Installation, Notes and Late Information.

The software has been compiled under IRIX 5.2 on the 4000 family of processors. It takes up about 20MBytes of disk space. It runs on IRIX 5.3 and 6.1 (R8000) without problems so far.

Single user set-up

· Make the following directories:

~/xed, ~/data, ~/pic, ~/noise, ~/amino and ~/fff. (e.g. /usr/people/jim/xed, /usr/people/jim/data, etc.).

· Enter the following lines into your ~/.login file (replace jim with your userid).

setenv COSMIC /usr/people/jim/xed

setenv COSMIC_FILES /usr/people/jim/data

setenv COSMIC_NOISE /usr/people/jim/noise

setenv COSMIC_PICS /usr/people/jim/pics

setenv COSMIC_FFF /usr/people/jim/fff

alias xed '$COSMIC/xed'

alias xedsort '$COSMIC/xedsort'

In ~/xed directory, copy the software from the tape (tar -xv).

If you have the source code, run 'makexed' in the ~/xed directory.

For pretty icons, copy xed.icon and xedsort.icon to /usr/lib/images. You must be 'su' to do this

The source code is written in FORTRAN with several C and C++ additions. Some SG-specific utilities are also included as well as some .exe files from other sources. The main software subroutines are held in a number of readable 'libraries'. Xedlibgen.f holds general molecule manipulations routines. xedlibmin.f holds all the minimiser software, xedlibcom holds large routines for least squares, charges, chirality etc.. Xedlibgrf.f holds graphical calls and specific GL libraries, as does xedlibgtf.f. The xedlibgtf.f library contains SGI GL-specific calls and multi-molecule manipulations. Xedlibutl.f holds utility software and i/o routines and xedlibunx.f is a small library with UNIX-specific calls.