The ShelXle Revision History

Sorry for the many typos and cryptic comments.

Revision: 1320 2021-09-17 05:32:52  Windows Build:
Revision: 1319 2021-09-17 05:09:57  Windows Build:

+ fixed some typos

Revision: 1318 2021-09-09 13:05:23  Windows Build:
Revision: 1317 2021-09-09 12:55:31  Windows Build:

+ POVRAY inc path fixed

Revision: 1316 2021-09-09 12:46:25  Windows Build:

+ fix in add Hydroxyl Hydrogen atom to ...

+ part highlighting now also in PovRay output

Revision: 1315 2021-09-07 12:12:07  Windows Build:
Revision: 1314 2021-09-07 11:55:44  Linux Build:
Revision: 1313 2021-09-07 11:44:28  Windows Build:
Revision: 1312 2021-09-07 10:39:59  Windows Build:

+ improvements to merohedral twin test function

Revision: 1311 2021-09-06 10:09:27  Windows Build:
Revision: 1310 2021-09-06 09:34:33  Windows Build:

+ test for merohedral twinning

+ Fixed some issues with AFIX 153

Revision: 1309 2021-08-27 13:27:03  Windows Build:
Revision: 1308 2021-08-27 13:12:30  Mac Build:

+ internally: renaming icons directory in xle-icons

Revision: 1307 2021-08-27 11:47:04  Windows Build:

+ 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

Revision: 1306 2021-08-25 11:05:15  Windows Build:
Revision: 1305 2021-08-25 10:48:52  Mac Build:

+ POVRAY cylinders may not be of zero length.

Revision: 1304 2021-08-25 10:06:16  Windows Build:

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

Revision: 1303 2021-08-25 06:28:12  Mac Build:

+ try to remove some Qt5.15 deprection warnings.

Revision: 1302 2021-08-16 09:49:23  Windows Build:
Revision: 1301 2021-08-16 09:10:02  Mac Build:

+ Povray exports default to transparent back ground.

Revision: 1300 2021-08-12 07:30:01  Windows Build:
Revision: 1299 2021-08-12 07:11:25  Windows Build:

+ bars in history widget have been sometimes too large.

Revision: 1298 2021-08-10 07:16:40  Windows Build:
Revision: 1297 2021-08-10 07:00:02  Windows Build:

+ alt + wheel to change the fog range.

+ mist or fog is disabled in orthographic projection.

Revision: 1296 2021-08-09 11:08:39  Windows Build:
Revision: 1295 2021-08-09 10:44:26  Windows Build:

+ depthCueing fog or mist ALT+M

Revision: 1294 2021-08-09 07:15:40  Windows Build:

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

Revision: 1293 2021-07-30 05:33:21  Windows Build:
Revision: 1292 2021-07-30 04:53:15  Windows Build:

+ some debug output removed

+ extra icons can be svg file type

Revision: 1291 2021-07-30 03:51:02  Linux Build:

+ include was missing

Revision: 1290 2021-07-26 06:07:22  Windows Build:
Revision: 1289 2021-07-26 04:46:09  Mac Build: .

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

Revision: 1288 2021-07-21 12:55:20  Windows Build:

+ 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.

Revision: 1287 2021-07-20 08:35:23  Windows Build:
Revision: 1286 2021-07-20 07:51:05  Windows Build:

+ rotation center jumped after save after rename

Revision: 1285 2021-07-14 05:27:44  Windows Build:
Revision: 1284 2021-07-13 13:43:08  Windows Build:

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

Revision: 1283 2021-07-12 06:21:02  Windows Build:
Revision: 1282 2021-07-12 05:37:09  Windows Build:

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

Revision: 1281 2021-07-05 07:24:59  Windows Build:
Revision: 1280 2021-07-02 11:57:09  Windows Build: change element duplicate label problem
Revision: 1279 2021-07-02 10:06:02  Windows Build:

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

Revision: 1278 2021-06-29 09:47:33  Windows Build:
Revision: 1277 2021-06-29 08:42:39  Mac Build:

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

Revision: 1276 2021-06-29 07:21:14  Windows Build:

+ KeyBindings shown in Help Menu

Revision: 1275 2021-06-22 08:53:15  Windows Build:
Revision: 1274 2021-06-22 06:23:47  Windows Build:

+ new icons for contour plot

Revision: 1273 2021-06-14 14:06:16  Windows Build:
Revision: 1272 2021-06-14 12:53:36  Windows Build:

+ 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.

