944 2018-12-20 13:01:48  Linux Build:

+ select ENVI

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

Revision: 943 2018-12-03 14:56:30  Windows Build:
Revision: 942 2018-12-03 14:34:38  Mac Build:
Revision: 941 2018-12-03 14:29:51  Linux Build:

+ pack inside given limits

Revision: 940 2018-10-24 17:31:21  Windows Build:
Revision: 939 2018-10-24 17:06:56  Mac Build:
Revision: 938 2018-10-24 17:01:17  Linux Build:

+ crashfix auto-HFix

Revision: 937 2018-08-25 19:55:16  Windows Build:
Revision: 936 2018-08-25 18:36:58  Mac Build:

+ shred a CIF and load its res

Revision: 935 2018-08-24 09:04:53  Windows Build:
Revision: 934 2018-08-24 08:55:30  Mac Build:
Revision: 933 2018-08-24 08:41:25  Linux Build:

+ daniels dsr window improvements

Revision: 932 2018-08-18 08:55:29 
Revision: 931 2018-08-18 08:30:35  Mac Build:
Revision: 930 2018-08-18 08:26:20  Linux Build:

+ daniels latest changes...

Revision: 929 2018-07-21 19:09:32  Windows Build:
Revision: 928 2018-07-21 18:54:59  Mac Build:

+ fixing a crash with DISP instructions

Revision: 927 2018-07-10 14:14:11  Windows Build:
Revision: 926 2018-07-10 13:54:53  Mac Build:
Revision: 925 2018-07-10 13:48:04  Linux Build:

+ bugfix centrois causing a crash

Revision: 924 2018-06-07 20:01:53  Windows Build:
Revision: 923 2018-06-07 19:42:43  Mac Build:
Revision: 922 2018-06-07 19:37:13  Linux Build:

+ round...

Revision: 921 2018-06-07 18:02:10  Windows Build:
Revision: 920 2018-06-07 17:49:11  Mac Build:
Revision: 919 2018-06-07 17:43:26  Linux Build:

+ DSR citation updated.

+ int getFvarCntr(int fvar);

+ #define round for visual studio 8

Revision: 918 2018-05-23 17:09:35  Windows Build:
Revision: 917 2018-05-23 16:58:25  Mac Build:
Revision: 916 2018-05-23 16:53:45  Linux Build:

+ finish shelxl gracefully so that results are in res file

Revision: 915 2018-05-15 13:50:48  Windows Build:
Revision: 914 2018-05-15 13:09:06  Mac Build:
Revision: 913 2018-05-15 13:02:37  Linux Build:

+ 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

Revision: 912 2018-04-24 08:16:59  Windows Build:
Revision: 911 2018-04-24 08:06:13  Mac Build:
Revision: 910 2018-04-24 08:01:59  Linux Build:

+ merge with kratzert

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

Revision: 909 2018-04-20 09:34:21  Windows Build:
Revision: 908 2018-04-20 09:21:50  Mac Build:
Revision: 907 2018-04-20 09:17:50  Linux Build: fixed a '642' message
Revision: 906 2018-04-20 08:41:16  Mac Build:
Revision: 905 2018-04-20 08:37:15  Linux Build:

+ recent changes by daniel kratzert

+ logic of toggle bede lone objects was inverse

Revision: 904 2018-03-12 17:18:06  Windows Build:
Revision: 903 2018-03-12 17:06:58  Mac Build:
Revision: 902 2018-03-12 17:02:18  Linux Build:

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

Revision: 901 2018-02-23 07:29:48  Linux Build:

+ small fix for MS Visual Studio 9.0...

Revision: 900 2018-02-21 17:27:55  Windows Build:
Revision: 899 2018-02-21 17:12:16  Mac Build:
Revision: 898 2018-02-21 17:04:25  Linux Build:

+ load/save-Orientation(QString fn)

+ clearLists() to remove loaded structures

Revision: 897 2018-02-13 14:21:05  Windows Build:
Revision: 896 2018-02-13 14:08:32  Mac Build:
Revision: 895 2018-02-13 14:01:40  Linux Build:

+ merge from daniel...

Revision: 894 2018-02-06 15:28:46  Windows Build:
Revision: 893 2018-02-06 15:15:49  Mac Build:
Revision: 892 2018-02-06 15:02:17  Linux Build:

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

Revision: 891 2018-01-19 16:20:01  Windows Build:
Revision: 890 2018-01-19 16:05:58  Mac Build:
Revision: 889 2018-01-19 16:01:39  Linux Build:

+ change PART or RESI of selected atoms

Revision: 888 2018-01-16 14:45:49  Windows Build:
Revision: 887 2018-01-16 14:09:49  Linux Build:

+ 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

Revision: 886 2018-01-11 12:49:30  Windows Build: -fcf6 now works also on Windows
Revision: 885 2018-01-11 10:40:05  Windows Build:
Revision: 884 2018-01-11 10:18:47  Mac Build:
Revision: 883 2018-01-11 10:09:12  Linux Build:

+ dk:graphical improvements in dsrgui

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

Revision: 882 2017-12-13 12:25:04  Windows Build:
Revision: 881 2017-12-13 12:08:27  Mac Build:
Revision: 880 2017-12-13 12:03:22  Linux Build:
Revision: 879 2017-12-12 20:39:59  Windows Build:
Revision: 878 2017-12-12 20:25:56  Mac Build:
Revision: 877 2017-12-12 20:11:54  Linux Build:

+ improved selection behavior on growed q-peaks

Revision: 876 2017-12-06 15:29:44  Windows Build:
Revision: 875 2017-12-06 15:07:23  Mac Build:
Revision: 874 2017-12-06 15:01:10  Linux Build:

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

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

Revision: 873 2017-11-30 21:29:06  Windows Build:
Revision: 872 2017-11-30 20:38:21  Mac Build:
Revision: 871 2017-11-30 20:33:16  Linux Build:

+ better value for -b array

Revision: 870 2017-11-19 07:30:06  Windows Build:
Revision: 869 2017-11-19 07:17:46  Mac Build:
Revision: 868 2017-11-19 07:13:07  Linux Build:

+ lableing oh hydrogen atoms was strange

+ Daniel improved the shx_helper

Revision: 867 2017-11-06 10:03:22  Windows Build:
Revision: 866 2017-11-06 09:51:03  Mac Build:
Revision: 865 2017-11-06 09:45:52  Linux Build:

+ changes by daniel

+ thanks to satarsa code compiles also towards QT5

Revision: 864 2017-10-23 07:53:24  Windows Build:
Revision: 863 2017-10-23 07:39:03  Mac Build:
Revision: 862 2017-10-23 07:31:39  Linux Build:

+ fix in dsr plugin by daniel

Revision: 861 2017-08-04 08:51:51  Windows Build:
Revision: 860 2017-08-04 08:41:53  Mac Build: now 79 characters per line are the new maximum in shelxl.
Revision: 859 2017-07-04 17:59:20 
Revision: 858 2017-07-04 17:43:13  Mac Build:
Revision: 857 2017-07-04 13:06:16  Linux Build: m=4
Revision: 856 2017-07-03 17:55:15  Windows Build:
Revision: 855 2017-07-03 17:41:58  Mac Build:
Revision: 854 2017-07-03 17:37:11  Linux Build: some more lone
Revision: 853 2017-06-21 08:45:45  Windows Build:
Revision: 852 2017-06-21 08:30:04  Mac Build:
Revision: 851 2017-06-21 08:16:37  Linux Build:

+ DK

+ -voxel 10x10x10 to fix Fourier map dimensions.

