Frequently Asked Questions

Frequently asked installation questions (FAQ)

The following is a list of frequently asked questions. In the top half only installation related questions are treated. Questions related to using WHAT IF are discussed in the lower part of this list.

Questions asked before becomming a user...

Where do I get information about the DOS version?

Although the DOS version is distributed by the Dutch company PcWI Unlimited, you get information from the EMBL, and you pay the EMBL (that is because EMBL prints the writeups, and transfers the rest of the money to PcWI).

How much memory do I need?

On workstations one normally needs only a little bit more than what is needed to switch the machine on. On PCs under LINUX 8 Mbytes is enough, but 16 allows you to work with it as if you have a workstation. Under DOS 8 Mbyte is just/just not enough. 12 Mbytes is sufficient, but 16 Mbytes is advised.

Please read the installation notes about the size of the swap file.

What can I do without Fortran compiler?

Use F2C, and compile with the C compiler. The installation script normally takes care of this.

What can I do without any compilers?

There are several possible solutions. If you have a Silicon Graphics machine, just ask Gert for access to a SG executable. If you have a DEC ALPHA under OSF/1 (or Digital UNIX) ask Rob for access to a DEC-Alpha OSF executable. If you need any other executable it is best to go to a machine of the same type etc., as yours and install the program there. Put the whole installed version on a tape, and read that tape on your machine.

Make sure that you install WHAT IF on that other machine in exactly the same location as where it will reside on your machine. If this is not possible you will have to edit the files WHATIF.FIG, DO_WHATIF.COM and CCONFI.FIG as indicated in the installation notes.

General installation problems.

WHAT IF does not compile

That can mean one of two things. We are stupid, in which case we appologise already in advance. The other possibility is that you are using machines or compilers that we do not have available here in the building (Like HP/HPUX, IBM/AIX). We try to use the most standard FORTRAN 77 and ANSI C that exists, but can not predict how other compilers abuse the ANSI rules. In these cases you better give us access to your machine, or mail us the insults that your compiler spits at you.

Licenses

Missing licenses

The installation procedure tells us that we have no lisence for DSSP, GROMOS, RIBBONS, PLUTON, GRID, CONNOLLY, etc.

These are all programs that we only interface to, but do not redistribute. (You can get GROMOS and RIBBONS from us, after getting a lisence from the original authors). .br These are warnings, not error messages. It just means that WHAT IF options that use these external programs will not work. However, 90% of all WHAT IF options will work fine without these external programs, and not a single option will crash, or give very wrong answers.

Do I have to contact C. Sander directly for getting DSSP?

For the dssp program if you want a binary only, you can download it from our WWW site http://www.sander.embl-heidelberg.de/. If you want the source you have to send a license form (can also be found on the web) to Antoine de Daruvar.

I just got DSSP from Dr Sander. What do I do now?

Call the executable DSSP.EXE and put it in the directory DIR/dssp in which DIR is the WHAT IF root directory. See the installation notes for full details.

You dont have to do anything else. WHAT IF is smart enough to disable the emulator automatically. Dont forget to make DSSP.EXE executable.

Are GROMOS, RIBONS and PLUTON portable to linux?

Pluton and Gromos are portable (the author of pluton runs it on Linux as well, you can probably get a binary from his ftp site xraysoft.chem.ruu.nl). Ribbons is a Silicon Graphics program only.

Reading the tape

Upon reading the tape we get the error message:
    directory checksum error  ( 3531 !=  3993 )
The tape has been written on a SGI machine. This system has different byte-order than a SUN, and this makes the reading machine think it is not a valid TAR archive. Try using:
   dd if=[tape-drive] conv=swab | tar xvf -
         ^^^^^^^^^^^^ Substitute device name here
Maybe adding "bs=20k" to the options for "dd" speeds up the process, but it might not work.

Running the installation script

C89 not found

I run in trouble installing What-if on my PC running Linux. Today I tried the installation again, but failed again. I think there is a mistake in my f77_f2c script. There is the following error:
type: c89: not found | This is just a warning?
Yes, this is just a warning. The script is looking for all different compilers. It will complain louder if it can not find any suitable one....

getopt: command not found

I think there is a mistake in my f77_f2c script. There is the following error:
  ./f77_f2c: getopt: command not found
This message means exactly what it says: you do not seem to have the standard unix program "getopt" installed. This program is part of the "util-linux" package that can be found on Linux FTP sites and Linux CD/ROM's. Please install that, and try again!