Revision: 1271 2021-06-11 10:15:58  Windows Build:

+ fine tuning icons

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

+ user chosen font stays when changing theme

Revision: 1270 2021-06-10 14:56:46  Windows Build: installers updated for svg support
Revision: 1269 2021-06-09 13:24:07  Windows Build:
Revision: 1268 2021-06-09 13:21:10  Windows Build:

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

Revision: 1267 2021-06-01 07:35:40  Windows Build:
Revision: 1266 2021-06-01 06:16:10  Windows Build:

+ dark style for save history and pse

Revision: 1265 2021-05-31 13:26:45  Windows Build:

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

Revision: 1264 2021-05-28 20:24:31  Windows Build:
Revision: 1263 2021-05-28 13:02:22  dark syntax highlighter themes
Revision: 1262 2021-05-28 13:00:15  Windows Build:

+ dark colors for editor

+ native dialogs or qt versions optional

Revision: 1261 2021-05-28 04:15:42  Windows Build:

+ try to use native dialogs again (file open)

Revision: 1260 2021-05-25 07:32:08  Windows Build:
Revision: 1259 2021-05-25 05:50:04  Windows Build:

+ improvements in computational chemistry export.

Revision: 1258 2021-05-05 07:35:18  Windows Build:
Revision: 1257 2021-05-05 05:44:36  Windows Build:

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

Revision: 1256 2021-05-03 13:27:41  Windows Build:

+ 1255 did not contain the right installer.

Revision: 1255 2021-05-03 13:15:14  Windows Build:
Revision: 1254 2021-05-03 12:47:39  Mac Build:
Revision: 1253 2021-05-03 12:21:39  Windows Build:

+ fix in ExtraPrograms

Revision: 1252 2021-05-03 11:42:36  Windows Build:

+ PovRay: improvements

Revision: 1251 2021-05-01 07:15:59  Windows Build:
Revision: 1250 2021-04-30 14:26:44  Linux Build:

+ fix of last commit..

Revision: 1249 2021-04-30 14:18:24  Linux Build:

+ povray on Linux works now as well...

Revision: 1248 2021-04-30 14:00:23  Windows Build:
Revision: 1247 2021-04-30 12:49:29  Windows Build:

+ Povray is executed after pov files are written.

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

Revision: 1246 2021-04-28 14:37:50  Windows Build:
Revision: 1245 2021-04-28 13:17:14  Windows Build:

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

+ more features in next version....

Revision: 1244 2021-04-23 14:13:56  Windows Build:
Revision: 1243 2021-04-23 13:00:33  Windows Build:

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

Revision: 1242 2021-04-13 17:47:49  Windows Build:
Revision: 1241 2021-04-13 14:13:54  Windows Build:

+ optional AULA without Residues.

Revision: 1240 2021-04-13 13:05:15  Windows Build:

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

Revision: 1239 2021-04-12 07:29:34  Windows Build:
Revision: 1238 2021-04-09 13:28:20  Windows Build:

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

Revision: 1237 2021-04-08 04:52:38  Windows Build:
Revision: 1236 2021-04-07 11:05:36  Windows Build:

+ 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.

Revision: 1235 2021-03-23 18:00:12  Windows Build:
Revision: 1234 2021-03-22 14:21:49  Windows Build:

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

+ Sorting by Ueq value introduced.

Revision: 1233 2021-03-15 17:36:31  Windows Build:
Revision: 1232 2021-03-15 15:30:54  Windows Build:

+ 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.

Revision: 1231 2021-03-12 06:22:44  Windows Build:
Revision: 1230 2021-03-11 08:15:29  Windows Build:

+ 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.

Revision: 1229 2021-02-26 16:35:12  Windows Build:
Revision: 1228 2021-02-26 13:47:42  Windows Build:

+ png files created with Screenshot had stripes on background.

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

Revision: 1227 2021-02-12 15:18:45  Windows Build:

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

Revision: 1226 2021-02-10 20:11:50  Windows Build:
Revision: 1225 2021-02-10 18:59:10  Mac Build:
Revision: 1224 2021-02-10 14:07:10  Linux Build:

+ legend fixed dimensions 415x950.

