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Oscail, Moilin and Ritnos
The current version is 5.4.6
The most recent version may be downloaded
8-Sep-2021 Oscail, Moilin, Ritnos, Help and Tutorials updated. The use of Gaussian with PixelC has been improved. Pixel has used multipart GJF files with Gaussian. The long deprecated Gaussian CUBE command has been replaced by the Gaussian CUBEGEN utility. These changes make adding basis sets for heavier elements beyond Zn with Gaussian straightforward. An example of basis set adjustment is included in the tutorials. PixelS still uses the old GJF structure however the Orca input files generated for use with PixelS now have an edit option before Orca is run. The Castep operations within Oscail have been improved. .
4-Aug-2021 Oscail, Moilin, Ritnos, Help and Tutorials updated. The Oscail/Pixel interface has been improved and Orca 5.0 is now supported. Moilin can also use Orca 5.0 and a program which can read Orca output while the program is running has been added to Oscail. The Castep source code is now available on an academic basis worldwide. The generation of input files for Castep and a program to read important items from the Castep output file while the program is running have been added to Oscail. A brief tutorial describes how Castep can be compiled and setup on a WIN10 PC using the linux subsystem for windows which is available free from the Microsoft store. The atom colours used by Ortex, Pogl and Raster3D have been changed and the atom colour lists cover more of the periodic table.
22-Apr-2021 Oscail, Moilin, Ritnos, Help and Tutorials updated. The location that Oscail expects to find Orca in has been changed to c:\orca. If you have Orca in c:\orca4 for use with a previous version of Oscail renaming the folder should be OK. The automatic generation of a series of Input Files for Chimera by Moilin / MultiWFN has been added to the Moilin / MultiWFN action. A tutorial on the use of Moilin / Orca / MultiWFN for a fast analysis of Ferrocene orbitals has been added.
27-Mar-2021 Oscail, Moilin, Ritnos, Help and Tutorials updated. Oscail can Add / Activate centroids or Deactivate centroids in an INS file using actions on the the Run Job list.
17-Mar-2021 Oscail, Moilin, Ritnos, Help and Tutorials updated. Pixel setup is now part of the Oscail installation package. PixelS operation has been improved. Indicative Lattice Analysis includes detection of 1D motifs along a, b and c and it has been added to the Oscail Edit list.
3-Mar-2021 Oscail, Moilin, Ritnos, Help and Tutorials updated. Orca / MultiWFN can be used with PIXEL for calculation of electron density and it is fast. PIXEL has been optimized and is faster by 2.2 and an Inter.Mol. forces only version is 6.4 times faster. Pixel tutorials have been added and updated. ORTEX Rapid Indicative lattice analysis of H-bonding and dispersion interactions for any lattice with whole molecules. ORTEX Symm Labels in line mode show the residue number. Moilin fast view of Orca molecular orbitals using Multiwfn improved and tutorial added.
23-Dec-2020 Oscail, Moilin, Ritnos, Help and Tutorials updated. PIXEL can be run directly from Oscail and advice messages have been added to indicate required actions. Video updated.
3-Dec-2020 Oscail, Moilin, Ritnos, Help and Tutorials updated. Ortex The approximate calculation of H-bond energy in ORTEX has been changed and a reference appears in the GEO file. The calculation of Flatness has been changed to the select residue options. The centroid operations in Ortex have been simplified. When Verbose is not selected the default GEO file contains the mass weighted centroid only. When a "centroid scan" is carried out (i.e. an INS file with centroids as the only active atoms) verbose and 20. Angst. become the defaults. The job_cen.geo is written automatically and a version of that file which ORTEX can read called LSYMOP.LST is written. This file can be used to obtain a rapid scan of interactions in any lattice in which the H-bond energies are estimated and %vdW contacts are calculated. This option is on the the Select Residue options in ORTEX Edit mode. PIXEL operation has been improved and the step size and Rext in Gaussian density cubes are now adjustable. MoilinX Mopac bond rotation profile optimizes all atoms except the dihedral defining atoms.
30-Oct-2020 Oscail, Moilin, Ritnos, Help and Tutorials updated. The operation of PIXEL has been improved and the PIXEL video has been updated and extended. Bug fixes in Ortex.
21-Oct-2020 Oscail, Moilin, Ritnos, Help and Tutorials updated. Oscail and Moilin can run Orca if Orca files are in c:\orca4\. Bugs in Moilin vibration animation for Mopac and Firefly have been fixed and vibration animation for Orca has been added. The Oscail file checker has been improved it includes a check on path length and spaces in the path. The Oscail Firefly batch queue has been improved and a batch queue for Orca has been added. Pixel operations have been improved. The 200 atom version of Pixel has been further improved and the PixelS version which can calculate the interaction energy between any pair of molecules in any lattice has been altered to suit running the Gaussian jobs in a batch queue.
5-Sep-2020 Oscail, Moilin, Ritnos, Help and Tutorials updated. A bug in the Oscail file checker has been fixed and a case checker for the Elements on an SFAC instruction has been added. This should fix a problem the PIXEL program had with atom names. The PIXELC program has been increased in size from 100 atoms to 200 atoms and has been tested with a 155 atom molecule. Ortex several bugs have been fixed and the function for drawing a sphere/circle around any atom has been improved. The help on the operation of the commands which have been added to the Line mode Edit to help with editing large clusters has been improved. A bug which could cause problems when switching between MoilinX and Moilin9 to move molecules relative to one another has been fixed.
26-Apr-2020 Oscail, Moilin, Ritnos, Help and Tutorials updated. Oscail, Moilin, Ortex and Ritnos the text editor has been changed to Notepad++. New functions have been added to Ortex for operations on large lattice packs. In Edit mode when an atom is selected lower case 'r', 'd', 'z', 'f' and 'w' can be used to; 'r' select the rest of a residue; 'd' delete all selected residues; 'w' write the entire lattice pack with the selected residues first. This can be used with the NOTATOMS keyword in Gaussian to optimize just part of a molecular cluster 'z' will draw a circle of adjustable size about an atom. The Menu items A1+ and A1- can be used to change the size of this circle. This will aide the creation of "spherical" clusters. The 'f' option will write an INS file with REM between the molecules. More details are in the Ortex help file.The tutorials on the use of Topmod for ELF calculations have been improved.
26-Mar-2020 Oscail, Moilin, Ritnos, Help and Tutorials updated. The operation of PIXEL by Oscail has been improved and includes calculations on structures with charged species. The tutorial on PIXEL has been updated to include the improvements.
14-Mar-2020 Oscail, Moilin, Ritnos, Help and Tutorials updated. Ortex has been improved. The view is no longer reset when a structure is edited. The editing of large lattice packs for use by other programs has been improved. It is possible to delete more than 400 atoms in one go and molecules selected from the centre of the pack for example can be written first to a file making it easy to optimize just these molecules using the Gaussian NOTATOMS keyword etc. The FORMATS program can write up to 5000 atoms to XYZ and GJF modelling files. Details in a tutorial on editing large lttice packs. The Pogl function which adds dashed contacts has an undo function (ctrl z). Oscail bug caused by MORE -1 fixed and CIFTAB improved.
1-Jan-2020 Oscail, Moilin, Ritnos, Help and Tutorials updated. The addition of crystal shapes to lattice packs in Pogl has been further improved the crystal shape can be zoomed and translated. Help and tutorials have been updated. The centroid distance matrix calculation for stacking analysis in the Void program has been improved. When the Sel.Res. function in ORTEX is used to calculate %vdW contact between molecules the mean value is written to the status bar.
1-Nov-2019 Oscail, Moilin, Ritnos, Help and Tutorials updated. Oscail and Ortex have been improved. Pogl and Ritnos have been improved. The use of Pogl for the display of crystal structures with emphasis on specific molecules has been improved. Crystal shapes are more easily generated in Ritnos using SAE, BFDH or P4P and previously generated shapes can be viewed easily. Addition of crystal shapes crystal lattice packs has been improved and molecules can be easily removed from the display if you want to show the structure "within the crystal shape.". The transformation of P4P files using Chksym has been updated. FORMATS can append hkl files if they contain some common reflections. The May 2019 CSD update has been added to the Absen Space Group frequency Bar Charts. The conversion of ATM files to INS files has been improved.
24-Aug-2019 , Moilin, Ritnos, Help and Tutorials updated. Oscail There is an option on the Oscail File menu to start PLATON on the current job if it is installed along with pwt.exe in c:\pwt on your PC. Ortex Pressing g / G in any mode will move towards the geometry calculation function. If in the geometry calculator g /G will end it. When inter molecular distances are calculated in Ortex using Sel.Res. contacts are partitioned into H...H, H...X and X...X contacts. Void Centroid distance matrix analysis of stacked structures using the Void program has been improved for cases with two molecules per asymmetric unit.
7-Jul-2019 Oscail, Moilin, Ritnos, Help and Tutorials updated. Oscail Easy access to the JH21 job has been added to the File menu.The R-O options for interacting with CrysAlisPro have been improved. If twin deconvolution has been used the twin files are moved to a twin sub folder. Tutorials The powerpoint presentation Introduction to X-Ray Diffraction has been improved. ORTEX, When a residue is selected in edit mode for measuring intermolecular distances the molecule number is written to the GEO file after the coordinates for each atom. The molecule numbers are in the same order as the RESI instructions in the Shelx file. This makes it easier to be sure which molecule has been selected. An option to rewind the GEO file has been added to the Edit file list. Moilin when NBO is selected in Firefly the .47 file is requested and if it is written by Firefly it is copied to c:\NBO7W or c:\NBO6W if gennbo.bat is present in either folder
19-Mar-2019 Oscail, Moilin, Ritnos, Help and Tutorials updated. Oscail generates a backup copy of the current INS file each time ShelxL is run either directly by Oscail or within ORTEX. The backups are date and time stamped for easy identification and are easy to restore. Moilin can now be used to get easy access to ELF calculations using Bernard Silvi's TOPMOD program. When a WFN wave function file is requested from Firefly the jobname.WFN file and the input files for TOPMOD's grid09, bas09 and pop09 programs and a Ubuntu script file to run them are all written automatically. The same is possible in a slightly less automated fashion using Gaussian. Oscail will start Gaussview automatically when an INS file is converted to a GJF. TOPMOD is a linux program but it can now be setup to run on a Windows 10 PC in UBUNTU within Windows 10. Advice on setting up and running the TOPMOD programs is included in the Moilin tutorials. The very useful Multiwfn program can be started by Moilin using a toolbar button if Multiwfn is installed in c:\multiwfn and jobname.wfn is in the current folder.
7-Feb-2019 Oscail, Moilin, Ritnos, Help and Tutorials updated. Drawing crystal shapes calculated by Ritnos or from P4P files by Pogl has been improved. Pogl can add face labels to a crystal by pressing L/l or a small set of axes can be added to the screen by pressing A/a. These can be removed by pressing L/A again. The tutorial on adding a crystal shape to a lattice pack has been improved. The Lewis structure drawing function in Moilin has been improved and the two possible exceptions to the octet rule in p-block chemistry are auto detected and a warning is given.
5-Jan-2019 Oscail, Moilin, Ritnos, Help and Tutorials updated. Oscail, ORTEX and Chksym have been improved and now work better with Platon SQUEEZE files. There are improvements to the operation of PIXEL and the addition of X-H neutron diffraction distances to CIF files derived from X-ray structures. The Ritnos program for drawing crystal shape has been changed. The TGL file written by Ritnos is now opened by the user when Pogl starts. The procedure for adding the crystal shape to a lattice pack has been changed and improved
21-Nov-2018 Oscail, Moilin, Ritnos, Help and Tutorials updated. The Point Group routine in ORTEX and Moilin which used the symmol program of Tullio Pilati and Alessandra Forni had a bug which failed to detect some linear molecules. This has been fixed. Ritnoscrystal face analysis output has been improved. The ORTEX vdW contact analysis which is available on the Sel.Res. function has been improved. Oscail operation of Pixel has been improved. If Gaussian is installed on your PC then Oscail will open a Gaussian window and run the calculation with a specified number of threads. A new version of Pixel called Pixels can be used to calculate the interaction energy between any two molecules in any crystal structure. The results are identical to Pixelc for jobs where Pixelc can be used. The Lewis structure drawing function in Moilin has been improved, The number of donor bonds in a structure is shown on the status line and the bond electrons in a donor bond are drawn in blue.
19-Oct-2018 Oscail, Moilin, Ritnos, Help and Tutorials updated. ORTEX - The defaults in ORTEX for H-bonding and H...pi contacts have been changed. Cn is now the only centroid label used by Oscail and identified as such. Cg had been used in the past. Cn is used to label ring or any atom group centroids calculated by ORTEX. It is also used in Pixel atom weighted centroids etc. The detection of H...pi contacts is by default switched off. If it is switched on that setting is stored in the program defaults (until defaults are reset) and if ring centroids have been added H...pi contacts will be detected. Pixel output analysis has been improved. A specific centroid separation can be given and the information is placed on the screen and written to the GEO file. e.g. 8.631 coul. -30.0 pol. -11.7 disp. -14.4 rep. 20.8 pixel -35.2. Moilin and Pogl - In Moilin when the geometry measuring function is active the structure can be rotated if the r / R key is pressed before rotation is attempted. In Pogl if dashed bonds are being added the structure may be rotated in the same way. The tutorial on Pixel calculations has been improved.
20-Sep-2018 Oscail, Moilin, Ritnos, Help and Tutorials updated. Oscail now works with the Jun 2018 verified version of PIXEL. The instructions for downloading and installing PIXEL for use with Oscail have been updated (The instructions are in the PIXEL tutorial. The centroid distance matrix analysis in Void has been changed and the use of ORTEX to count the number of atoms in vdW contact has been improved and some bugs fixed. Moilin the Lewis structure drawing function has been improved.
29-Jul-2018 Oscail, Moilin, Ritnos and Help updated. Oscail CellCheckCSD bug in Oscail's use of the latest licence free version fixed.. Run Manage CellCheckCSD in Oscail after installation of CellCheckCSD. The purge derived files option in Oscail has been improved Formats bugs caused by illegal characters in datablock names in CIF files and in the write out of a Uiso version of an INS file have been fixed. ORTEX will start with one atom in the INS file. This improves interaction with the Pixel program. The tutorials have been updated. A bug in ORTEX drawing of dashed intramolecular H-bonds has been fixed.
23-Jun-2018 Oscail, Moilin, Ritnos and Help updated. Void slip plane analysis provides a plot of a slice scan. It is also possible to check for a slice through bonds by looking at the GEO file. If the plane window is cutting through bonds the message "bonded across the slip plane" appears. When Void is closed its atom list is written to job_v.ins and this can be used by Ortex to generate plots of the 2.0 Angst "padded cell".Space Group settings I2/m, Im and I2 for space groups 12, 8 and 5 have been added
9-Jun-2018 Oscail, Moilin, Ritnos and Help updated. Formats The conversion of a folder of (up to 250) CIF files to INS and INS files to MOL files. Ritnos has been improved with a faster default mode. Moilin and the Lewis drawing function have been improved.
10-May-2018 Oscail, Moilin, Ritnos and Help updated. Moilin The molecule builder has been improved and a function for drawing Lewis structures in interactive 3D has been added. This works for p-block compounds that contain hydrogen with up to 100 atoms and the user can move electron pairs from atom to bond, bond to bond and bond to atom. Several updates have been made to Oscail programs.
30-Jan-2018 Oscail, Moilin, Ritnos Tutorials and Help updated. The interaction of Oscail and ORTEX with ShelxL has been improved. Absen a bug which affected Absen output after a data resolution analysis has been fixed.
30-Jan-2018 Oscail, Moilin, Ritnos Tutorials and Help updated. ORTEX can now remove all AFIX commands from an INS file. This can be a convenient way to rename/delete atoms after AFIX commands have been added. A better interface to the Mcmaille powder pattern indexation program has been added to POWUTL this is easier to use than the existing interface in POWDIS. The amount of help for Mcmaille has also been increased. The version supplied with Oscail is fast on a multicore PC. It was compiled with OpenMP and vectorisation and has a 1GByte stack size. Moilin help on the use of Firefly with an NBO personal Licence, cost $30, has been improved. This describes the generation of an input file for use with standalone NBO6.0. A personal licence for NBO 6.0 costs $100. NBO licences are available from http://nbo6.chem.wisc.edu/.
8-Jan-2018 Oscail, Moilin, Ritnos Tutorials and Help updated. Oscail updated to include ShelxL 2018/1 changes. Moilin bug which caused atoms to have incorrect colour while a molecule was being built has been fixed.
1-Jan-2018 Oscail, Moilin, Ritnos Tutorials and Help updated. The CSD bar charts of Space Group frequencies generated by Absen have been updated to CSD version 5.39 Nov. 2017. The Absen data resolution bar chart is now available as a png file. Zero level reflection visualization has been improved. The Absen function which generates the pseudo zero level files p0kl.ins, ph0l.ins and phk0.ins writes the numbers and mean intensities of reflections that are odd and even on h, k and l in the hkl and fcf files to the LST file.
Moilin provides some analysis of the polar contribution to covalent bonding for p-block compounds. The following is from the Moilin help file.
Additional Information Polar Contribution and Hypervalence
When a bond length is calculated special cases are detected, perchlorate, chlorate, chlorite, hypochlorite, iodate, iodite, sulfate, sulfite
If the bond between the two atoms involves groups 13 to 17 then the Polar Contribution to the bond length is computed using an updatedversion of the formula in Blom & Haaland J.Mol.Struct.128(1985)21-27
e.g. Cl P 2.529 CovSum 2.09 dEn 0.62 pc -0.04
The formula was -0.085*(ABS(XA-XB))1.4 Moilin uses -0.085*(ABS(XA-XB))1.8 with Allen electronegativities and updated covalent radii (see ORTEX atom radii)
18-Oct-2017Oscail, Moilin, Ritnos Tutorials and Help updated. Interactive structure editing and refinement has been improved. The action of adding Qs from the difference map to the display has been improved and there is a menu option for removing Qs from the display. 200 is added to Q numbers if they are negative and the display of Qs in atom mode has been changed. In atom mode bonds to Qs are no longer drawn (bonds are retained in line/edit modes). This allows clearer display of difference map peaks as bond blobs. This is a sign of a high quality structure. An example has been added to the tutorials. An option to display only PART 1 of disordered structures has been added to the main options dialog. An ORTEX keyboard shortcut (m /M) to the main ORTEX default options dialog has been added. Moilin some ways in which the program could be crashed have been fixed. Mopac 2016 can be driven by Moilin. examples which were modelled using Mopac 2016 have been added to the library. These include etheneFe(CO)4 butadieneFe(CO)3 Cl3Ptethene Cl3Niethene and trovacene.
12-Aug-2017Oscail, Moilin, Ritnos Tutorials and Help updated. Purge derived files resets the jobname and dir history lists
27-Jul-2017Oscail, Moilin, Ritnos Tutorials and Help updated. A problem with M.O. orbital plotting with MCE has been fixed by MCE version 3.6.03. Many thanks to Jan Rohlicek for fixing iso level adjustment in MCE. Some bug fixes have been added to ORTEX.
10-Jul-2017Oscail, Moilin, Ritnos Tutorials and Help updated. The way the Oscail operates ShelxS-97 and (86) has been improved to make simultaneous use of ShelxS, ShelxT, ShelxD and Superflip possible. A new tutorial on ShelxS has been added. This is useful when ShelxT and Superflip fail to solve a structure. Duplicate atom names (which are not permitted by ShelxL) are now flagged by being labelled in blue e.g. C13 when a structure is updated in the structure editor (right mouse click). This happens even when atom labels are off.
29-Jun-2017Oscail, Moilin, Ritnos Tutorials and Help updated. The Ortex structure editor has been altered to work better with more difficult initially unstable structures.. Moilin orbital plotting has been improved and the strategy for use with Mopac and Iconc output follow the same procedure and a new different procedure has been provided for use with Firefly. An NBO analysis option has been added to the Firefly input dialog. The use of a personal NBO orbital analysis license ($30) with Firefly is described in the Help file. A workaround for a problem with MCE 3.6.00 orbital plotting is described in Moilin help.
15-Jun-2017Oscail, Moilin, Ritnos Tutorials and Help updated. The Ortex structure editor works better with ShelxT atom numbers.. Chksym has been improved. The unit cell/HKL transformations are more consistent and more extensive advice is given.
27-May-2017Oscail, Moilin, Ritnos Tutorials and Help updated. Oscail and Ortex have been improved. It is possible to open multiple instances of Ortex in the same folder. Ortex a bug which stopped the listing of H-bonds to the table in the GEO file when there were more than 9 residues in the asymmetric unit has been fixed. The minimum H-bond D-H...A angle of 110 degrees may be increased in Setup/Bond H-bond.
27-Apr-2017Oscail, Moilin, Ritnos Tutorials and Help updated. Oscail direct operation of ShelxL has been improved. Ortex The H-bond listing in the GEO file has been improved and a comma delimited table is provided for use with Excel etc. Formats the read PDB write INS now works with PDB files written by GaussView5.A semi-automatic identification of SYMMOP codes from PIXEL centroid distances has been added to the PIXEL actions within the Formats program.
9-Mar-2017Oscail, Moilin, Ritnos Tutorials and Help updated. The most commonly used Oscail actions are available using Run job on the Oscail menu. This is simpler and quicker than using the Run jobdialog.An adjustable lower Bragg angle limit has been added to calculated powder patterns. The Ritnos option for generating a picture and movies of a crystal described in a P4P file has been improved and simplified. If six or more crystal faces in a bounded crystal are in the P4P file then after Calc P4P Xtal has been selected the crystal will be drawn.
8-Feb-2017Oscail, Moilin, Ritnos Tutorials and Help updated. TheJ.Appl.Cryst. paper on Oscail is now included and there is a link to it in Oscail help. The Oscail file checker will give an Fo vs. Fc plot if an fcf file is present.The operation of Rotax has been simplified and possible ShelxL instructions are written to the output file.
20-Jan-2017Oscail, Moilin, Ritnos Tutorials and Help updated.
A paper describing the Oscail package has been published in J.Appl.Cryst. Feb 2017, doi:10.1107/S1600576716018446
Covalent and vdW radii used by ORTEX and Moilin have been updated.
INS backup has been improved. When ORTEX is started a backup copy of the INS file is made. This is in addition to the backup that is made and when ShelxL is run from Oscail or from within ORTEX. The file function in Oscail can be used to restore from these backup files. Oscail and Ortex now work properly with HKLF 5 files. There is an option in Ortex to write INS files for each molecule in the asymmetric unit. The files are written with the names M01.INS, M02.INS etc. These files are intended for modelling and fitting of molecules. This action is described in Ortex help under Residues and Molecules. Ortex writes ShelxL MPLA instructions for the atoms in PLANES selected and calculated. A bug in running CIFTAB when the Flack has no standard deviation has been fixed. Absen CSD Space Group bar charts have been updated to Nov. 2016. Absen can also write dummy INS files for visualization of 0kl, h0l and hk0 reflection sets (this was an old option which been restored and improved) the files can be viewed in Ortex. When Oscail is used to calculate a powder pattern from a Shelx INS file a plain 2 column xy file is produced in addition to the ing file. Moilin - direct Firefly operation i.e. outside the Firefly batch queue now remembers the number of cores in use. Moilin has a colour molecule by molecule number option which can be used to colour multiple fitted molecules more effectively. The Rasmov movie maker has been improved. The introduction to crystallography PowerPoint has been updated. A tutorial on fitting molecules has been added. The tutorial on the bonding in ferrocene has been improved and other tutorials updated..
14-Oct-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. Oscail can now run PIXEL (2015 version). There is also a CIF reformat routine which will rewrite a ShelxL or other CIF to the CSD CIF format required for PIXEL. The PIXEL tutorial has been extended to include PIXEL installation and operation using Oscail / Formats. Bug fixes for several programs including Formats and powder pattern generation and Chksym orthorhombic P4P file transformation.
9-Sep-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. SHELXD has been added to the structure solution programs. A tutorial using SHELXD for structure solution has been added. CIF files which have no _chemical_formula_sum item attract a warning that powder pattern simulation will not be possible when the CIF to INS conversion is made. The warning includes advice on exporting CIF files from the CSD. Any INS file which does not have SFAC and UNIT instructions is not suitable for powder pattern simulation and any attempt to generate a pattern is ignored.
1-Sep-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. Several bug fixes to programs and further changes have been made to Chksym to simplify operation of the program and user supplied matrix transformations are included for both INS/HKL files and P4P files. The Pogl OpenGL program has been improved, atom selection for emphasis is simpler and vdW radius transparent spheres can be added to emphasis atoms only. The Raster3D program and the Rasmov movie maker will read a Pogl emphasis file to add vdW radius transparent spheres to emphasis atoms only.
9-Aug-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. ORTEX writes a conversion of SYMMOP codes in the symmop_lst file to the GEO file when the symmop_lst file is edited in atom mode. For example for space group P21/n 65402 is written as 3/2+x,-1/2-y,1/2+z. A bug in the 32 bit version of CIFTAB operation which caused problems for longer file names hass been fixed.
6-Aug-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. The Chksym program has been improved and the tutorials have been updated. The Unit Cell checking has been changed to include Monoclinic I settings and defaults for the transformation along Current Cell > Reduced Cell > Conventional Cell work in most cases. It is still possible to select any of the 44 possible transformations of the reduced cell. Chksym also checks the current P4P file when a Unit Cell check is made. A P4P transformation procedure for Monoclinic and Orthorhombic systems is also provided in Chksym. This allows P4P files to be used by Ritnos (or other software) after an orthorhombic transformation to a standard setting has been made. The improved Current Cell > Reduced Cell > Conventional Cell transformation and the P4P file check have also been included in the quick file check in Oscail. The interaction of Oscail with CrysAlisPro has been changed. Moving the P4P file to the struct\jobname folder is now separated from the main file transfer option. This is more suited to normal use and is operated from the struct\jobname folder. POWDIS will write an XY powder pattern file when the wavelength is changed. Moilin Firefly help has been updated.
17-Jun-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. The POWUTL conversion of XY files to a CSV file has been improved, items are now comma delimited. D500 TXT to XY works for <250 files. The unit cell transformation in the CHKSYM program has been made easier to use. A possible bug in the operation of CIFTAB has been fixed.
19-May-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. The X-ray powder diffraction file handling has been extended to cover file operations involving the use of a Pair Distribution Function (PDF) generated by PDFGETX3. This has been shown to give enhanced Principle Component Analysis (PCA) of X-ray powder data. The installation of PDFGETX3 and examples of the use of PDF enhanced PCA analysis are included in the Help and Tutorial files. Moilin the c:\moilin\firefly folder is generated when moilin is installed. This folder is required for firefly batch jobs.
27-Apr-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. The SG14 transformations and Orthorhombic axis swap in ChkSym have been improved. The SG14 sequence is P21/n > P21/a > P21/c > P21/n and these and the orthorhombic axis swaps will also transform any hkl file present.. The transformed files have names which indicate the swap e.g. os_ba-c.ins, p21_c.ins etc. There is an option to transform individual hkl values has been extended. This may be useful when attempting to retrofix crystal face indexation as indicated below. The Oscail operation of ROTAX has been improved. The tutorials have been updated to include ChkSym cell transformations symmetry checking.
28-Mar-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. Moilin can now write a Fenske-Hall z-matrix for a molecule suitable for input to the FOX (free objects for crystallography) program. It is under File. The Powutl program will convert an xy list to ing and SIETRONICSmpi. The latter can be used with FOX. A new parallel compilation of the mcmaille powder indexation program is included in Oscail. It is driven by Powdis and can be applied to any pattern in which more than 5 peaks have been selected. The unit cell transformation in the Checksym function has been improved to include the transformation of specific hkl values. This is useful when checking the hkl values assigned to crystal faces using diffractometer software. A tutorial has been added which covers the most common problems encountered. When a file check is run (Using the ? on the toolbar in Oscail or after a ciftab run the cellcheckCSD program will if installed on your PC be used to check the unit cell in the current INS file for matches on the CSD. The movies of rotating molecules/ lattice views, vibrating molecules and dynamics have been improved. The default file type is changed to MP4 and these files work much better with Powerpoint.
1-Jan-2016 Oscail, Moilin, Ritnos Tutorials and Help updated. The lattice analysis in ORTEX and the tutorials have been improved.
15-Dec-2015 Oscail, Moilin, Ritnos Tutorials and Help updated. The POWUTL program has been improved. The XY to ING conversion will now convert up to 250 files in one go. A routine for the conversion of up to 250 XY files with any common extension to a CSV file for use with Chemometric programs like The Unscrambler has been added. This makes the conversion of up to 250 powder patterns or NIR spectra for example to a multicolumn CSV file with first row and first column labels straightforward. The XY files can have up to 10,000 lines of data. Full details are in Help. The powder pattern display program POWDIS has been improved patterns with different step sizes may now be compared. There have been further improvements to Oscail's operation of Ciftab.
13-Nov-2015 Oscail, Moilin, Ritnos Tutorials and Help updated. The interaction of Oscail / Ciftab with diffractometer CIF files has been improved. The generation of CIF files with publication authors and multiple data blocks each with a Shelx checksum has been improved. Tutorial 2 has been updated and Tutorial 8 dealing with CIF authors and multiple data blocks has been improved. The FORMATS program has been improved.
5-Nov-2015 Oscail, Moilin, Ritnos Tutorials and Help updated. The Void program's search for voids has been improved. The program now gives the total void volume in addition the the number of water molecules (or spheres) that can be inserted into the structure. The Powdis and Powutl programs have again been improved. The XY / 2CL to powder pattern conversion has been improved. If on conversion the resolution is higher than 0.02 deg. a 0.02 step file is also generated which has the same step size as the default calculated pattern. The Help files for most programs have been updated and improved. The CIFTAB action has been updated.
1-Oct-2015 Oscail, Moilin, Ritnos Tutorials and Help updated. A bug in Absen with ShelxT hkl files has been fixed. The powder diffraction programs Powdis and Powutl have been improved in several places including preferred orientation analysis and adjustable step sizes in calculated patterns.
14-Sep-2015 Oscail, Moilin, Ritnos Tutorials and Help updated. Oscail, bugs in long jobnames (up to 50 characters) fixed. Two new file extensions .2CL and .XY have been added. These are intended for use with POWUTL. 2CL is the 2 column format output by Inel's IMAD program. POWUTL will convert .2CL and .XY (simple x y list) to .ING format for viewing by POWDIS Xpert pro or other software. POWDIS adding hkl indices to calculated patterns has been improved. Moilin molecular fitting (within Moilin9) has been expanded to 100 atom pairs and the Moilin9'sMk.CONN connections limit has been increased to 20. This allows the function to be used more effectively to fit portions of crystal lattices.
22-Jul-2015 Oscail, Moilin, Ritnos Tutorials and Help updated. ORTEX a search for the O...N NO2...NO2 interaction has been added. Symmetry labels are now attached to all residues. Oscail A bug in 50 character jobnames has been fixed.
24-Jun-2015 Oscail, Moilin, Ritnos Tutorials and Help updated. Ritnos generation of crystal shape from BFDH or indexed crystal files from a diffractometer has been improved. Pogl has been improved. A crystal shape generated by Ritnos can be superposed on a lattice pack. Ortex has been improved and the dashed bond blue colour can be switched off. Moilin has had a bug which limited the save as function jobname to 20 characters has been fixed. The number of drug molecules in the Moilin Library has been increased. A tutorial on the superposition of crystal shape onto a lattice pack have been added.
29-May-2015 Oscail, Moilin, Ritnos Tutorials and Help updated. Tutorials on centroid distance matrix analysis of stacking and visualization of PIXEL results have been added. Several bug fixes.
19-May-2015 Oscail, Moilin and Ritnos updated. Many changes Oscail Jobname length limit increased to 50 characters. "Dots" in jobname replaced by _. ORTEX The Bonds / Hydrogen bonds / Halogen Bonds / pi-pi and C-H to pi have all been simplified. Settings are on a separate setup dialog and the bond defaults are easy to alter. Moilin9 can do multiple molecule fits.
2-Apr-2015 Oscail, Moilin and Ritnos updated. A missing file from the 64 bitOscail which caused a problem for CIFTAB has been restored. The Oscail file checker has been improved.
19-Mar-2015 Oscail, Moilin, Ritnos Tutorials and Help updated. Moilin now uses Tinker 7.1. The interaction between Oscail and CIFTAB has been improved. The user interactive Powder pattern re-indexation procedure in POWDIS/POWUTL has been improved. Oscail and Moilin help files have been improved. The MCE help has been updated.
7-Mar-2015 Oscail, Moilin, Ritnos and Help updated. A bug in ORTEX peaks from diff map has been fixed. The file checker warns if no specific HTAB instructions are in INS file. References for ShelxT and ShelxL updated in help file.
10-Feb-2015 Oscail, Moilin, Ritnos and Help updated. A bug in the file checker has been fixed. The Void program has been updated. The view down a, b and c for triclinic systems has been fixed and the screen has the same look as the ORTEX line mode.
2-Feb-2015 Oscail, Moilin, Ritnos and Help updated. The 2theta upper limit of powder pattern simulation is adjustable and some bug fixes.
19-Jan-2015 Oscail, Moilin, Ritnos and Help updated. Help updated and a simple Z check has been added to the file checker.
3-Jan-2015 Oscail, Moilin, Ritnos and Help updated. Several bug fixes. Oscail, Ritnos and Powutl have been improved.
6-Jan-10 Oscail,Moilin and Tutorials updated.
1. The Oscail file checker has been improved. Data completeness in the CIF and any Flack parameter are examined. Any SHEL command theta limit (and/or ACTA theta limit) is/are compared to any theta limit in the CIF. If a Flack has been calculated this is examined and two useful qualifiers for the Flack parameter are made available.
2. ORTEX - An auto incrementing atom rename function has been added to the Edit function. The operation of SYMM Op. labels in ORTEX has been improved. ORTEX help on Unit Cell and Lattice Packing has been extended.
3. ABSEN - The CCDC Space Group barcharts have been improved.
4. CIFTAB - The programs action has been simplified and generalized.
4. Oscail Tutorials - Tutorials have been improved to include a presentation on X-ray diffraction and data sets for training purposes have been incorporated into Oscail. The tutorials on crystal solution have been updated to include the useful "blue atoms" = rubbish method and auto incrementing atom numbers.
4-Jan-00 Oscail and Oscail Help updated
1-Jan-2000FORMATS has been improved. A test for chemical compliance
has been added to .INS to .XR, .PDB, .ATM and .XYZ. .XYZ is a Cartesian
coordinate file which can be used for input to Gaussian 98. All of these
conversions also have remove atom numbers and use unique atom numbers
options. The chemical compliance test ensures that all atoms can be correctly
recognized by other software.
14-Dec-99 Minor changes to File for Render (Rastep)
8-Dec-99 ORTEX help upgraded. Minor changes to Oscail, XCAD etc.
30-Nov-99 SHELXL Speed / Benchmarks page updated with data from
16-Nov-99 Oscail bug which tended to start PFE in the wrong directory fixed
15-Nov-99 ORTEX Redunt mouse click removed from Stick mode Edit.
11-Nov-99 Missing Toolbar Icons Bug fixed Oscail and ORTEX updated.
This bug was caused by Internet Explorer 5.
This update is for the All in one Download only.
4-Nov-99 ORTEX updated, minor bugs which caused the stick mode
to go "blue" after H-Bond 1 addition fixed.
1-Nov-99 ABSEN updated. Space Group relative frequency Barcharts
added. GENINS and GETSPG updated. ORTEX updated.
28-Oct-99 Setup problem fixed. A file which was set to read only in
an earlier version caused the problem. GENINS and GETSPG updated
minor changes to ORTEX. The cursor moves into dialog entry fields
in a more systematic fashion.
25-Oct-99 ORTEXVersion 8a.
Bug in ORTEX symmops for higher symmetry Space Groups which arose
when new .ORT symm op format was added has been fixed.
New simpler .INS Editing. The new Update command is much easier
to use than Old.INS was. More detail is available on the Status Line.
ORTEX Help has been updated.
19-Oct-99 Bug in GENINS fixed.
15-Oct-99 Oscail, RASMOV and SETUP updated.
A .BAT file is provided for use when SETUP fails.
1-Oct-99 GENINS, SHELXS86 and updated SHELXS97
Tutorial and Sample Data sets updated. Hints and .GIFs added.
A link to Microsoft HLGL32.exe import filter for Office/WORD etc
added to the ORTEX page.
24-Sep-99 Difabs test files replaced (zdifabs.exe only)
23-Sep-99 All in one download Setup puts help files where windows
help finds them easily. The Oscail .TIF view function will look for Paint Shop Pro
and then LVIEWPRO and if neither are found file type
association is used to try to open the .TIF. See Oscail Help for details.
17-Sep-99 All in one download Setup now backs up \orxcol contents.
13-Sep-99 Files missing from ORTEX 8 download (456108 bytes) replaced.
1-Sep-99 Oscail and ORTEX Version 8
Oscail has a Toolbar with some new functions including Directory History List,
run Windows Explorer and other Windows programs.
ORTEX Many changes. Some of these are
Input .ORT file format improved. SYMM OPS are numbered and in
standard format. This makes it easier to identify particular
Toolbars have been added to the three modes of operation.
Among the changes within ORTEX are the following
Lattice Pack - All or specific SYMM OPS (up to a total of 4) may
be applied. A colour by SYMM OP option has been added to Setup.
Unique atom fill patterns (10) with hidden line removal are an
alternative to standard ORTEP types. These patterns may be assigned
globally and specifically.
Bond Types are now easier to use and dashed contacts added using
the mouse may have different numbers of dashed lines.
19-Aug-97 RASMOV bug in rasmov fixed centroid function added
See the Ferrocene example spinning 30 deg steps
16-Jul-99 ORTEX POS.L options improved.
9-Jul-99 PSICALC information and results added to webpage.
8-Jul-99 ORTEX bug which caused the program to hang if the last
atom in the list was deleted has been fixed.
7-Jul-99 Bug in Oscail (POWDIS activation) fixed
6-Jul-99 PSICALC for PSI scans using CAD4 data
There are currently problems for WIN95 users with the
SETUP program for the all in one download when it operates
on a single disk drive (i.e. from C: to C:). WIN98 is o.k.
2-Jul-99 All in one Download with standard type windows setup available.
28-Jun-99 Oscail - FORMATS updated.
23-Jun-99 Oscail - FORMATS interface fixed. The .CIF to .INS conversion
now works from Oscail. Oscail help updated.
23-Jun-99 Oscail - Minor change to FORMATS and Oscail help. The .CIF to .INS
conversion is now only possible from a FORMATS direct run.
22-Jun-99 Oscail - FORMATS .CIF to .INS improved using a modified version
of CIF2SX from L.J. Farrugia. However if FORMATS .CIF to .INS is
required run FORMATS Directly not from Oscail (this will be fixed).
21-Jun-99 ORTEX Centroids generation clash with Covalent Bonds now
17-Jun-99 Oscail and FORMATS. The .CIF to .INS conversion
reads the SYMM ops from the .CIF rather than the .SYM file.
RENDER and RASMOV have been upgraded. File for Render
can use any of three editable colour maps.
9-Jun-99 ORTEX two minor bugs Find four character atom names
and warning on attempted use of .INS overwrite when AFIX
present improved. Oscail updated.
3-Jun-99 Oscail has been updated to include DIFABS Version 7.
DIFABS now offers the option of backing up .HKL and using .NEW.
Oscail has an option to restore .HKL from backup.
ABSEN has been updated and an example of a job with a non-standard
orthorhombic setting has been included.
28-May-99 SHELXL97 and SHELXS97 updated. Scratch file opening
improved and window resize/expose now monitored.
27-May-99 466 Celeron looks good for Shelxl .
13-May-99 ORTEX POS.L pick mode starts out with no visible labels
this makes it easy to label just a few atoms.
10-May-99 ORTEX The fragment delete function in STICK MODE EDIT
has been restored. This function is very useful when building part
of a lattice. Some minor bugs have been fixed.
6-May-99 Bug fix for CSSR .INS download error (misplaced UNIT) extended
to File for Render (Rastep).
6-May-99 Cell axis swap advice bug when transforming Orthorhombic
fixed. Programs ABSEN, GENINS and GETSPG updated (Oscail download).
4-May-99 Oscail stores the last ten Jobnames.
ORTEX LIST.CON output now in the .GEO file, Non-positive
definite atoms warning improved converted to isotropic and other
File for Render allows one colour or split colour bonds.
Non-positive definite atoms warning improved converted to isotropic.
OscailP stores the last ten Jobnames.
27-Apr-99 XCAD7 possible bug in application of attenuator factor fixed.
23-Apr-99 Render Bug encountered when drawing large protein unit cells
fixed. Minor changes to File for Render (Rastep).
22-Apr-99 Version 7e of OscailP, POWDIS and POWUTL.
POWDIS has been improved in several ways. The Y axis is
labelled and peak labelling is much simpler etc.
PFE editing of the .LST file is on the OscailP menu.
19-Apr-99 Version 7eOscail and ABSEN GENINS FORMATS GETSPG updated.
A tetragonal P-421c example am60 has been added to ABSEN.
ORTEXFile for Render and RENDER. ORTEX and File for Render altered to
make Protein C-Alpha available in Rendered output. Render has been
increased to deal with larger systems.
Shelxs and Shelxl have a review screen output function.
6-Apr-99 ORTEX Find function added to Stick mode. Find labels stay attached
while molecule rotates. Find labels are cleared using Label.
2-Apr-99 ORTEX Help updated and some comments on ORTEP III included
Several small changes to ORTEX.
31-Mar-99 Difabs updated .NEW has 3I4,2F8.0 and no need to remove the
non reflection data from the top of the LIST 4 .FCF file.
30-Mar-99 ORTEX Centroid defaults altered.
29-Mar-99 ORTEX Important changes to ORTEX. The ORTEP III feature of
ellipsoid smoothing is on the Ellipsoid SETUP Dialog. A minor bug which
showed up in Lattice Packing when an atom was on the origin is now fixed.
The defaults for unit cell display have been altered and the Extra Boxes
option has been relegated to the more options dialog.
Label operations in stick mode have been improved in Rotate and Edit.
The labels are toggled using the menu.
ORTEX citation changed to include ORTEP III.
24-Mar-99 ORTEX the last version of ORTEX had a bug. If the Label
function on the stick mode menu does not work then download the
21-Mar-99 ORTEX 256 mode colour stick mode improved to suit lap tops etc.
Some Setup options improved - A bug in Atom emphasis fixed (Setup Crosshatch),
overlap margin added to Setup. ORTEX help updated.
18-Mar-99 Oscail ORTEX RASTEP and RENDERVersion 7d.
Oscail RASCOL.DEF and ORXWCOL.DEF added to the edit list.
ORTEX Molecule rotation action keys changed in stick and atom modes.
File for Render (RASTEP) now has a mouse operated editable colour map.
This makes the production of rendered colour simpler and better. The colour No.
to atom name conversion in ORXWCOL.DEF and RASCOL.DEF is easy to
examine and edit.
9-Mar-99 ORTEX eratic fault in free format read which caused trouble on
only some PCs fixed.
5-Mar-99 Oscail, ORTEX, File for Render and Render updated,
Changes made to add dashed bonds to centroids in rendered output.
OscailP, POWDIS and POWUTL small changes and Help improved.
1-Mar-99 Tutorial Data files easier to intsall. A .Bat file creates subdirectories
for the data files
24-Feb-99 Oscail can activate Paint Shop Pro 3 to View/Print .TIF files
generated by Render see Oscail Help for details
10-Feb-99 Genins Bug fixed.
4-Feb-99 ORTEX Bug in complete dimer fixed. Problem caused by the
strange position of UNIT instruction in .INS files extracted from
Cambridge Data Base fixed.
3-Feb-99 ORTEX bug which did not allow the limit of 9 defined H-Bond
or long contacts to be displayed in Atom mode has been fixed.
1-Feb-99 Version 7c. All programs revised. ORTEX now has red-green
stereo, rotation in atom mode and is more crash proof. All of the
other programs have been revised and recompiled using newer Windows
14-Jan-99 ORTEX7b,Oscail and ORTEX6f updated they can read each others files.
Both (one at a time) can work with Oscail. If a file called
orx6fd.def is in \orxcol Oscail looks for ORTEX6.exe in \exe.
13-Jan-99 ORTEX7 Oscail ABSEN GENINS GETSPG and FORMATS updated
17-Dec-98 XCAD7 bug which did not close the .MUB file fixed
9-Dec-98 XCAD7 updated
8-Dec-98 A WIN98 problem which only affected some PCs and
which was difficult to trace has been fixed.
All programs have been updated. Many bug fixes and some improvments.
FORMATS will now, when converting .XR, .PDB or .CIF to .INS will
only write .INS if it does not exist. If .INS exists TEST.INS is written.
Render and Batrend have been reduced in size. Many other changes.
24-Nov-98 XCAD7 CAD4 Data reduction program improved to make
further changes possible.
Oscail updated and XCAD7 added.
16-Nov-98 Oscail Bug in PFE action fixed
12-Nov-98 Version 7b
Node name change from ucg.ie to nuiGalway.ie
Oscail Help improved and more Edits via PFE with improved PFE access
across disc drives.
ORTEX 7b ORTEX will not allow a .INS file to be altered if AFIX
instructions are present. The LIST.INS and LISTU.INS files
will contain the result of an Edit even if AFIXs are present.
The default line width on all hard copy is doubled to 1 point.
It is still adjustable to any value.
CIFTAB 7b CIFTAB has better default operation and writes a .ALT file
which is setup to provide crystal details in paragraph form.
30-Oct-98 The WORD Templates for use with Ciftab were missing the
macro which inserted Greek pi this has now been fixed.
27-Oct-98 A Windows version of CIFTAB which works under Oscail is
available. A "local .CIF reference file" and WORD templates for WORD
pre and including WORD97 are provided which insert Greek characters
and sub/super scripts. Instructions are provided on installation and in
27-Oct-98 There are still some problems with WIN98 which are being examined.
19-Oct-98 ORTEX 7 Hardcopy bug fixed
19-Oct-98 SHELXL-97/2 SHELXS-97 and SHELX-86 recompiled
the .EXEs are smaller and programs behave as other Versions 7.
17-Oct-98 Windows-98Oscail ORTEX and Powder Programs
Win-98 caused problems for ORTEX and a problem was also
encountered using a K6 processor. The ORTEX fortran has been
'modernised' all 'unstructured jumps' and computed GOTOs have
been replaced with modern IF THEN ELSEIF constructs.
A specific fix for the WIn-98 problem is included. ortex7.exe
is now smaller and slightly faster.
15-Oct-98 Rasmov error in drive id fixed
15-Oct-98 Tutorial and sample data sets available
11-Oct-98 Rasmov and Batrend. Generate movies of your molecule rotating.
The .tif files produced should be converted to .gif and placed in a gif movie.
11-Oct-98 ORTEX OSCAIL Bug in ORTEX .INS/.RES file selection fixed
Oscail Edit includes .RES and .TXT
5-Oct-98 Oscail and Render. FORMATS and File for Render (RASTEP)
adjusted to treat .INS cartesian files correctly.
4-Oct-98 ORTEX 7 menu item selection altered and a bug in symmop
2-Oct-98 ORTEX 7 possible bug in the operation of File for RENDER
fixed. The file ORXCOL.DEF which is used by File for Render to
define atom colours has been added to the files downloaded with ORTEX.
29-Sep-98 Oscail Shelx Help reorganised
29-Sep-98 Oscail - Shelx Help improved and common ShelxS/ShelxL
28-Sep-98 Bug in Shelx help Shelxs common instructions fixed
25-Sep-98 Oscail 7b provides editing of .INS with one mouse click
The excellent windows text editor PFE from A. Phillips (Lancaster University)
is used. The .INX, .LST and .ORT files may also be edited.
Windows help is provided for SHELXS and SHELXL i.e. the Standard SHELX
manual is Topicized and searchable.
16-Sep-98 All programs updated. Programs exit or return to Oscail if
suitable input file(s) do not exist in the current directory. Other
changes to several programs.
11-Sep-98 ORTEX HELP updated and black and white option on the system printer adjusted
10-Sep-98 ORTEX7 Hardcopy options changed and a solution for the latest
versions of WORD via Windows Metafile output in black and white or colour
8-Sep-98 POWDIS and POWUTL improved,. h k l labels possible on powder peaks
5-Sep-98 The Powder Programs OscailPPOWDIS, POWUTL and Help updated
2-Sep-98 ORTEX 7a Protein Options restored to Version 7.
31-Aug-98 File for RENDER and RENDER upgraded to Version 7. Their
proper use requires Oscail 7a but they are both stand alone Windows
28-Aug-98 ORTEX 7 POS.L function improved Labels now ignored using i or I.
26-Aug-98 ORTEX 7 Brighter Colours and ORTEX 6 .ORT files work if
covalent bonds were used.
OscailP, POWDIS and POWUTL upgraded and Windows Help added.
21-Aug-98 ORTEX 7 Window adjusted.
20-Aug-98 ORTEX 7 Negative Extra CELL boxes bug fixed.
19-Aug-98 ORTEX 7 On screen listing of Lattice Contacts improved.
Hardcopy Options under User Control for all devices.
17-Aug-98 Oscail ORTEX GENINS GETSPG and FORMATS all updated.
Oscail now provides Help on other programs.
12-Aug-98 ORTEX 7a Help improved
11-Aug-98 ORTEX 7a bugs in bond specs fixed
11-Aug-98 ORTEX 7a Help file organised into topics. Extra Boxes function
restored. Sample files restored
6-Aug-98 ORTEX 7a This version has new features and is smaller than older versions. There are many bug fixes and some of the programs internal operations are changed. Bonds now belong to classes and among the changes is the auto supression of bonds adjacent to centroids. Windows type Help has been added.
OLD .ORT files will not work properly with this version.
18-Jul-98 ORTEX 7 Centroid generation restored and bugs in Long Bonds
17-Jul-98 ORTEX 7 Colours adjusted and more defaults set
16-Jul-98 ORTEX 7 Add specific asymmetric unit and picture size updated
15-Jul-98 ORTEX 7 bug in POS.L fixed
15-Jul-98 ORTEX 7 more bugs fixed
14-Jul-98 ORTEX 7 A few bugs fixed
14-Jul-98 ORTEX Version 7 This version is faster and more like standard
windows than previous versions. This version may have a few bugs. Rotate using the left and right cursors
29-Jun-98 ABSEN output modified to make CELL swap in Orthorhombic
clearer. GENINS and GETSPG also updated. MANUAL has further advice
on the use of Orthorhombic non-standard settings.
24-Jun-98 ORTEX bug in Long Bonds Option fixed.
22-Jun-98 FORMATS .PDB to .INS conversion improved. MANUAL sections
on FORMATS and Oscail updated. Oscail's Change Directory window can be used to Rename or delete files.
22-Jun-98 File for Render (RASTEP) Drawn Atom Radii scaled so that
at 90% probability (Max) C - C just touch.
15-Jun-98 ORTEX LIST.INS and LISTU.INS CELL format changed to
a value that now suits proteins. MW2.INS via LISTU.INS works with Render.<br>
15-Jun-98 ORTEX bug which leaked memory resources causing the
program to lockup on repeated use of POSL fixed Manual updated.
14-Jun-98 Bug in ORTEX other options fixed. Manual updated.
12-Jun-98 Error in install.bat fixed for Render and Oscail
12-Jun-98 Render is now a Windows Program. Oscail updated
9-Jun-98 ORTEX Modified to deal with non-positive
definite atoms SHELXL reports list of non-positive definite
2-Jun-98 Oscail, ORTEX, RASTEP, FORMATS and Manual changed.
LISTU.INS a new ORTEX out put file contains symmetry rotated Uij
Oscail can use LISTU.INS as input.
20-May-98 MANUAL.DOC first version covering all programs.
18-May-98 RASTEP bug in H atoms fixed
16-May-98 RASTEP further modification to Ellipsoids which now
13-May-98 RASTEP further modification to Ellipsoid rotate
4-May-98 Results for Shelxl on P400 /Win95 fastest yet tested
30-Apr-98 RASTEP Modified bug in ellipsoid invert/rotate fixed
The invert option has been added to RASTEP to deal with
a problem with tiff viewers. Some viewers invert the picture
and I have made this the default. Paintshop Pro 3/4/5 does this
Corel 7 does not and will require no inversion.
27-Apr-98 RASTEP Plane and Light source follow inversion.
25-Apr-98 RASTEP operation speeded up Total defaults and Object inversion
24-APR-98 A plane or "Table" for the model has been added to RASTEP/RENDER
Oscail has also been updated. Bug in Border fixed.
23-Apr-98 New Shelxl speed test results
16-Apr-98 RASTEP/RENDER can draw dashed blue H-bonds see ORTEX manual
14-Apr-98 ORTEX manual updated
12-Apr-98 RASTEP ellipsoid options adjusted
10-Apr-98 RASTEP/RENDER can add unit cell outline
ORTEX colours made "brighter" to suit Notebook computers
See ORTEX manual for some tips on Notebook use
9-Apr-98 Isotropic non-H "ellipsoids" fixed in RASTEP
7-Apr-98 Improved Resolution selection in RASTEP
6-Apr-98 RASTER3D pictures under Windows from Shelx files using RASTEP
and RENDER modified for Shelx and Small molecules
29-Mar-98 Oscail-P for control of POWDIS and POWUTL added
Bug in POWDIS fixed.
25-Mar-98 GENINS bug fixed
13-Mar-98 ORTEX bug which could lead to a failure to find orxcol.def fixed
10-Mar-98 Oscail now half-works with Windows 3.1 (win32s) and Version 6f
7-Mar-98 Oscail 1a works better in low resolution and with poor
4-Mar-98 Win95/NT4.0 Only New Control Program Oscail will set
the Jobname and Directory and Run ABSEN, GETSPG, GENINS,
SHELXS-86, SHELXS-97, SHELXL-97-2, ORTEX and FORMATS.
This only works for Win95/NT4.0 and version 6f of all
of the programs.
25-Feb-97 ORTEX bug in long bond max fixed
19-Feb-97 SHELXL-97-2 compiled for windows
18-Feb-98 ORTEX Hardcopy has Colour in Fills Only Option
this give good black colour on inkjets, protein options
have been improved
FORMATS has a second option on PDB output for non-
27-Jan-98 ABSEN now has Space Group Frequencies added and
several bugs have been fixed.
All programs have an improved retention of last
directory used. It now works across drives.
18-Jan-98 ORTEX repeated use of ORTEX with the same Jobname and
different unit cell dimensions generated an error
this has been fixed.
13-Jan-98 ORTEX POSL works in two modes LIST or PICK the latter
allows selection of individual atoms.
7-Jan-98 ORTEX bug in .INS/.RES file selection fixed
7-Jan-98 ORTEX bug in Stop Geom function which set NEW.INS fixed
4-Jan-98 ORTEX Version 6e
Fragment Delete function added.
30-Dec-97 ORTEX Bug in *.RES as input fixed.
23-Dec-97 ORTEX Version 6d
Window resize works in all modes
Specific STOP functions for GEOM and POSL
Bug in SPG.LIB SG 62 fixed ABSEN updated
. 15-Dec-97 SHELXL-97 HKLF MATRIX bug fixed
12-Dec-97 ORTEX Sample .INS files added
12-Dec-97 ORTEX Input file selection improved
9-Dec-97 ORTEX interaction with Shelxs and Shelxl improved
new versions of Shelxs-86 and Genins
28-Nov-97 ORTEX treats SHELXS-86 and SHELXS-97 files in the same way.
24-Nov-97 ORTEX POSL improved. New SHELXL-97 compilation
19-Nov-97 ORTEX Line width adjustable on all hardcopy.
13-Nov-97 Shelxl-97 minor change in presentation.
10-Nov-97 SHELXL-97 windows version.
5-Nov-97 ORTEX HP-GL2 and HP-GL are available. These suit WORD 6 and
later and Older software respectively e.g. Corel well with plain HP-GL.
31-Oct-97 ORTEX Version 6c persistent bug in PLANES output fixed
A bug in Centroid generation has also been fixed
ORTEX file operations better organised.
Minor changes to ABSEN GETSPG FORMATS and GENINS.
21-Oct-97 ORTEX Stick mode defaults adjustment improved.
20-Oct-97 ORTEX 6 postscript plots are now adjustable in size
a bug which affected atom label size has been fixed
ORTEX manual improved.
18-Oct-97 ORTEX 5m DOS version updated to suit Shelx-97 several improvments
16-Oct-97 ORTEX dashed bonds may have the same no. of lines as normal
bonds and this is adjustable under defaults.
13-Oct-97 ABSEN improved
13-Oct-97 ORTEX Version 6b. Zoom function added to stick mode edit
FORMATS updated to suit SHELX-97.
9-Oct-97 ORTEX esd from .CIF modified to allow for SHELX-97
RESET command available always
7-Oct-97 ORTEX The POSL routine's ability to lock up the PC has been fixed.
2-Oct-97 The Fault in ORTEX 6a ellipsoid drawing has been fixed
22-Sep-97 ORTEX ABSEN FORMATS GETSPG GENINS SPG.LIB improved
18-Sep-97 ORTEX can add Qs from the Diff Map i.e. less file editing
28-Aug-97 SHELXL installation file bug fixed
ORTEX the routine which reads the SYMM ops has been changed old style SYMM -X,0.5+Y,0.5-Z still works but new style SYMM -x,y+1/2,-z+1/2 also works as well as a mixture of both !!
21-Aug-97 ORTEX minor bugs in GEOM and PLANES removed
19-Aug-97 ORTEX can do PLANES calculations results which are in *.GEO
may be sent directly to LPT1:
Brighter Blue for dashed H-Bonds
12-Aug-97 GENINS bug fixed
11-Aug-97 ORTEX Version 6a Bond drawing changed to allow more and mixed
bond types. Bond selection improved
4-Aug-97 ORTEX code reduced several bugs fixed
FORMATS improved and now a windows program
ABSEN a bug fixed GENINS and GETSPG improved
14-Jul-97 ORTEX Automatic dimer completion added
10-Jul-97 ORTEX Stick mode changed and Direct printing added
8-Jul-97 ORTEX Delete and and Rename functions can now be used in the
same Ortex run. Isotropic atoms now treated properly.
7-Jul-97 ORTEX file to set HP laser printers to HPGL2 mode (if they can
do so) added to make direct printing of HPGL files.
4-Jul-97 ORTEX postscript bug fixed
XCAD, FORMATS, GEOM and DIFABS
recompiled using F90 and available on balor
3-Jul-97 ORTEX postscript files changed to suit GSVIEW several other small changes
30-Jun-97 ORTEX CGM hard copy included, SPG.LIB modified
28-Jun-97 ORTEX hard copy atom fill bug fixed
14-Jun-97 ORTEX remembers last directory used many small changes
13-Jun-97 ORTEX 6 Zoom function restored to atom mode bond
colour adjustable and several other changes to
9-Jun-97 ORTEX for Windows Version 6
3-Jun-97 Flat Molecule bug in ORTEX fixed
26-May-96 Shelxl now has .INS overwrite option
14-May-96 ORTEX draw atom radii bug fixed
13-May-97 ORTEX Q atom bug fixed
12-May-97 Delete Bonds function added to ORTEX.
8-May-97 ORTEX 5L Covalent bonds based on adjustable covalent radii are
now the default. Other minor changes to increase speed.
22-Apr-97 Bug in Windows version of Shelxl fixed and Dos version added
15-Apr-97 New Windows versions of ABSEN GENINS GETSPG SHELXS and SHELXL
6-Mar-97 ORTEX Stick mode operations Findsym and Symmop now give correct
interpretation of Cell Fill mode.
25-Feb-97 Integration with Shelx improved. Delete and Rename improved
with the addition of a Purge command. Results of Atom delete and
and rename now appear in the *.INS file.
6-Feb-97 GENINS improved mean atomic vol. per non-H computed and other
changes to make GENINS - SHELX86 - ORTEX simpler.
29-Jan-97 GENINS can add an unlimited number of comment lines to both
*.INS and *.INX files.
24-Jan-97 ShelxS modified to allow REM comments
17-Jan-97 GENINS and GETSPG altered to retain Space Group Comment in all
SHELX and ORTEX operations.
3-Jan-97 Error in SPG.LIB fixed
23-Dec-96 ORTEX 5j Atoms deleted in stick mode also deleted in atom mode
Bond Width Adjustable. Large diameter bonds and strong perspective
can be very effective in illustrations (See the C60 example)
Atoms colours now shade from the position defined not from 100%
hue as heretofore.
12-Dec-96 Plot file sizes on all devices adjusted and Manual instructions
on plot files simplified.
5-Dec-96 Atom sizes adjusted.
3-Dec-96 Bug in isotropic atom size removed.
3-Dec-96 ORTEX colours altered to suit shaded colour. Overlap defaults
changed. Spheres proportional to covalent radii may be drawn
for all types of input including cartesian.
1-Dec-96 Manual updated and minor bugs removed.
27-Nov-96 Shaded Colour bug removed
27-Nov-96 Postscript output improved. Plot size is more easily adjusted
Postscript Shaded Greyscales output is also available.
18-Nov-96 Bug which dropped atom labels at right edge of hpgl plots fixed.
Covalent Radii option improved.
11-Nov-96 Atom Colour selection improved.
5-Nov-96 ORTEX 5i PART 1 sections only is the default and this may be relaxed
Atom Labels may be with or without brackets C(11) or C11.
24-Oct-96 POS.L function improved. FORMATS converts *.INS to *.PDB with
retention of residue name and number.
18-Oct-96 ORTEX 5h first time ORTEX users found a bug in Atom mode
this has been fixed
16-Oct-96 ORTEX 5h A postscript output has been added which can be used for
electronic publication. A label positioning function is also
provided. 8-Oct-96 ORTEX 5g H-atom size has been made adjustable to suit structures
determined at low temperatures. The comment line added by
the symm op. extraction routine is not dropped in the *.EDT file.
Minor changes have been made to other areas.
26-Aug-96 ORTEX 5f has been tested with Windows NT 4.0 without problems.
The Space Group table has been upgraded and the programs which
directly access it have been altered. The new Space Group Table
will not work with the old versions of GETSPG and GENINS.
All Space Groups with 2nd choice origins which show up an
inversion centre (24 in total) are now included in full.
The default bond type for centroids has been changed to 15.
12-Aug-96 Further tests on HPGL into WORD 7 have been made and the
best solution yet found is described in the manual.
10-Aug-96 A bug in symmetry related non-bonded atoms in stick mode fixed.
6-Aug-96 The manual section which describes inserting HPGL into WORD
via MSDRAW has been updated. The system has been tested with
the Win95/WORD 7 32 bit import filter.
31-Jul-96 GEOM parallel planes bug fixed.
29-Jul-96 GENINS and GETSPG improved.
1-Jul-96 ORTEX Stick and Atom mode H-bonds now share common min. and max.
Which can be altered in Stick Mode defaults.
GENINS and GETSPG can search for Space Group by Name of Number.
28-Jun-96 Manual updated.
27-Jun-96 ORTEX minor bug in NEW fixed.
26-Jun-96 ORTEX 5e Stick mode edit can add H-bonds by clicking atom pairs
these H-bonds obey symmetry operations and are suitable for
proteins where it is not possible or wise to name all atoms uniquely
Other options to allow ORTEX work from protein *.INS/*.RES files.
17-Jun-96 ORTEX Zoom added to Stick mode edit .
9-Jun-96 ORTEX symmops in stick mode fixed.
9-Jun-96 ORTEX rotation reset bug fixed.
6-Jun-96 ORTEX manual updated.
5-Jun-96 FORMATS cell connectivity bug in *.XR files fixed.
4-Jun-96 ORTEX 5d options to allow fixed format input, input debug and to allow H* and OW* to be dropped added. This inter alia makes anisotropically refined proteins easier to handle. FORMATS and GEOM altered to suit protein structures.
File formats output by ORTEX and other programs adjusted.
30-May-96 ORTEX STICK mode retains colour coding of h-bonds/ contacts.
28-May-96 Bug in stick mode atom based lattice pack fixed.
21-May-96 ORTEX 5c STICK mode shows cell pack from ATOM mode. ORTEX defaults altered to be less conservative wrt to PC power. GENINS upgraded. It now generates *.INS (and *.INX), adds SYMM ops and SFAC and UNIT if the molecular formula is gived.
17-APR-96 Atoms with no numbers allowed in hpgl atom labels. The characters from ASCII 39 up are also permitted. Use of ASCII 39-47 will exclude a C1' from the C sort. The permitted characters include '*-+,./
16-APR-96 View Distance in cm and Atom Size in %Probability.
29-Mar-96 Atom on origin bug in cell pack fixed.
26-Mar-96 ORTEX 5b Stick mode e-map editing improved. Rename and delete can be combined making Paperless Crystallography easier.
25-Mar-96 ORTEX Rotation speed in stick mode doubled and program tested to 2500 atoms.
23-Mar-96 ORTEX 2 Bugs which slowed stick mode rotation rate and sometimes lost orientation matrix on return from Atom to Stick fixed
22-Mar-96 ORTEX 5a H-bond and long contacts set in Atom mode retained in Stick Mode.
20-Mar-96 Bugs in EDIT and Zoom Plot files fixed
17-Mar-96 ORTEX Version 5
All the functions of ORIN, SORTX and ORTEX are combined in ORTEX. The internal operations of ORTEX have been altered to give better front rear discrimination in Stick Mode. A Zoom function is available in Atom Mode.
10-Mar-96 SORTX bug in extra boxes fixed.
5-Mar-96 SORTX and ORTEX centroid handling changed and improved.
4-Mar-96 ORTEX title bug in deskjet files fixed.
29-Feb-96 SORTX speed increased without loss of perspective or front/back colour distinction. Rotation Speed (using a moderate sized example) exceeds the max keyboard rate on a pentium 75 using Windows95. The output file is now *.EDT and bond/angle ESDs are now on screen.
20-FEB-96 ORTEX 4b
SORTX now has input file generation + ESDs on dihedrals. and variable size atom labels.
All programs updated.
8-FEB-96 ORTEX atom limit now 2,500 atoms.
7-FEB-96 ORTEX bug in overlap for large strutures fixed.
6-FEB-96 Atom name case fixing routine added to ORIN and ORTEX.
for all programs except ORTEX which is still 1,667 atoms
routines. Common atom limit for all programs of 2,500 atoms FORMATS a new file conversion utility replaces several old 5-FEB-96 ORTEX 4a
SORTX ESD bug when H atoms excluded fixed.
17-JAN-96 ORTEX 4
SHELX86 PC version *.RES does not drop HKLF reorientation mat.
GETSPG improved all non-standard Orthorhombic settings inc.
ORIN runs directly on SHELX86 *.RES
SORTX Geom. function easier to use. Right mouse button for calc.
1-DEC-95 ORTEX 3.2
27-NOV-95 GENINS added and GETSPG improved.
21-NOV-95 ORTEX and SORTX function NEW added.
20-NOV-95 ORTEX All Bonds may be set to same type in ORTEX.
31-OCT-95 ORTEX Lattice search from non 55501 fixed.
20-OCT-95 ORIN Centroid distance limits adjustable.
27-SEP-95 SORTX Rounding bug in angle calc. fixed.
7-SEP-95 SORTX Delete - Rename bug fixed.
25-AUG-95 PLANES improved.
22-AUG-95 SORTX Geom. function replaces Dist.
15-Aug-95 ANGLES replaced by GEOM.
LIST.INS now fixed.
Offset atom labels of adjustable size of type C(10) added.
8-Aug-95 ORTEX 3.1d
19-JUL-95 ORTEX LIST.INS file improved.
18-JUL-95 Bug in INSTALL.BAT fixed.
XRSH now free format on all including the first 2 lines.
14-JUL-95 ORTEX bug in Not all crosshatch option fixed.
Colours adjustable as ORTEX runs and atom radii option added.
7-JUL-95 ORTEX 3.1c 3-JUL-95 ORTEX Atom label colours adjusted and Manual updated.
22-JUN-95 ORIN options improved.
and colour maps on all devices visible within ORTEX.
21-JUN-95 ORTEX 3.1b New Atom colour selection with unlimited atom lists
SORTX improved selection of CELL+symmops+non-bonded atoms.
suit WORD 6 colour import filter HPGLIMP.FLT Ver 1.9.7 5-4-94
13-JUN-95 ORTEX atom colour definitions simplified and HPGL adjusted to
2-JUN-95 SORTX symmop functions improved.
31-MAY-95 SORTX does not crash if *.INS is absent
29-MAY-95 ORTEX cell fill mode symmetry labels fixed
27-MAY-95 SORTX atom find extended to symmetry related atoms
improved. ORTEX speed increased
Lattice Search improved, Atom colour bug fixed, CGM colour
26-MAY-95 ORTEX 3.1a
20-MAY-95 SORTX atom find bug fixed and ORTEX coincident atom warning added
15-MAY-95 ORIN options increased. ORTEX shaded colour CGM and DeskJET from
13-MAY-95 Auto Centroids added. SORTX finds symmetry related atoms
11-MAY-95 Ortex Version 3.1
|Oscail has been tested on Win 2000, Winxp, Winxp 64, Vista, Win 7, Win 8 and Win 10|
|64-bit oscail.msi moilin.msi ritnos.msi|
|32-bit oscail32.msi moilin32.msi ritnos32.msi|
|Oscail and Moilin Tutorials can be installed on your pc tutorial.msi|
|Install Instructions for Oscail and Moilin (To install Moilin alone use steps 2, 3 and 4 only and restart PC)
1 - Run oscail.msi (Do not change the installation folder and ignore restart)
Firefly (formerly PC-Gamess)