The ShelXle Revision History

Sorry for the many typos and cryptic comments.

Revision: 1652 2024-06-19 08:52:17  Windows Build:
Revision: 1651 2024-06-19 08:29:57  Windows Build:

+ fixed issue with long file paths to working directory

+ switch2HKLF5 and switch2HKLF4 buttons next to HKLSelector

Revision: 1650 2024-06-18 09:13:55  Windows Build:
Revision: 1649 2024-06-18 08:52:59  Windows Build:

+ 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.

Revision: 1648 2024-05-24 10:04:39  Windows Build:
Revision: 1647 2024-05-24 09:38:34  Windows Build:

+ 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.

Revision: 1646 2024-05-17 10:09:52  Windows Build:
Revision: 1645 2024-05-17 09:48:06  Windows Build:

+ reloading larger structures signal problems fixed.

Revision: 1644 2024-05-15 11:06:12  Windows Build:
Revision: 1643 2024-05-15 10:48:50  Windows Build:

+ splitRotate can now invert right and left branch.

Revision: 1642 2024-05-07 10:48:29  Windows Build:
Revision: 1641 2024-05-07 10:31:51  Windows Build:
Revision: 1640 2024-05-07 10:27:40  Mac Build:

+ accept drop of res files again.

Revision: 1639 2024-05-07 08:49:29  Windows Build:

+ fixes in AutoLabeling.

+ fixes in rename_selected.

+ fixes in clearStructure.

Revision: 1638 2024-04-25 11:10:41  Windows Build:
Revision: 1637 2024-04-25 10:54:42  Windows Build:

+ fixing some background thread issues.

Revision: 1636 2024-04-19 07:10:31  Windows Build:
Revision: 1635 2024-04-19 06:34:26  Windows Build:

+ 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).

Revision: 1634 2024-04-15 11:23:55  Windows Build:
Revision: 1633 2024-04-15 11:13:12  Windows Build:

+ some fixes for SaveHistoryWidget

Revision: 1632 2024-04-12 10:17:46  Windows Build:
Revision: 1631 2024-04-12 09:34:47  Windows Build:

+ fixing problem with detached programs using cmd.exe

Revision: 1630 2024-04-10 14:16:19  Windows Build: qt6.7
Revision: 1629 2024-04-10 12:39:14  Windows Build:

+ SaveHistoryWidget redesigned with a QTableWidget.

Revision: 1628 2024-04-05 12:14:26  Windows Build:
Revision: 1627 2024-04-05 11:59:01  Windows Build:

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

Revision: 1626 2024-04-03 09:42:47  Windows Build:
Revision: 1625 2024-04-03 09:29:17  Windows Build:

+ missing files added

Revision: 1624 2024-04-03 09:16:16  Windows Build:

+ 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.

Revision: 1623 2024-03-14 11:56:09  Windows Build:
Revision: 1622 2024-03-14 10:26:50  Windows Build:

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

Revision: 1621 2024-03-05 12:45:17  Windows Build:
Revision: 1620 2024-03-05 12:11:48  Windows Build:
Revision: 1619 2024-03-05 12:01:17  Windows Build:
Revision: 1618 2024-03-05 11:42:51  Windows Build:

+ default path for special edition

Revision: 1617 2024-03-05 09:24:45  Windows Build:
Revision: 1616 2024-03-05 07:50:56  Windows Build:

+ tests for special edition

Revision: 1615 2024-03-01 12:33:16  Windows Build:
Revision: 1614 2024-03-01 11:26:03  Windows Build:

+ movie file creation improved

Revision: 1613 2024-02-20 06:40:24  Windows Build:
Revision: 1612 2024-02-20 06:17:19  Windows Build:

+ toggle ADP did not update on qt5

Revision: 1611 2024-02-12 10:02:11  Mac Build: context menu is back on mac
Revision: 1610 2024-02-12 07:38:46  Windows Build:
Revision: 1609 2024-02-12 06:47:06  Windows Build:

+ bonds to new fixed Hydrogen atoms were not shown.

Revision: 1608 2024-02-07 05:32:53  Mac Build:

+ QContextMenuEvent issue on mac

Revision: 1607 2024-02-06 14:23:24  Windows Build:
Revision: 1606 2024-02-06 14:08:12  Windows Build:

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

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

Revision: 1605 2024-02-05 12:58:40  Windows Build:
Revision: 1604 2024-02-05 12:42:56  Windows Build:

+ 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.