Revision: 1223 2021-02-10 12:55:44  Windows Build:

+ Atom Legend improved visibility.

+ Maximized state was not restored after reopening of ShelXle.

Revision: 1222 2021-02-05 15:12:44  Windows Build:
Revision: 1221 2021-02-03 18:54:32  Windows Build:
Revision: 1220 2021-02-03 18:02:34  Mac Build:
Revision: 1219 2021-02-03 15:05:54  Windows Build:

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

Revision: 1218 2021-02-02 15:14:19  Windows Build:

+ idleRotStop when user rotates the structure.

Revision: 1217 2021-02-01 14:31:50  Windows Build:
Revision: 1216 2021-01-29 13:40:33  Windows Build:

+ check if controlling action exist when starting idle rotation.

Revision: 1215 2021-01-25 19:53:19  Windows Build:
Revision: 1214 2021-01-25 19:12:15  Mac Build:
Revision: 1213 2021-01-25 18:52:08  Linux Build:

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

Revision: 1212 2021-01-22 19:52:33  Windows Build:
Revision: 1211 2021-01-22 19:03:01  Mac Build:
Revision: 1210 2021-01-22 13:34:17  Windows Build:

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

+ fix: idle rotation did not stop.

Revision: 1209 2021-01-21 05:15:29  Linux Build:

+ work on QuickReLoad

+ aboutDSR moved to DSRGui visible after 1st use.

Revision: 1208 2021-01-19 18:50:26  Windows Build:
Revision: 1207 2021-01-19 15:45:10  Mac Build:

+ 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.

Revision: 1206 2021-01-15 11:37:51  Windows Build: visual studio does not understand some precompiler flags
Revision: 1205 2021-01-03 09:22:06  Windows Build:
Revision: 1204 2021-01-03 08:44:16  Mac Build:
Revision: 1203 2021-01-03 08:38:14  Mac Build:

+ BIND C1 C1_$1 with EQIV did not work

Revision: 1202 2021-01-03 06:08:47  Mac Build:

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

Revision: 1201 2020-12-20 17:26:11  Windows Build:
Revision: 1200 2020-12-20 16:32:10  Mac Build:

+ BEDE LONE Labels can be toggled off

+ multiple PART n m combinations should work now

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

Revision: 1199 2020-12-17 18:28:35  Mac Build:

+ experimental Qt5 build on Big Sur

Revision: 1198 2020-12-15 15:44:41  Windows Build:

+ 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)

Revision: 1197 2020-12-12 10:51:59  Windows Build:
Revision: 1196 2020-12-12 09:18:55  Mac Build:
Revision: 1195 2020-12-12 09:02:55  Linux Build:

+ fix kill H in nested AFIX removed all AFIXED atoms

Revision: 1194 2020-12-09 16:15:52  Windows Build:

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

Revision: 1193 2020-12-07 21:11:58  Mac Build:

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

Revision: 1192 2020-12-07 15:11:11  Windows Build:

+ only draw maps if calculation is finished.

Revision: 1191 2020-12-04 08:22:30  Windows Build:
Revision: 1190 2020-12-04 07:26:29  Mac Build:
Revision: 1189 2020-12-02 15:25:50  Linux Build: -removed a typo
Revision: 1188 2020-12-02 15:20:37  Windows Build:

+ 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.

Revision: 1187 2020-11-22 13:50:16  Windows Build:
Revision: 1186 2020-11-22 13:24:12  Mac Build:
Revision: 1185 2020-11-20 14:57:35  Windows Build:

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

Revision: 1184 2020-11-17 19:02:55  Windows Build:
Revision: 1183 2020-11-17 17:31:56  Mac Build:
Revision: 1182 2020-11-17 16:43:50  Mac Build:
Revision: 1181 2020-11-17 15:29:12  Mac Build:

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

+ Contour plot can have height and rainbow colors.