The compilation stops in the middle...

Upon compiling I get:
f77 -Nq3500 -w -col72 -align32 -G 3 -DUNIX -DCTEXT -DARROW -DGLX11
-DGL -DIRIX -mips2 -O1 -c ***.f
dks0d1s0: Out of space
ugen: error in write, writing 4192 bytes in /tmp/ctmca13089 instead of
8192 bytes read from /tmp/ctmgta13089
*** Error code 1
dks0d1s0: Out of space

Oops, what do you think? "Out of space" means that you are out of space. You dont have enough disk space. See the installation notes about disk space requirements.

The FTP installation script does not work

Presently I have been unable to install the software. In particular, it seems impossible to turn DO_INSTALL.SH into an executable file.

Hmm. The files available on anonymous FTP are indeed

   READ.ME : the installation procedure
   DO_INSTALL.SH : explained in the READ.ME file
   writeup/* : the runoff source for the WHAT IF manual
the idea is that DO_INSTALL already is an executable file: it is a shell script, to be executed with "sh DO_INSTALL.SH" from an otherwise empty directory. To get the newest available version of WHAT IF you just need this file, and the password that Gert undoubtedly sent you.

The FTP installation seems to do nothing

I managed to start DO_INSTALL.SH but now the installation program seems to do nothing new for the last 3 hours.

This is not normal, but a sign that the FTP connection that the script uses is problematic. The "ftp" program sometimes is this unstable. Unfortunately....

You could try to start over (throw away the files you have now), but a better advice is probably to try it on a saturday afternoon or a sunday night.

Alternatively, you can try to first ftp the files by hand using old fashioned FTP instead of the fancy program used by DO_INSTALL.SH. When that finishes, try running the script again. This time, you say of course NO if the script asks you if you want to FTP the latest version.

I changed the WHATIF.FIG flags manually, but nothing happens.

You must be careful when modifying the WHATIF.FIG file, because if you modify a local copy it is automatically overwritten by the one in the WHAT IF installation directory. Modifying the original copy should work, but make sure you count correctly, because it is quite confusing....

I myself am most of the time too lazy to modify it by hand, I just re-run the DO_INSTALL.SH script, and re-answer the questions. Just answer "no" to the "get new version" and "recompile" questions.

Do I need the firebrigade to install through a fire wall?

For the installation behind a firewall we can not give any clear advise that works everywhere. You either FTP the files by hand, as described in the installation notes, or you try the following that one of our industrial customers figured out for their particular firewall. It worked for him, but that gives you no guarantee.

Make a change like the following in DO_INSTALL.SH (ask your systems people if this looks martian language to you)

  >  cat > batchftp.script <<EOF
  >  {
  >    open gatekeeper.company.com 1555
  >    user ftp@swift.EMBL-Heidelberg.DE user@machine.company.com
  >    cd private/$password
  >    binary
  >    mget $file$sequence
  >  }
  >EOF
If you know how to get files by ftp manually, you can also do that, and run the DO_INSTALL.SH file afterwards. Just answer "no" to the "get new version" question.

Reducing the Size of WHAT IF

I just installed WHAT IF on my PC. However, I now have almost no space left to work?

You have two possibilities. 1) Reduce the present version as much as possible along the lines indicated in the chapter FILES in the installation notes. 2) Use a version without database. If you want to use WHAT IF only as an intelligent viewer, the space it takes can be reduced to about 15 Mbyte.

We have no tape unit on our machine.

We have no tape unit on the machine on which on which we want to install WHAT IF, and this machine is also not in a cluster. How can we install it?

Well, first of all you could have told us that earlier. That would have saved us writing a tape. The best alternative is an FTP based installation.

See the installation notes under FTP installation.

I only have 10 Mbytes on my disk, can I run WHAT IF?

Yes, but you need much more during the installation. See the chapter on reducing disk requirements, and delete every file suggested there.

There are many chapters missing in the writeup.

Dont worry. Those are not missing, they still have to be written. We just leave some chapters empty to avoid that every new chapter requires massive chapter renumbering.

WHAT IF starts with a "Segmentation fault".

If this is really the first thing that happens, than the sum of your RAM memory plus the size of the swap file is not sufficient. This must be clearly more than 40 Mbytes, on Linux machines; quite a bit more on big workstations. See the installation notes.

I get all kinds of swap-space messages.