Revision: 1603 2024-01-22 14:30:14  Windows Build:
Revision: 1602 2024-01-22 13:59:05  Windows Build:
Revision: 1601 2024-01-22 10:09:04  Windows Build:
Revision: 1600 2024-01-22 09:14:31  Windows Build:

+ AulaWorker is now in its own file.

Revision: 1599 2024-01-22 09:06:39  Windows Build:

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

Revision: 1598 2024-01-10 12:29:57  Windows Build:
Revision: 1597 2024-01-10 12:14:47  Windows Build:

+ some export issues fixed

Revision: 1596 2024-01-08 08:22:10  Windows Build:
Revision: 1595 2024-01-08 07:49:22  Windows Build:

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

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

Revision: 1594 2023-12-19 12:35:19  Windows Build:
Revision: 1593 2023-12-19 12:08:55  Windows Build:

+ pre compiler switches for qt6

Revision: 1592 2023-12-19 11:53:56  Windows Build:

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

Revision: 1591 2023-12-04 11:30:36  Windows Build:
Revision: 1590 2023-12-04 10:16:51  Windows Build:

+ RX580 draws atoms now.

Revision: 1589 2023-11-29 09:05:17  Windows Build:
Revision: 1588 2023-11-29 08:42:22  Windows Build:

+ Deuterium atoms were not rendered in their different color.

+ defaults for maps changed.

+ FREE and BIND were not reflected in fragment numbers.

Revision: 1587 2023-11-27 07:31:49  Mac Build:

+ macOs needs a core profile

+ reduced text output.

Revision: 1586 2023-11-24 12:29:08  Windows Build:

+ 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

Revision: 1585 2023-11-21 14:39:25  Windows Build:
Revision: 1584 2023-11-21 14:25:36  Windows Build:

+ shaders.qrc got out of sync.

Revision: 1583 2023-11-21 14:03:58  Windows Build:
Revision: 1582 2023-11-21 12:58:51  Windows Build:

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

Revision: 1581 2023-11-20 15:19:57  Linux Build:

+ excluded windows specific code.

Revision: 1580 2023-11-20 15:10:08  Windows Build:
Revision: 1579 2023-11-20 14:51:24  Windows Build:

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

Revision: 1578 2023-11-20 13:53:42  Windows Build:
Revision: 1577 2023-11-20 12:46:59  Windows Build:

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

Revision: 1576 2023-11-14 15:37:05 
Revision: 1575 2023-11-14 15:24:41  Windows Build:
Revision: 1574 2023-11-14 12:06:49  Windows Build:

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

+ Molecule is not rescaled after load Refinement results.

Revision: 1573 2023-11-08 14:50:16  Windows Build:
Revision: 1572 2023-11-08 13:55:31  Windows Build:

+ dsr: selectionChanged was not always emitted to update dsr

Revision: 1571 2023-11-06 08:50:16  Windows Build:
Revision: 1570 2023-11-06 08:29:11  Windows Build:

+ crash when atom styles is opened fixed.

Revision: 1569 2023-11-03 13:46:15  Windows Build:
Revision: 1568 2023-11-03 13:26:40  Windows Build:
Revision: 1567 2023-11-03 13:16:34  Windows Build:

+ optional Residue Highlighting.

Revision: 1566 2023-11-01 09:08:51  Windows Build:
Revision: 1565 2023-11-01 08:45:41  Windows Build:

+ some h-bonds were drawn as normal bonds.

Revision: 1564 2023-10-27 10:54:55  Windows Build:
Revision: 1563 2023-10-27 10:39:00  Windows Build:

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

Revision: 1562 2023-10-23 13:50:33  Mac Build:

+ this to nullptr to prevent casting error

Revision: 1561 2023-10-23 13:11:21  Windows Build:
Revision: 1560 2023-10-23 12:46:08  Windows Build:

+ some shaders added

Revision: 1559 2023-10-23 12:43:29  Windows Build:

+ there is no way around buggy AMD cards!