Revision: 1180 2020-11-13 15:24:13  Windows Build:

+ small fixes

Revision: 1179 2020-11-11 22:29:04  Windows Build:
Revision: 1178 2020-11-11 21:19:48  Mac Build:
Revision: 1177 2020-11-11 15:16:29  Windows Build:

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

Revision: 1176 2020-11-11 09:21:05  Linux Build:

+ trying to add contour plots of difference map

Revision: 1175 2020-11-02 17:26:48  Windows Build:
Revision: 1174 2020-11-02 16:59:11  Mac Build:
Revision: 1173 2020-11-02 13:36:11  Windows Build:

+ fix: killallQ then killallH crashed.

Revision: 1172 2020-10-13 16:29:02  Windows Build:
Revision: 1171 2020-10-13 16:04:21  Mac Build:
Revision: 1170 2020-10-13 12:14:26  Windows Build:

+ Voronoij polyhedrons work for au and individual atoms.

Revision: 1169 2020-10-12 09:42:08  Linux Build:

+ Voronoij polyeders from MoleCoolQt

Revision: 1168 2020-10-08 16:48:04  Windows Build:
Revision: 1167 2020-10-08 16:20:52  Mac Build:
Revision: 1166 2020-10-08 06:42:46  Windows Build:

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

Revision: 1165 2020-10-06 18:24:31  Windows Build:
Revision: 1164 2020-10-06 17:52:23  Mac Build:
Revision: 1163 2020-10-06 11:17:33  Windows Build:

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

Revision: 1162 2020-10-01 14:34:53  Windows Build:

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

Revision: 1161 2020-09-29 17:00:40  Windows Build:
Revision: 1160 2020-09-29 16:29:12  Mac Build:
Revision: 1159 2020-09-29 09:08:32  Windows Build:

+ 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.

Revision: 1158 2020-09-25 15:57:02  Windows Build:
Revision: 1157 2020-09-25 15:26:23  Mac Build:
Revision: 1156 2020-09-25 09:32:52  Windows Build:

+ 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.

Revision: 1155 2020-09-21 18:45:06  Windows Build:
Revision: 1154 2020-09-21 18:10:29  Mac Build:
Revision: 1153 2020-09-21 14:26:45  Windows Build:

+ 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.

Revision: 1152 2020-09-17 18:00:02  Windows Build:

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

Revision: 1151 2020-09-17 16:23:44  Mac Build:
Revision: 1150 2020-09-17 08:44:47  Windows Build:

+ 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)

Revision: 1149 2020-09-15 18:12:50  Windows Build:
Revision: 1148 2020-09-15 17:41:19  Mac Build:
Revision: 1147 2020-09-15 14:44:03  Windows Build:

+ Order of Atoms after renaming should be better now.

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

Revision: 1146 2020-09-11 06:03:20  Windows Build:

+ Device not open still pops up in WGHT-Refine

Revision: 1145 2020-09-11 05:12:43  Mac Build:
Revision: 1144 2020-09-10 10:04:46  Windows Build:

+ 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.

Revision: 1143 2020-08-31 18:06:18  Windows Build:
Revision: 1142 2020-08-31 17:38:02  Mac Build:
Revision: 1141 2020-08-31 13:20:54  Windows Build:
Revision: 1140 2020-08-15 13:20:29  Windows Build:
Revision: 1139 2020-08-15 12:28:24  Mac Build:

+ primary amine DANG to next neighbor

Revision: 1138 2020-07-30 13:18:14  Windows Build:
Revision: 1137 2020-07-28 11:23:07  Windows Build:
Revision: 1136 2020-07-28 10:16:13  Mac Build:
Revision: 1135 2020-07-28 10:09:43  Linux Build:

+ fixing WGHT refine behavior if refinement fails

Revision: 1134 2020-07-27 14:12:55  Windows Build:

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

Revision: 1133 2020-07-27 03:26:26  Windows Build:
Revision: 1132 2020-07-26 14:33:12  Mac Build:
Revision: 1131 2020-07-26 13:43:08  Linux Build:

+ fix problems when wght gets out of range

Revision: 1130 2020-07-22 17:58:13  Windows Build:
Revision: 1129 2020-07-22 15:22:55  Mac Build:
Revision: 1128 2020-07-22 10:45:07  Windows Build:

+ Better handling when memory issues in Fourier Maps occur

Revision: 1127 2020-07-21 15:49:54  Windows Build:
Revision: 1126 2020-07-21 05:30:39  Mac Build:
Revision: 1125 2020-07-13 13:58:29  Windows Build:

+ 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.

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: