#!/bin/csh -f # # This file sets up the appropriate environmental variables and paths # for CNSsolve. In the case of the same machines with different versions # of the OS, backward compatibility is assumed - ie. a later version will # be setup for a previous version of the OS if nothing else is available. # # written by: Paul Adams # # copyright Yale University # # ========================================================================== # # >>>>>> Important: define the location of the CNSsolve directory <<<<<< # # CHANGE THE NEXT LINE TO POINT TO THE LOCATION OF THE CNSsolve DIRECTORY setenv CNS_SOLVE '/home/abonvin/eNMR/software/cns/1.2-para' # # ========================================================================== # # full expansion of the CNS_SOLVE variable prior to use. # setenv CNS_SOLVE $CNS_SOLVE # # ========================================================================== # # set the number of threads for SGI multiprocessors # if this causes a problem on other systems it can be commented out # setenv MP_SET_NUMTHREADS 1 # # ========================================================================== # # get the machine architecture # if ( -d $CNS_SOLVE ) then if ( ! $?CNS_ARCH ) setenv CNS_ARCH `$CNS_SOLVE/bin/getarch` else setenv CNS_ARCH 'unknown' endif # # ========================================================================== # # general environmental variables # setenv CNS_LIB $CNS_SOLVE/libraries setenv CNS_MODULE $CNS_SOLVE/modules setenv CNS_TOPPAR $CNS_LIB/toppar setenv CNS_CONFDB $CNS_LIB/confdb setenv CNS_XTALLIB $CNS_LIB/xtal setenv CNS_NMRLIB $CNS_LIB/nmr setenv CNS_XRAYLIB $CNS_LIB/xray setenv CNS_XTALMODULE $CNS_MODULE/xtal setenv CNS_NMRMODULE $CNS_MODULE/nmr setenv CNS_HELPLIB $CNS_SOLVE/helplib # # general user aliases # alias cns_web $CNS_SOLVE/bin/cns_web alias cns_header $CNS_SOLVE/bin/cns_header alias cns_info 'cat $CNS_SOLVE/bin/cns_info' alias cns_transfer $CNS_SOLVE/bin/cns_transfer if ( -x $CNS_SOLVE/bin/cns_edit_local ) then alias cns_edit $CNS_SOLVE/bin/cns_edit_local else alias cns_edit $CNS_SOLVE/bin/cns_edit endif alias run_tutorial 'csh -f tutorial.csh' # # g77 compilation and use # alias g77on "setenv CNS_G77; source $CNS_SOLVE/cns_solve_env" alias g77off "unsetenv CNS_G77; source $CNS_SOLVE/cns_solve_env" # # developer aliases # alias run_tests $CNS_SOLVE/bin/run_tests alias run_diffs $CNS_SOLVE/bin/run_diffs alias maketar $CNS_SOLVE/bin/maketar alias create_patch $CNS_SOLVE/bin/create_patch # # ========================================================================== # # re-alias make on Linux (stops directory printing) # if ( $CNS_ARCH =~ *linux* ) then alias make 'make --no-print-directory' endif # # to do expansions - unset noglob just in case user has it otherwise # unset noglob # # try to set up appropriate path # # first strip off any trailing information (eg. _g77) # setenv CNS_ARCH `echo ${CNS_ARCH} | sed -e 's/_g77//g'` # set cns_vendor=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $1}'` set cns_cpu=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $2}'` set cns_os=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $3}'` set cns_major=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $4}'` set cns_minor=`echo $cns_major | sed -e 's/\./ /g'` # # if we are looking for a specific type of setup then limit search # if ( ! $?CNS_G77 ) then set cns_dirs=`/bin/ls -d $CNS_SOLVE/$cns_vendor-* | & awk '{if (($2 != "No") && ($3 != "No"))print}' | awk 'BEGIN{FS="/"}{print $NF}' | sort -t\- -n -r -k 3 -k 4` else setenv CNS_ARCH ${CNS_ARCH}_g77 set cns_dirs=`/bin/ls -d $CNS_SOLVE/$cns_vendor-*_g77 | & awk '{if (($2 != "No") && ($3 != "No"))print}' | awk 'BEGIN{FS="/"}{print $NF}' | sort -t\- -n -r -k 3 -k 4` endif # # first look for an exact match (with os version) # set cns_found=0 if ( $#cns_dirs > 0 ) then foreach cns_dir ( $cns_dirs ) set cns_tmp_major=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $4}'` if ( -d $CNS_SOLVE/$cns_dir/bin ) then if ( $cns_dir == ${cns_vendor}-${cns_cpu}-${cns_os}-${cns_major} || \ $cns_dir == ${cns_vendor}-${cns_cpu}-${cns_os}-${cns_major}_g77 ) then set cns_archenv=$cns_dir set cns_found=1 endif endif end # # now look for an exact match (without os version) # if ( ! $cns_found ) then foreach cns_dir ( $cns_dirs ) if ( -d $CNS_SOLVE/$cns_dir/bin ) then if ( $cns_dir == ${cns_vendor}-${cns_cpu}-${cns_os} || \ $cns_dir == ${cns_vendor}-${cns_cpu}-${cns_os}_g77 ) then set cns_archenv=$cns_dir set cns_found=1 endif endif end endif # # now look for a backwards compatible match (with os version major/minor) # if ( ! $cns_found ) then foreach cns_dir ( $cns_dirs ) if ( ! $cns_found ) then set cns_tmp_major=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $4}' | sed 's/_g77//g'` if ( -d $CNS_SOLVE/$cns_dir/bin ) then if ( $cns_dir =~ ${cns_vendor}-${cns_cpu}-${cns_os}-* ) then set osv_test=`echo $cns_major $cns_tmp_major | awk '{if ($1 > $2) print 1}'` if ( $osv_test ) then set cns_archenv=$cns_dir set cns_found=1 endif endif endif endif end endif # # now look for a wildcard match on cpu # if ( ! $cns_found ) then set cpu_cpu=`echo $cns_cpu | sed 's/[0-9]*\.*[0-9]*$//'` set cpu_ver=`echo $cns_cpu | sed 's/[A-Za-z]*//'` foreach cns_dir ( $cns_dirs ) if ( ! $cns_found ) then set cns_tmp_cpu=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $2}' | sed 's/[0-9]*\.*[0-9]*$//'` set cns_tmp_ver=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $2}' | sed 's/[A-Za-z]*//'` if ( -d $CNS_SOLVE/$cns_dir/bin ) then if ( $cns_dir =~ ${cns_vendor}-${cpu_cpu}*-${cns_os}-${cns_major} || \ $cns_dir =~ ${cns_vendor}-${cpu_cpu}*-${cns_os}-${cns_major}_g77 ) then set cpu_test=`echo $cpu_ver $cns_tmp_ver | awk '{if ($1 > $2) print 1}'` if ( $cpu_test ) then set cns_archenv=$cns_dir set cns_found=1 endif endif endif endif end endif endif # # if found set environment # if ( $cns_found ) then # # set installation and source directory # setenv CNS_INST $CNS_SOLVE/$cns_archenv setenv CNS_SOURCE $CNS_INST/source # # path for CNSsolve utility programs # if ( -d $CNS_SOLVE/$cns_archenv/utils ) then set path=(`$CNS_SOLVE/bin/modify_path $CNS_SOLVE/$cns_archenv/utils`) endif # # path for CNSsolve executable if installed # if ( -d $CNS_SOLVE/$cns_archenv/bin ) then set path=(`$CNS_SOLVE/bin/modify_path $CNS_SOLVE/$cns_archenv/bin`) endif endif # unset cns_vendor cns_cpu cns_os cns_major cns_minor cns_tmp_major cns_tmp_minor unset cns_dir cns_dirs cns_found cns_archenv cns_diff cns_count cns_same unset cpu_cpu cpu_ver cns_tmp_cpu cns_tmp_ver cpu_test osv_test #