+ fab files can now also be shred from CIF files

Revision: 1558 2023-10-10 09:32:06  Windows Build:

+ some fixes

Revision: 1557 2023-10-09 12:13:27  Windows Build:

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

Revision: 1556 2023-09-06 20:15:18  Windows Build:
Revision: 1555 2023-09-06 13:38:25  Windows Build:

+ 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

Revision: 1554 2023-08-15 09:09:38  Windows Build:

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

Revision: 1553 2023-08-15 08:53:32  Windows Build:

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

Revision: 1552 2023-08-04 10:19:35  Windows Build:
Revision: 1551 2023-08-04 10:07:14  Windows Build:
Revision: 1550 2023-08-04 09:58:01  Windows Build:

+ hide part -N ghost was not working

+ hidden q-peaks still had a contextMenuEvent

+ minor improvements to BIND and FREE

Revision: 1549 2023-07-26 17:41:38  Windows Build:
Revision: 1548 2023-07-26 11:30:49  Windows Build:

+ Editor font was always reset to SourceCodePro

Revision: 1547 2023-07-23 07:50:53  Windows Build:
Revision: 1546 2023-07-22 21:11:06  Windows Build:

+ 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)

Revision: 1545 2023-07-19 12:12:39  Windows Build:
Revision: 1544 2023-07-19 11:56:56  Windows Build:

+ 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.

Revision: 1543 2023-07-14 17:56:11  Windows Build:
Revision: 1542 2023-07-14 17:42:46  Windows Build:

+ 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.

Revision: 1541 2023-07-10 16:58:17  Windows Build:

+ default editor font changed to SourceCodePro

Revision: 1540 2023-07-10 14:43:35  Windows Build:

+ 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.

Revision: 1539 2023-07-03 11:19:56  Windows Build:
Revision: 1538 2023-07-03 10:53:01  Windows Build:

+ 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.

Revision: 1537 2023-06-30 10:52:32  Windows Build:

+ grow ENVI

+ show only ENVI

+ complete functionality fixed

+ symmetry manager was broken

Revision: 1536 2023-06-30 10:40:42  Windows Build:

+ checked buttons have a green frame now.

+ some bugs fixed.

Revision: 1535 2023-06-27 20:00:20  Windows Build:
Revision: 1534 2023-06-27 19:51:53  Windows Build:
Revision: 1533 2023-06-27 19:51:05  Windows Build:

+ shaders added

Revision: 1532 2023-06-27 14:38:43  Windows Build:

+ 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.

Revision: 1531 2023-06-22 13:47:23  Windows Build:
Revision: 1530 2023-06-22 11:24:22  Windows Build:

+ 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.

Revision: 1529 2023-06-07 06:13:01  Windows Build:
Revision: 1528 2023-06-07 06:01:01  Windows Build:

+ style dialog fixed

+ shader GLSL requirement set down to 4.0

Revision: 1527 2023-06-05 08:35:59  Windows Build:
Revision: 1526 2023-06-05 06:27:44  Windows Build:
Revision: 1525 2023-06-05 06:17:12  Mac Build:
Revision: 1524 2023-06-05 05:27:27  Windows Build:
Revision: 1523 2023-06-02 13:40:31  Windows Build:

+ 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

Revision: 1522 2023-05-26 12:36:52  Windows Build:
Revision: 1521 2023-05-26 12:23:58  Windows Build:

+ hiding h issues fixed.

Revision: 1520 2023-05-25 13:54:03  Windows Build:
Revision: 1519 2023-05-25 13:33:29  Windows Build:

+ some bug fixes. still not a stable version.

Revision: 1518 2023-05-23 06:06:40  Windows Build:
Revision: 1517 2023-05-23 05:29:18  Windows Build:

+ split rotate is back.

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

Revision: 1516 2023-05-10 06:42:06  Windows Build:
Revision: 1515 2023-05-10 06:12:56  Windows Build:

+ 'Change Elements of Selection to ...'

Revision: 1514 2023-05-05 09:55:33  Windows Build:

+ symmetry elements visualization is back!

Revision: 1513 2023-04-21 11:49:51  Windows Build:
Revision: 1512 2023-04-21 11:41:26  Windows Build:

+ some adjustments to Legend.

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

+ OVERRIDEF000 fixed.

+ missing checkfps.png

Revision: 1511 2023-04-20 10:28:01  Windows Build:
Revision: 1510 2023-04-20 09:58:11  Windows Build:

+ test release opengl 4.1 Shader version (unfinished)

Revision: 1509 2023-04-17 07:17:35  Mac Build:

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

Revision: 1508 2023-04-14 13:15:01  Windows Build:

+ OpenGL4 shaders in main program!!

Revision: 1507 2023-03-30 13:03:50  Windows Build: shaders for unit cell, contours and symmetry elements (unfinished)
Revision: 1506 2023-03-26 13:57:37  Windows Build:
Revision: 1505 2023-03-26 11:14:59  Windows Build:

+ voronoij shaders

Revision: 1504 2023-03-21 17:05:30  Windows Build:

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

Revision: 1503 2023-03-18 19:01:39  Windows Build:

+ homeXY did not work.

Revision: 1502 2023-03-18 11:01:21  Windows Build:
Revision: 1501 2023-03-18 08:51:20  Windows Build:

+ shaders for mesh and background

Revision: 1500 2023-03-13 12:50:15  Windows Build:

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

Revision: 1499 2023-03-07 07:23:42  Windows Build:
Revision: 1498 2023-03-06 16:08:19  Windows Build:

+ fixed pov ray export

Revision: 1497 2023-03-06 14:35:20  Windows Build:
Revision: 1496 2023-03-06 14:33:08  Windows Build:
Revision: 1495 2023-03-06 14:24:32  Windows Build: shaders in an extra qrc
Revision: 1494 2023-03-06 14:16:48  Windows Build:

+ fixed crash on trans uranium explicit SFAC instructions

+ shaders

Revision: 1493 2023-02-26 16:46:15  Linux Build:

+ shader

Revision: 1492 2023-02-24 20:46:14  Mac Build:

+ moved shaders into their own directory

Revision: 1491 2023-02-24 13:18:48  Windows Build:

+ shaders for atoms added

Revision: 1490 2023-02-15 15:50:14  Windows Build:
Revision: 1489 2023-02-15 14:57:09  Windows Build:

+ shader experiments

+ visualization of symmetry elements was broken.

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

Revision: 1488 2023-02-08 13:29:05  Windows Build:

+ test shader

Revision: 1487 2023-02-01 12:33:09  Windows Build:
Revision: 1486 2023-02-01 12:20:50  Windows Build:

+ fix labels did not change on reload.

Revision: 1485 2023-01-31 13:19:56  Windows Build:
Revision: 1484 2023-01-31 13:05:07  Windows Build:

+ fixing high DPI issues in qt6 qnd openGL.

Revision: 1483 2023-01-30 10:38:25  Windows Build:

+ some shaders added

Revision: 1482 2023-01-27 13:36:56  Windows Build:

+ testing shaders...

Revision: 1481 2023-01-23 14:26:22  Windows Build:
Revision: 1480 2023-01-23 13:58:04  Mac Build:

+ some things do not work on mac...

Revision: 1479 2023-01-23 13:17:33  Windows Build:

+ playing with shaders

Revision: 1478 2023-01-20 12:48:27  Windows Build:
Revision: 1477 2023-01-20 12:33:49  Windows Build:

+ SHELX and Tools menu rearranged

+ External programs dialog has an Apply button now

Revision: 1476 2023-01-17 06:58:51  Windows Build:
Revision: 1475 2023-01-17 06:45:36  Windows Build:

+ fixed: missbehaving text cursor

Revision: 1474 2023-01-13 08:58:07  Windows Build:
Revision: 1473 2023-01-13 08:48:19  Windows Build:

+ fixing pale up signals in editor

Revision: 1472 2023-01-11 14:38:49  Windows Build:
Revision: 1471 2023-01-11 14:30:27  Windows Build:
Revision: 1470 2023-01-11 14:24:59  Windows Build:

+ missing file added

Revision: 1469 2023-01-11 14:16:28  Windows Build:

+ some renewed icons

+ Renaming is maybe a bit faster now.

Revision: 1468 2022-12-19 12:46:15  Windows Build:
Revision: 1467 2022-12-19 12:37:38  Windows Build:
Revision: 1466 2022-12-19 12:30:51  Windows Build:
Revision: 1465 2022-12-19 12:07:48  Windows Build:

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

Revision: 1464 2022-11-29 12:26:51  Windows Build:
Revision: 1463 2022-11-29 12:14:12  Windows Build:

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

+ crashfix: 'fix some parameters'

Revision: 1462 2022-11-28 08:57:54  Windows Build:
Revision: 1461 2022-11-28 08:40:07  Windows Build:

+ 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.