Revision: 850 2017-05-30 07:35:47  Windows Build:
Revision: 849 2017-05-30 07:21:43  Mac Build:
Revision: 848 2017-05-30 07:14:43  Linux Build:

+ changes by Daniel

Revision: 847 2017-05-24 13:09:33  Windows Build:
Revision: 846 2017-05-24 12:53:31  Mac Build:
Revision: 845 2017-05-24 12:49:03  Linux Build:

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

+ 'hide fragment with symmetry or wo'

Revision: 844 2017-05-02 13:48:34  Windows Build:
Revision: 843 2017-05-02 13:25:54  Mac Build:
Revision: 842 2017-05-02 13:20:47  Linux Build:

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

Revision: 841 2017-04-21 21:52:20  Windows Build:
Revision: 840 2017-04-21 21:38:01  Mac Build: fix in fix some parameters.
Revision: 839 2017-03-31 13:55:52  Windows Build:
Revision: 838 2017-03-31 13:29:13  Mac Build:
Revision: 837 2017-03-31 13:10:09  Linux Build:

+ improvments by daniel

+ unique H-labels for non zero part without residues

Revision: 836 2017-03-13 12:26:14  Windows Build:
Revision: 835 2017-03-13 12:15:05  Mac Build:
Revision: 834 2017-03-13 12:08:52  Linux Build:

+ typos

+ ascii logo

+ changes by daniel k

Revision: 833 2017-02-09 21:59:54  Windows Build:
Revision: 832 2017-02-09 17:38:39  Mac Build:
Revision: 831 2017-02-09 15:55:39  Linux Build:

+ export FFT maps as cube files

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

+ fixed some typos

+ changes by daniel...

Revision: 830 2017-02-03 19:03:45  Windows Build:
Revision: 829 2017-02-03 18:48:57  Mac Build:
Revision: 828 2017-02-03 15:06:48  Linux Build:

+ LONE if m=2

+ belo find in structure

+ hide belo

Revision: 827 2017-02-01 21:56:05  Windows Build: bede needs 6 arguments
Revision: 826 2017-02-01 20:53:01  Linux Build:

+ again problems with weight ...aeh WGHT

Revision: 825 2017-01-27 17:45:36  Windows Build:
Revision: 824 2017-01-27 17:16:04  Mac Build:
Revision: 823 2017-01-27 14:50:39  Linux Build:

+ links changed

Revision: 822 2017-01-25 16:43:35  Mac Build: belo only bede sofar
Revision: 821 2017-01-24 23:07:52  Windows Build: now 'change Element to' in contextMenuEvent is not there when symmetry equivalent atoms are clicked.
Revision: 820 2017-01-24 22:40:36  Mac Build:
Revision: 819 2017-01-24 22:20:24  Linux Build:

+ some chages and fixes made by daniel

Revision: 818 2017-01-05 21:48:00  Mac Build:
Revision: 817 2017-01-05 21:31:02  Windows Build:

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

Revision: 816 2016-11-03 14:24:34  Windows Build:
Revision: 815 2016-11-03 13:52:49  Mac Build:
Revision: 814 2016-11-03 12:06:14  Linux Build:
Revision: 813 2016-10-22 20:30:52  Windows Build:
Revision: 812 2016-10-22 05:22:21  Mac Build:
Revision: 811 2016-10-22 05:06:39  Linux Build:

+ fixes and featurers by DK

Revision: 810 2016-10-14 16:46:25  Mac Build:
Revision: 809 2016-10-14 15:11:03  Windows Build:
Revision: 808 2016-10-14 14:42:38  Linux Build:

+ many improvments by Daniel Kratzert.

Revision: 807 2016-09-11 15:59:06  Windows Build:
Revision: 806 2016-09-11 15:27:53  Mac Build:
Revision: 805 2016-09-11 14:58:26  Linux Build:

+ Daniel made a visual output plot widget

Revision: 804 2016-09-03 16:47:41  Windows Build:
Revision: 803 2016-09-03 16:08:05  Linux Build:

+ some fixes.

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

Revision: 802 2016-08-23 20:40:38  Mac Build:
Revision: 801 2016-08-23 15:02:23  Windows Build:
Revision: 800 2016-08-23 13:20:48  Linux Build:

+ fix resolution in FcvsFo was wrong caculated.

Revision: 799 2016-08-16 23:37:21  Mac Build:
Revision: 798 2016-08-16 13:53:20  Windows Build:
Revision: 797 2016-08-16 12:40:06  Linux Build: fix
Revision: 796 2016-08-16 08:39:43  Linux Build: - REMOVED FEATURE: depth cueing - REMOVED FEATURE: x-ray view

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

Revision: 795 2016-08-11 20:15:31  Mac Build:
Revision: 794 2016-08-11 13:50:16  Windows Build: minimum GLSL Version is 1.20 on systems that do not met this shaders are disabled.
Revision: 793 2016-08-10 01:47:51  Windows Build:

+ fix

Revision: 792 2016-08-09 22:18:43  Windows Build: using now QGLShaderProgram
Revision: 791 2016-08-09 17:43:32  Mac Build:

+ multisample anti alias (msaa)

+ insert ACTA and refine

Revision: 790 2016-08-09 09:42:07  Linux Build:

+ 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 .

Revision: 789 2016-08-02 17:27:43  Windows Build:
Revision: 788 2016-08-02 16:42:04  Mac Build:
Revision: 787 2016-08-02 14:09:07  Linux Build: more polyeders fixing some bugs
Revision: 786 2016-07-15 20:45:59  Windows Build:
Revision: 785 2016-07-15 20:12:58  Mac Build: display List names bas and wirbas are now static const int variables
Revision: 784 2016-07-15 13:16:46  Linux Build:
Revision: 783 2016-07-14 17:50:55  Windows Build:
Revision: 782 2016-07-14 17:32:12  Mac Build: improved GLList handling...
Revision: 781 2016-07-14 14:55:01  Linux Build: recent changes by daniel
Revision: 780 2016-07-08 09:25:10  Windows Build:
Revision: 779 2016-07-08 09:10:55  Linux Build:
Revision: 778 2016-07-08 09:08:57  Linux Build:

+ recent changes from Daniel

Revision: 777 2016-07-08 00:16:18  Mac Build:
Revision: 776 2016-07-07 19:05:44  Windows Build: 64 bit version
Revision: 775 2016-07-07 13:04:07  Linux Build: improved use of glu Quadrics.
Revision: 774 2016-07-04 17:29:24  Mac Build:
Revision: 773 2016-07-04 14:47:26  Linux Build:

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

Revision: 772 2016-07-04 09:44:51  Linux Build:

+ daniels edits on DSR-GUI

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

Revision: 771 2016-06-30 09:10:58  Windows Build:
Revision: 770 2016-06-02 21:24:47  Windows Build:
Revision: 769 2016-06-02 21:05:16  Mac Build:
Revision: 768 2016-06-02 15:51:13  Linux Build:

+ daniel

Revision: 767 2016-06-01 08:18:37  Linux Build:

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

+ dsr updates by daniel

Revision: 766 2016-05-20 16:50:24  Windows Build:
Revision: 765 2016-05-20 11:27:47  Linux Build:

+ changes by daniel kratzert

+ memory leak when loading to large fcf maps fixed.

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

Revision: 764 2016-04-05 19:16:54  Windows Build:
Revision: 763 2016-04-05 19:06:21  Mac Build:
Revision: 762 2016-04-05 19:01:06  Linux Build:
Revision: 761 2016-04-04 18:26:39  Windows Build:
Revision: 760 2016-04-04 18:08:54  Mac Build:
Revision: 759 2016-04-04 14:28:15  Linux Build:

+ some dsr features by daniel.

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

Revision: 758 2016-01-26 17:39:09  Windows Build:
Revision: 757 2016-01-26 16:52:20  Mac Build:
Revision: 756 2016-01-26 16:02:37  Linux Build: here comes the DSR plugin. Thaks to Daniel Kratzert for this contribution!
Revision: 755 2016-01-26 14:22:54  Linux Build: fix of the fix in Rev 751
Revision: 754 2016-01-26 13:07:58  +Layout for History widget
Revision: 753 2016-01-14 22:59:25  Windows Build:
Revision: 752 2016-01-14 22:43:07  Mac Build:
Revision: 751 2016-01-14 22:28:05  fixed a freeze when the " REM" was not atthe beginning of a line in .lst file
Revision: 750 2015-11-21 21:17:26  Windows Build:
Revision: 749 2015-11-21 21:07:53  Mac Build:

+ fix of the crash fix before.

