1 Chapter 0: Installing the software you will need In this chapter an ...

1Chapter 0: Installing the software you will needIn this chapter an example is provided of how to install wingx and some othercrystallographic software under an Administrator account in WinXP. It is possible toinstall the software in a limited user account (and I have done this for myself) but thereare complications which can arise so only the simplest installation is described here. Ifyou know what you are doing just adjust the instructions given here to suit your needs.0.1 Getting startedMake a directory called wingx on the c:\ drive, i.e., c:\wingx.If you haven’t done so download the software packages shown in Fig 0.1 from thewebsites given at the beginning of the manual. Also, so as to ensure that you have noproblems ensure that you install the software packages in the order given in this manual.In actual fact the order of installation is not that important. However, to ensure that youhave no problems install wingx last.Fig 0.10.2 Installing GhostviewWhen installing Ghostscript install the larger file (gs853w32.exe in this case) first.Simply start by double clicking on the *.exe file. This will bring up the window shown inFig 0.2.

2Fig 0.2Now click on Setup which will bring up the window shown in Fig 0.3.Fig 0.3At this point add the version number to the installation directory so that you can keeptrack of which version you have in the future, i.e., change C:\Program Files\gs toC:\Program Files\gs853 in the window above (Fig 0.4).Also check (click on) the “All Users” check box so that anybody who uses this computercan use this program.Fig 0.4

3Click on install which will extract the software onto your system (Fig 0.5).Fig 0.5The installation of Ghostscript will now complete.In order for Ghostscript to be useful you need to also install the graphical interface(Ghostview). Double click on gsv48w32.exe (or equivalent – Fig 0.6) and then on Setup(Fig 0.7).Fig 0.6

4Fig 0.7Click on Next followed by Next again until you get to the window shown in Fig 0.8.Fig 0.8Click on Associate ps files with ghostview as this is the program we will use to visualizethe postscript files which are typically generated by crystallographic programs. Don’tassociate PDF files with Ghostview as in my opinion Adobe and its other free equivalentsare much better.Clicking Next will bring up the window shown in Fig 0.9.

5Fig 0.9Change the installation directory from C:\Program Files\Ghostgum to C:\ProgramFiles\Ghostgum48 so that you can easily keep track of which version you have.On the next window make sure that you check the All Users check box (Fig 0.10). Thenclick on Finish which will finish of the installation followed by Exit.Fig 0.10

60.3 Installing PovrayStrictly speaking you do not have to install povray. Personally, I do not find this programto be very useful. However, some people really like the graphics it generates. Installpovray by double clicking on povwin36.exe which will bring up the window shown inFig 0.11.Fig 0.11The installation of povray is very simple and just clicking the Next buttons and answeringyes to everything will install the software. Just as a quick comment don’t check thedownload the latest version option (i.e. enable it) as this is irritating in most software.Also, generally most crystallographic software packages do not use the latest features ofpovray simply because the authors of crystallographic software write their programs intheir spare time and so cannot keep up with the latest features of povray.0.4 Installing EnciferInstalling Encifer (enCIFer_1_2.exe) is as easy as installing povray. Quite simply makesure that you allow anyone who uses the computer to use the software (Fig 0.12).

7Fig 0.12Also, I prefer to associate *.cif files with an editor such as wordpad.exe. As aconsequence I tend to leave the associate *.cif file with encipher option unchecked(Fig 0.13). However, everybody has their preferences and you might want to associate theprogram with *.cif files later.Fig 0.13

8Click on next until the software exits.0.5 Installing MercuryInstall Mercury next by double clicking on the mercury_1_X_X.exe file followed byclicking on Next and Yes when required.Fig 0.14Leave the boxes shown above (Fig 0.14) unchecked so that you can associate these fileswith other programs.0.6 Installing PlatonSo far the installation has been easy. For the next two sections you need to be a littlecareful as a simple mistake can mean that the software does not work as expected.In order to run Platon you will need to install PWT (the PLATON for Windows Taskbar).Double click on pwt_setup.zip. Double click on setup.exe (if you have winrar or winzipthen the installation program will work from within these).Again click Next until you arrive at the following window (Fig 0.15):

9Fig 0.15Change c:\pwt to c:\wingx\pwt. This is not really important but ensures that all thecrystallography programs are installed in one directory. After this keep Clicking Nextuntil the installation program exits.Now open the platon.zip file and copy platon.exe to C:\wingx\bin. Copy both theplaton.exe and the check.def files to the C:\wingx\pwt directory – in other words makesure you have a copy of platon.exe in c:\wingx\bin as well as in c:\wingx\pwt.0.7 Installing ORTEP-3Open ort_setup-1.0.8.zip by double clicking on it and run the setup.exe program. Theprogram should install to the directory shown in Fig 0.16.

10Fig 0.16Finish the installation as usual.0.7 Installing WinGXFinally install wgx_setup.zip by double clicking on the file and running setup. Thissoftware should be installed to the directory shown in Fig 0.17. Click on Next until thesoftware is installed a usual.

11Fig 0.170.8 Enabling your installation as well as inserting the necessary environment variablesAs a final installation step you will need to obtain licenses for both the WinGX andOrtep3 by contacting the author of these programs. Once the license have been obtainedcopy the Ortep3 email to C:\wingx\ortep3\Ortep-license.txt and the WinGX email toC:\wingx\WinGX-license.txt. Make sure that you install these licenses in their correctlocations and with the correct names as failure to do this is a show stopper.Also, to enable the installation you will need to update the computer’s environmentvariables to reflect the location of WinGX, Ortep3 and check.def. In this manual only theWinXP and Win2000 update methods are explained. If you have an older version ofWindows have a look at the WinGX site to see how to adjust the environment variablesfor your system.To update the environment variabes on WinXP and Win2000 right click on the“My Computer” icon followed by “properties” and then “Advanced”. This should openthe following window (Fig 0.18):

12Fig 0.18Now click on “Environment Variables” which will open the following window(Fig 0.19):

13Fig 0.19The following variables will need to be added to the “System” section:checkdef=c:\wingx\pwt\check.defortep3dir=c:\wingx\ortep3wingxdir=c:\wingxpgfont=c:\wingx\files\grfont.datTo do this click on “New” in the “System variables” (lower) section and enter thecheckdef line as shown in the next figure then click “OK”:Fig 0.20Enter the remaining three variables in the same manner. If when first running WinGXyou get some errors related to environment variables then this is where you made your

14mistake. This is also the source of the problem is you are unable to validate your *.ciffiles later.0.9 Completing your software installationFor convenience you might want to put a Wingx32 icon on your desktop. To do this findthe wingx program on the “START” menu and by right clicking drag the program ontothe desktop. Answer “copy” to the question which will insert the icon onto the desktop.If you want you can do the same for ORTEP3.To run PLATON off the desktop just drag (with the right mouse button) pwt.exe fromc:\wingx\pwt onto the desktop followed by clicking (left in this case) “Create shortcutshere”. If you hate seeing the “Shortcut to pwt.exe” label under the icon (like me) then justleft click on the text, wait a second or so and the click again. I usually rename it to“Platon Toolbar”.Finally, you might want to get a Win2000 version of wordpad.exe (just use search to findit on a Win2000 computer) and place it on the desktop. This might seem strange thing todo but the Win2000 version of wordpad has the ability to read and write word doc fileswhich the WinXP version no longer has. This is really convenient when Word refuses toread RTF files (which some versions do) as you can use wordpad to convert these to docformat instead.

150.10 Running WinGX for the first timeWith the crystallography programs now installed you are now ready to run WinGX.Double clicking on the WinGX icon for the first time will make it search for othercrystallographic programs as shown in Fig 0.21. This why it is a good idea to installWinGX last.Fig 0.21If you then see the following window (Fig 0.22) you are ready to start solving a crystalstructure and your software has probably been correctly installed.

16Fig 0.220.10 Final adjustments to your software installationTo make it easier to work with crystallographic files it is often a good idea to changefrom the standard windows explorer look as shown in Fig 0.23 to the one shown inFig 0.25 (note that the file extensions are now visible).Fig 0.23To do this change to the file details view (click on the right most button of explorer andchose details), then open “Tools” followed by “Folder options”. Now select “View” andthen uncheck “Hide extensions for known file types” as shown in the following figure(Fig 0.24):

17Fig 0.24Finish by clicking on “Apply to All Folders” followed by “OK”.Fig 0.25

18Also, you might want to get wordpad to open any of the standard crystallographic files(*.ins, *.res, *.lst and *.hkl) by just double clicking on it. To get windows to do this“right click” on one of these files then click on “properties” (Fig 0.26):Fig 0.26Click on “Change” and associate the file type (*.ins in this case) with wordpad followedby “OK”. Do the same with any file you want to view by just double clicking.That’s it. You should now have a system which allows you to easily solve crystalstructures.