Revision: 1460 2022-11-16 09:24:36 
Revision: 1459 2022-11-16 09:12:02  Windows Build:

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

Revision: 1458 2022-11-14 14:36:13  Windows Build:
Revision: 1457 2022-11-14 14:28:39  Windows Build:

+ crashfix when there were unsaved changes before auto labeling

Revision: 1456 2022-11-14 13:11:34  Windows Build:
Revision: 1455 2022-11-14 12:52:19  Windows Build:

+ 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'

Revision: 1454 2022-11-08 08:49:18  Windows Build:
Revision: 1453 2022-11-08 08:39:23  Windows Build:

+ AuLa fix for with residues

Revision: 1452 2022-11-08 07:39:56  Windows Build:

+ QElapsedTimer instead of QTime

Revision: 1451 2022-11-08 06:50:02  Windows Build:

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

Revision: 1450 2022-11-01 14:20:40  Windows Build:

+ a signal is emmited when GL stuff is initialized

Revision: 1449 2022-10-20 07:23:35  Windows Build:
Revision: 1448 2022-10-20 06:35:30  Mac Build:

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

Revision: 1447 2022-10-18 12:05:06  Windows Build:

+ signed installers

Revision: 1446 2022-10-18 11:59:38  Windows Build:

+ A qt6 version installer

Revision: 1445 2022-10-18 08:14:45  Windows Build:

+ changes for qt5

Revision: 1444 2022-10-18 06:25:33  Mac Build:

+ Qt major version in Window title

+ Colored q-peaks in atom styles

Revision: 1443 2022-10-17 19:00:12  Mac Build:

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

+ refine XL QProcess signal error repalced errorOccurred

Revision: 1442 2022-10-17 14:13:15  Windows Build:

+ loading files works!

Revision: 1441 2022-10-16 15:06:04  Mac Build:

+ qt6 atom styles works.

+ qt6 dsr works.

Revision: 1440 2022-10-15 07:01:22  Linux Build: revert some changes that qt6 brach still compiles with qt5.12.8 (ubuntu)
Revision: 1439 2022-10-13 21:35:04  Mac Build:

+ removed Gestures

Revision: 1438 2022-10-13 20:56:09  branch was in trunk
Revision: 1437 2022-10-13 20:34:57  created a trunk and moved stuff in there
Revision: 1436 2022-10-13 15:47:32  delete not qt 6 related directories
Revision: 1435 2022-10-13 15:41:44  try to port to qt6
Revision: 1434 2022-10-06 08:18:18  Windows Build:
Revision: 1433 2022-10-06 07:50:27  Windows Build:

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

+ FIX: shelxl options where not stored under Linux.

Revision: 1432 2022-09-21 05:33:26  Windows Build:
Revision: 1431 2022-09-21 05:19:27  Windows Build:
Revision: 1430 2022-09-15 11:39:24  Windows Build:

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

Revision: 1429 2022-09-15 11:34:14  Windows Build:

+ texting a fix for mac os

Revision: 1428 2022-09-15 07:38:00  Windows Build:
Revision: 1427 2022-09-15 07:00:08  Windows Build:

+ selected atoms drawn less transparent.

+ pick radius spin box moved to rename dock widget

+ pick radius spin box with an explaining WhatsThis

Revision: 1426 2022-09-12 08:21:06  Windows Build:
Revision: 1425 2022-09-12 08:03:47  Windows Build:

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

Revision: 1424 2022-09-09 09:20:51  Windows Build:
Revision: 1423 2022-09-09 09:01:25  Windows Build:
Revision: 1422 2022-09-09 08:50:23  Windows Build:

+ DSR has labelTextures now.

+ DSR was raising setGeometry errors

+ DSR Layout slightly changed which fixed setGeometry errors.

Revision: 1421 2022-09-05 06:20:07  Windows Build: just signing this is same as 1420.
Revision: 1420 2022-09-05 06:18:21  Windows Build:
Revision: 1419 2022-09-05 05:57:05  Windows Build:

+ fixed: doWeHaveHKLF5here() takes too much time.