Revision: 748 2015-11-13 13:03:25  Windows Build:
Revision: 747 2015-11-13 12:49:09  Mac Build:
Revision: 746 2015-11-13 12:41:26  Linux Build:

+ crashfix on structures with only 1 isolated atom.

+ colors of ENVI contact lines can be changed now.

Revision: 745 2015-10-16 19:26:46  Mac Build:

+ improved visibility logic of hide hydrogens button.

Revision: 744 2015-10-16 14:27:16  Linux Build:
Revision: 743 2015-10-09 15:55:57  Mac Build:
Revision: 742 2015-10-09 12:19:40  Windows Build:
Revision: 741 2015-10-09 11:45:17  Linux Build: A useless Error Message on Windows computers with touch screens will no longer show up.
Revision: 740 2015-08-20 20:57:46  Windows Build:
Revision: 739 2015-08-20 20:35:00  Mac Build:
Revision: 738 2015-08-20 14:09:31  Linux Build: some zoom and matrix funtions for testing ...
Revision: 737 2015-08-10 16:34:15  Windows Build:
Revision: 736 2015-08-10 16:10:42  Linux Build: crashfix for autoHFIX
Revision: 735 2015-08-06 18:17:23  Mac Build:
Revision: 734 2015-08-06 10:02:08  Windows Build:
Revision: 733 2015-08-06 09:52:21  Linux Build:

+ fixed a problem with Qt older than 4.7

Revision: 732 2015-07-13 17:56:42  Windows Build:
Revision: 731 2015-07-13 17:40:35  Mac Build:
Revision: 730 2015-07-13 17:30:17  Linux Build: fixed some crashes when functions are used without files loaded
Revision: 729 2015-07-03 07:22:13  Windows Build:
Revision: 728 2015-07-03 04:57:25  Mac Build:
Revision: 727 2015-07-02 10:06:35  Linux Build: some fixes by Joerg Kaercher
Revision: 726 2015-07-01 16:38:53  Mac Build:
Revision: 725 2015-07-01 13:42:03  Windows Build:
Revision: 724 2015-07-01 13:02:49  Linux Build: bugixes by joerg kaercher
Revision: 723 2015-06-02 20:08:41  Windows Build:
Revision: 722 2015-06-02 19:40:40  Mac Build:
Revision: 721 2015-06-02 15:48:14  Linux Build:

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

Revision: 720 2015-05-08 07:37:24  Mac Build:
Revision: 719 2015-05-08 07:26:08  Windows Build:
Revision: 718 2015-05-07 14:03:31  Linux Build:

+ 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)

Revision: 717 2015-04-14 19:14:36  Mac Build:
Revision: 716 2015-04-14 19:04:44  Windows Build:
Revision: 715 2015-04-14 09:12:54  Linux Build: fix: sort order menu option was missing.
Revision: 714 2015-03-19 18:59:22  Windows Build:
Revision: 713 2015-03-19 18:38:51  Mac Build: some fixes for APEXIII
Revision: 712 2015-03-05 19:43:39  Mac Build:
Revision: 711 2015-03-05 09:43:11  Windows Build:
Revision: 710 2015-03-05 08:05:12  Linux Build:

+ new features in calculator by pavlo

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

Revision: 709 2015-02-02 23:06:14  Windows Build:
Revision: 708 2015-02-02 22:05:59  Mac Build:
Revision: 707 2015-02-02 14:39:52  Linux Build:

+ 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.

Revision: 706 2015-01-23 13:47:27  Mac Build:
Revision: 705 2015-01-23 13:30:00  Windows Build:
Revision: 704 2015-01-23 11:29:36  Linux Build:

+ 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.

Revision: 703 2015-01-16 22:24:41  Windows Build:
Revision: 702 2015-01-16 22:10:36  Mac Build:
Revision: 701 2015-01-16 12:54:55  Linux Build:

+ some improvements by Pavlo on his calculator

Revision: 700 2015-01-12 16:18:28  Mac Build: