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SETTING UP ROTGEN

INTRODUCTION

The program ROTGEN is an X-windows based program. It uses the library of X-windows based XDL_VIEW routines distributed along with the CCP4 and or Daresbury Laboratory Laue Software suites. Documentation for these routines is available and it would be useful to have access to volume 1 of such documentation. The program also uses additional sets of library routines including some from the Laue and from the CCP4 libraries.

List of sections:

Symmetry Operators File
Fonts
Program Modes
Compiling and Linking ROTGEN

SYMMETRY OPERATORS FILE

Before running the program the environment variable or logical name SYMOP must be set to point to the CCP4 space group symmetry operators file symop.lib.

On a Unix system on which the CCP4 suite is installed, this may be done via the following command:

setenv SYMOP $CLIBD/symop.lib

On a VMS system on which the CCP4 suite is installed, this may be done via the following command:

DEFINE/USER_MODE SYMOP CLIBD:SYMOP.LIB

Otherwise the directory in which the symop.lib file resides will need to be determined and given explicitly in the string pointing to that file.

FONTS

The program ROTGEN is set up through the XDL_VIEW routines to use a 'standard' set of fonts. Basically five sizes of font are available from very small (1) to very large (5). By default ROTGEN is set up to use the small font (no. 2) when it has an option to choose a font size. The user may override this option by setting the environment variable (or logical name under VMS) ROTGEN_FONT to a value in the range 1 to 5 indicating the required font size.

If the default fonts are not available then the fonts to be used will need to be defined as X-windows resources Xdl*font1...Xdl*font5 for five normal fonts and Xdl*boldFont1...Xdl*boldFont5 for five bold fonts. These should normally be fixed width fonts. Each series must be in ascending size order. Bold fonts must match normal fonts to within 1 pixel in width and two in height. Some of the view-objects assume that the small font does not exceed 7x13 in pixels in size; a warning message will be output if this size is exceeded.

The following is an example of specifying the fonts as X-windows resources: 

Xdl*font1:  -adobe-courier-medium-r-normal--10-100-75-75-m-60-iso8859-1
Xdl*font2:  -adobe-courier-medium-r-normal--12-120-75-75-m-70-iso8859-1
Xdl*font3:  -adobe-courier-medium-r-normal--14-140-75-75-m-90-iso8859-1
Xdl*font4:  -adobe-courier-medium-r-normal--18-180-75-75-m-110-iso8859-1
Xdl*font5:  -adobe-courier-medium-r-normal--24-240-75-75-m-150-iso8859-1


Xdl*boldFont1:  -adobe-courier-bold-r-normal--10-100-75-75-m-60-iso8859-1
Xdl*boldFont2:  -adobe-courier-bold-r-normal--12-120-75-75-m-70-iso8859-1
Xdl*boldFont3:  -adobe-courier-bold-r-normal--14-140-75-75-m-90-iso8859-1
Xdl*boldFont4:  -adobe-courier-bold-r-normal--18-180-75-75-m-110-iso8859-1
Xdl*boldFont5:  -adobe-courier-bold-r-normal--24-240-75-75-m-150-iso8859-1
These lines will be included in, for example, the .Xdefaults file.

PROGRAM MODES

In addition to the standard interactive program mode, two other modes of running the program are available (though not yet developed). These are a terminal mode, again to be run interactively but without any windows display and just using any character based terminal. The third mode is intended for processing in a non-interactive batch or background mode.

When the program is executed, the mode may be selected by following the program name with one of the following flags: 

    -x or -X   X-windows interactive mode (the default)


    -t or -T   Terminal mode


    -b or -B   Batch/background mode

COMPILING AND LINKING ROTGEN

The source code is in rotgen.for and the include files are in the composite file rotgen.inc. This latter file may be split into its component files with the 'isplit' program which is available as part of the Daresbury Labiratory Laue Software suite. If your compiler does not support the include statements as used then they may be 'included' in the source code file using the 'fincl' utility supplied with the Laue suite. Apart from these include statements and the use of long variable & subroutine names, the code should be in standard Fortran 77. It should be noted that the XDL_VIEW routines are written in 'C' and need to be installed as described in their documentation to ensure that the appropriate Fortran/C interfacing is done.

Various sets of library routines are used by the program as follows:

  • rpf.for, rpf.inc (Reflection prediction functions)
  • kwd.for, kwd.inc (Keyword Data functions)
  • ksm.for, ksm.inc (Keyword Symmetry Module routines)
  • prl.c (Predicted reflection list routines)
  • unq.c (Unique reflection list routines)
The program also needs to be linked with the following libraries which should be in the directory pointed to by $CCP4_LIB 
       liblaue, libxdl_view, libccp4
and also to the Xt and X11 libraries.