On most machines this means that your swap file is too small, and increasing it will help. On DEC alpha machines the following might help (copied from the DIGITAL FAQ):

Remove the file /sbin/swapdefaults and reboot.

Digital UNIX has two paging modes, lazy and conservative. Conservative means that paging space is allocated as memory is allocated, guaranteeing that there is always somewhere to page to. This limits VM to the size of the paging partitions, but makes for a very robust system. Lazy is more like what people are used to with Unix - paging space is allocated when needed for paging out, you can run more jobs, but you're in big trouble when everything fills up. By default, Digital UNIX comes up in the conservative mode. Removing the swapdefaults file changes the system to lazy mode.

In conservative mode WHAT IF will allocate 45MB swapspace, and each and every Motif application on the screen already allocates 8MB. I do not use any Motif applications right now, so I'm saving space, but without any fancy stuff my "conservative" memory usage on screen is >44MB. This space is NEVER used all at the same time. Real usage of my screen at this moment is around 15MB. Conservative swap is overly conservative.

Frequently Asked usage Questions

defining residue types

I am searching for particular patterns of amino acids in the structure database. These patterns are only specified as being groups of Non-polar and polar amino acids. (ie NPNPN, NNPPN, etc..) Can WHAT IF take wildcards or user defined definitions?

Take a look at the SETEAA command. WHAT IF has 6 pre-defined 'wild-card-amino-acids' and allows the user to add one more on the fly.

WHAT IF claims files are missing

One of our users has run into a problem to which you may have a quick answer. A number of the operations which he is trying to perform require access to the subdirectory wregro. For example,
PROGCH looks for .../whatif/wregro/PROGCHL.EXE,
PROGMT looks for .../whatif/wregro/PROGMTL.EXE and .../whatif/wregro/RT37D.DAT
Your problem with the wregro directory: Gert has a permission to redistribute GROMOS, but he can only send his source-code to you if you show that you actually have a GROMOS license. Please contact him about this problem.

funny graphics

We are using an INDY workstation 1296 x 1024 pixels with 24 bit graphics. I installed WHAT IF with the respective settings and got a quite miserable presentation (quite dark with occasional brighter spots). If I use the standard matrix (1024 x 768) and 8 bits I get reasonable quality. Is there any chance to make use of the higher resolution without loss of visibility?

There are some SG machines around that have no hardware Z buffer but nevertheless provide 24 bit graphic. We have not yet solved the problem of displaying depth-cueued lines on these machines. Try putting FLAG 15 to 'F' and FLAG 17 to 'T' in the file WHATIF.FIG.

I can not move the graphics window

When switching to GRAFIC mode, the graphics window appears but is not framed by a 4D window manager i.e it is not possible to resize it (in fact I would like to run whatif and the Mosaic writeup together).

(This question is only applicable to SG systems, GV.).

You can not resize the WHAT IF window, that is the way it is programmed. You can, however, using the "ALT-F1" and "ALT-F3" function key combinations push and pop any window, including the WHAT IF graphic window. This way you can still use the Mosaic manual and WHAT IF in parallel.

The graphics window 'does not work'

I get a graphics window. I even get a molecule in it, but I can not do anything with it.

I assume you did type the WHAT IF "GO" command. It sounds as if you have a window manager that uses the "click to focus" trick (Like the Motif window manager, MWM). If that is the case you have to make sure yourself that the WHAT IF graphic window is active before you do interactive things. On most systems the active window has a differently colored window boundary, it is not always the top window.

You can try this by typing on the keyboard: If the characters appear in the WHAT IF terminal window, that one is active. They should appear in the graphic window.

I hope this helps you. If not, I really don't understand it....

Empty X window

If I type GRAPHIC, I get an empty X window.

Indeed, that always happens. You must do something in the graphics window, e.g., drawing a molecule, before something happens. Type GO, and you will see that at least all menus pop up.

In case of problems not solved by reading this chapter

If you are doing non-standard things, or try to use machines that we can not officially support, many things can go wrong. In those cases you will have to understand how WHAT IF works. You can find the organisation of files and programs that I use in the file DIR.LIST that is on the anonymous FTP server, and in one of the next paragraphs.

In case of installation problems, if the FAQ does not help contact:

Hooft@EMBL-Heidelberg.DE

In case of execution problems or bugs, contact:

Vriend@EMBL-Heidelberg.DE

If you tell them that you saw this line in the writeup they respond faster!


   Good luck

   Rob Hooft, Gert Vriend.