Revision: 1418 2022-09-01 14:21:26 
Revision: 1417 2022-09-01 11:33:31  Windows Build:

+ fixed: DSR did not show atoms

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

Revision: 1416 2022-07-28 12:21:23  Windows Build:
Revision: 1415 2022-07-28 12:07:19  Windows Build:

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

+ cleanup unused code

Revision: 1414 2022-07-25 08:55:40  Windows Build:
Revision: 1413 2022-07-25 08:43:07  Windows Build:

+ fix splitRotate crashed.

Revision: 1412 2022-07-21 12:31:06  Windows Build:
Revision: 1411 2022-07-21 10:00:46  Windows Build:

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

Revision: 1410 2022-07-12 10:24:37 
Revision: 1409 2022-07-12 10:04:40  Windows Build:

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

Revision: 1408 2022-07-07 13:29:17  Windows Build:
Revision: 1407 2022-07-07 13:14:59  Windows Build:

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

Revision: 1406 2022-07-05 10:51:58 
Revision: 1405 2022-07-05 10:28:47  Windows Build:

+ rearranging FileMenu

Revision: 1404 2022-07-05 07:08:13 
Revision: 1403 2022-07-05 07:00:59  Windows Build:
Revision: 1402 2022-07-05 06:41:06  Windows Build:

+ 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.

Revision: 1401 2022-06-30 14:09:22  Windows Build:
Revision: 1400 2022-06-30 13:37:03  Windows Build:
Revision: 1399 2022-06-30 13:07:05  Windows Build:

+ Electron diffaction scattering factors for atom and ions

Revision: 1398 2022-06-28 11:10:39  Windows Build:
Revision: 1397 2022-06-28 10:29:56  Windows Build:

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

+ remove GLSL check box in atom style settings

Revision: 1396 2022-06-22 20:03:04  Windows Build:

+ fixed: update unit was broken

Revision: 1395 2022-06-17 14:56:37  Windows Build:
Revision: 1394 2022-06-17 10:14:26  Windows Build: update UNIT and DISP from wavelength differentiate between D and H
Revision: 1393 2022-06-10 07:01:38  Windows Build:
Revision: 1392 2022-06-10 06:39:23  Windows Build:

+ 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

Revision: 1391 2022-06-01 07:24:35  Windows Build:
Revision: 1390 2022-06-01 05:17:42  Windows Build: compile switches for Qt4 compatibility
Revision: 1389 2022-05-31 12:17:01  Linux Build:

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

Revision: 1388 2022-05-31 06:21:00  Windows Build:

+ less compile warnings

Revision: 1387 2022-05-30 00:12:45  Windows Build:
Revision: 1386 2022-05-25 12:54:39  Windows Build:

+ suppress messages about setGeometry

Revision: 1385 2022-05-04 12:03:26  Windows Build:
Revision: 1384 2022-05-04 11:52:00  Windows Build:

+ fixing context menu

Revision: 1383 2022-05-03 06:32:55  Windows Build: - gcc does not like opengl32.lib
Revision: 1382 2022-05-02 11:33:37  Windows Build:
Revision: 1381 2022-05-02 10:39:47  Windows Build:

+ some changes for vs22

Revision: 1380 2022-04-22 05:58:08  Windows Build:
Revision: 1379 2022-04-22 05:28:52  Windows Build:

+ multicursors are blue now

+ flickering cursor issues probably fixed.

Revision: 1378 2022-03-31 07:56:55  Windows Build:

+ attempt to fix OleSetClipboard error on copy ctrl+c

Revision: 1377 2022-03-29 13:43:32  Windows Build:
Revision: 1376 2022-03-29 13:20:47  Windows Build:

+ switch to HKLF 4 if in a HKLF5 file.

Revision: 1375 2022-03-29 08:46:58  Windows Build:

+ 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.

Revision: 1374 2022-03-25 16:40:27  Windows Build:
Revision: 1373 2022-03-25 16:06:47  Linux Build:

+ fixed some issues with multicursor....

Revision: 1372 2022-03-25 14:14:16  Windows Build:

+ 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)

Revision: 1371 2022-03-10 13:59:12  Windows Build:

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

Revision: 1370 2022-03-08 07:40:30  Windows Build:
Revision: 1369 2022-03-08 07:00:08  Windows Build:

+ Fixed a logic error...

Revision: 1368 2022-03-07 10:52:05  Windows Build:
Revision: 1367 2022-03-07 10:38:01  Linux Build:

+ fixed some compile warnings...

Revision: 1366 2022-03-07 10:25:37  Mac Build:

+ external programs sometimes require absolute paths for file arguments.

Revision: 1365 2022-02-04 09:11:38  Windows Build:
Revision: 1364 2022-02-04 08:56:27  Windows Build:
Revision: 1363 2022-02-04 07:02:40  Windows Build:

+ new icon for squeeze

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

Revision: 1362 2022-02-03 09:56:40  Linux Build:
Revision: 1361 2022-02-02 13:56:10  Windows Build:

+ squeeze if PWTDIR is set.

Revision: 1360 2022-01-28 10:38:09  Windows Build:
Revision: 1359 2022-01-28 10:16:37  Windows Build:

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

Revision: 1358 2022-01-27 14:52:39  Windows Build:
Revision: 1357 2022-01-27 14:33:51  Windows Build:

+ '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.

Revision: 1356 2022-01-19 06:12:15  Windows Build:
Revision: 1355 2022-01-19 05:56:21  Windows Build:

+ insertEXTI and insertCONF + refine in SHELX menu

Revision: 1354 2022-01-11 12:10:21  Windows Build:
Revision: 1353 2022-01-11 11:37:35  Windows Build:

+ improving symmetry element visualization feature.

Revision: 1352 2021-12-14 12:06:20  Windows Build:
Revision: 1351 2021-12-14 11:54:57  Windows Build:

+ Voronoij was broken.

Revision: 1350 2021-12-14 10:12:52  Windows Build:
Revision: 1349 2021-12-14 09:59:04  Windows Build:

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

Revision: 1348 2021-12-13 15:33:55  Windows Build:
Revision: 1347 2021-12-13 15:02:30  Windows Build:

+ Visualisation of symmetry elements

Revision: 1346 2021-11-17 12:45:45  Windows Build:
Revision: 1345 2021-11-17 12:21:33  Windows Build:

+ crash fix

+ packing shortcuts

+ DSRGui small fix

Revision: 1344 2021-11-15 13:30:55  Windows Build:
Revision: 1343 2021-11-15 12:05:50  Windows Build:

+ 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.

Revision: 1342 2021-11-09 12:17:36  Windows Build:
Revision: 1341 2021-11-09 11:56:22  Windows Build:

+ splitRotate (experimental feature)

Revision: 1340 2021-11-04 13:32:53  Windows Build:

+ Windows installers now signed!

Revision: 1339 2021-11-04 13:17:12  Windows Build:

+ .obj principal ellipses

Revision: 1338 2021-10-29 05:29:22  Windows Build:
Revision: 1337 2021-10-29 05:11:11  Windows Build:

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

+ position of DSRGui.

Revision: 1336 2021-10-26 09:31:36  Windows Build:
Revision: 1335 2021-10-26 08:31:24  Windows Build:

+ icon for .obj export.

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

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

Revision: 1334 2021-10-23 16:16:06  Windows Build:
Revision: 1333 2021-10-23 10:49:57  Windows Build:

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

Revision: 1332 2021-10-19 17:56:57  Windows Build:
Revision: 1331 2021-10-19 17:40:35  Windows Build:

+ reducing console output (apex)

+ multiple aoutDSR entries in help menu fixed.

Revision: 1330 2021-10-12 12:02:31 
Revision: 1329 2021-10-12 11:27:11  Windows Build:

+ 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

Revision: 1328 2021-10-08 06:35:21  Windows Build:
Revision: 1327 2021-10-08 06:22:32  Windows Build:

+ povray: path and file names may now contain spaces

Revision: 1326 2021-10-04 06:02:50  Windows Build:
Revision: 1325 2021-10-04 05:13:13  Windows Build:

+ fix: fcf by hkl exti calculation.

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

Revision: 1324 2021-09-27 06:00:04  Windows Build:
Revision: 1323 2021-09-27 05:08:36  Mac Build:

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

Revision: 1322 2021-09-23 11:03:04  Windows Build:
Revision: 1321 2021-09-23 10:51:39  Windows Build:

+ some icons where not visible

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: