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Diffstat (limited to 'sci-chemistry/cns/files/cns_solve_env_sh')
| -rw-r--r-- | sci-chemistry/cns/files/cns_solve_env_sh | 221 |
1 files changed, 0 insertions, 221 deletions
diff --git a/sci-chemistry/cns/files/cns_solve_env_sh b/sci-chemistry/cns/files/cns_solve_env_sh deleted file mode 100644 index 34e1a2b635cf..000000000000 --- a/sci-chemistry/cns/files/cns_solve_env_sh +++ /dev/null @@ -1,221 +0,0 @@ -#!/bin/sh -# -# 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 - - CNS_SOLVE=_CNSsolve_location_ - -# -# ========================================================================== -# -# full expansion of the CNS_SOLVE variable prior to use. -# -export CNS_SOLVE; 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 -# -export MP_SET_NUMTHREADS; MP_SET_NUMTHREADS=1 -# -# ========================================================================== -# -# get the machine architecture -# -if [ -d $CNS_SOLVE ]; then - if [ ! "$CNS_ARCH" ]; then - export CNS_ARCH; CNS_ARCH=`$CNS_SOLVE/bin/getarch` - fi -else - export CNS_ARCH; CNS_ARCH='unknown' -fi -# -# system variables (this is needed for openmp) -# -ulimit -s unlimited -# ========================================================================== -# -# general environmental variables -# -export CNS_LIB; CNS_LIB=$CNS_SOLVE/libraries -export CNS_MODULE; CNS_MODULE=$CNS_SOLVE/modules -export CNS_TOPPAR; CNS_TOPPAR=$CNS_LIB/toppar -export CNS_CONFDB; CNS_CONFDB=$CNS_LIB/confdb -export CNS_XTALLIB; CNS_XTALLIB=$CNS_LIB/xtal -export CNS_NMRLIB; CNS_NMRLIB=$CNS_LIB/nmr -export CNS_XRAYLIB; CNS_XRAYLIB=$CNS_LIB/xray -export CNS_XTALMODULE; CNS_XTALMODULE=$CNS_MODULE/xtal -export CNS_NMRMODULE; CNS_NMRMODULE=$CNS_MODULE/nmr -export CNS_HELPLIB; CNS_HELPLIB=$CNS_SOLVE/helplib -# -# general user aliases -# -cns_web () { $CNS_SOLVE/bin/cns_web; } -cns_header () { $CNS_SOLVE/bin/cns_header; } -cns_info () { cat $CNS_SOLVE/bin/cns_info; } -cns_transfer () { $CNS_SOLVE/bin/cns_transfer; } -if [ -x $CNS_SOLVE/bin/cns_edit_local ]; then - cns_edit () { $CNS_SOLVE/bin/cns_edit_local; } -else - cns_edit () { $CNS_SOLVE/bin/cns_edit; } -fi -run_tutorial () { "csh -f tutorial.csh"; } -# -# g77 compilation and use -# -g77on () { CNS_G77=ON; . $CNS_SOLVE/.cns_solve_env_sh; } -g77off () { unset CNS_G77; . $CNS_SOLVE/.cns_solve_env_sh; } -# -# developer aliases -# -run_tests () { $CNS_SOLVE/bin/run_tests; } -run_diffs () { $CNS_SOLVE/bin/run_diffs; } -maketar () { $CNS_SOLVE/bin/maketar; } -create_patch () { $CNS_SOLVE/bin/create_patch; } -# -# -# ========================================================================== -# -# to do expansions - unset noglob just in case user has it otherwise -# -set +f -# -# try to set up appropriate path -# -# first strip off any trailing information (eg. _g77) -# -CNS_ARCH=`echo ${CNS_ARCH} | sed -e 's/_g77//g'` -# -cns_vendor=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $1}'` -cns_cpu=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $2}'` -cns_os=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $3}'` -cns_major=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $4}'` -cns_minor=`echo $cns_major | sed -e 's/\./ /g'` -# -# if we are looking for a specific type of setup then limit search -# -cns_dirs="" -if [ ! "$CNS_G77" ]; then - if /bin/ls -d $CNS_SOLVE/$cns_vendor-* >/dev/null 2>&1 ; then - cns_dirs="`/bin/ls -d $CNS_SOLVE/$cns_vendor-* 2>&1 | awk 'BEGIN{FS="/"}{print $NF}' | sort -t\- -n -r -k 3 -k 4`" - fi -else - CNS_ARCH="${CNS_ARCH}_g77" - if /bin/ls -d $CNS_SOLVE/$cns_vendor-*_g77 >/dev/null 2>&1 ; then - cns_dirs="`/bin/ls -d $CNS_SOLVE/$cns_vendor-*_g77 2>&1 | awk 'BEGIN{FS="/"}{print $NF}' | sort -t\- -n -r -k 3 -k 4`" - fi -fi -# -# first look for an exact match (with os version) -# -# -cns_found=0 -if [ -n "$cns_dirs" ]; then - for cns_dir in $cns_dirs ; do - cns_tmp_major=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $4}'` - if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then - if [ $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}-${cns_major} -o \ - $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}-${cns_major}_g77 ]; then - cns_archenv=$cns_dir - cns_found=1 - fi - fi - done -# -# -# now look for an exact match (without os version) -# - if [ $cns_found -eq 0 ]; then - for cns_dir in $cns_dirs ; do - if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then - if [ $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os} -o \ - $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}_g77 ]; then - cns_archenv=$cns_dir - cns_found=1 - fi - fi - done - fi -# -# now look for a backwards compatible match (with os version major/minor) -# - if [ $cns_found -eq 0 ]; then - for cns_dir in $cns_dirs ; do - if [ $cns_found -eq 0 ]; then - cns_tmp_major=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $4}' | sed 's/_g77//g'` - if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then - if [ $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}-* ]; then - osv_test=`echo $cns_major $cns_tmp_major | awk '{if ($1 > $2) print 1}'` - if [ $osv_test -eq 1 ]; then - cns_archenv=$cns_dir - cns_found=1 - fi - fi - fi - fi - done - fi -# -# now look for a wildcard match on cpu -# - if [ $cns_found -eq 0 ]; then - cpu_cpu=`echo $cns_cpu | sed 's/[0-9]*\.*[0-9]*$//'` - cpu_ver=`echo $cns_cpu | sed 's/[A-Za-z]*//'` - for cns_dir in $cns_dirs ; do - if [ $cns_found -eq 0 ]; then - cns_tmp_cpu=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $2}' | sed 's/[0-9]*\.*[0-9]*$//'` - cns_tmp_ver=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $2}' | sed 's/[A-Za-z]*//'` - if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then - if [ $cns_dir = ${cns_vendor}-${cpu_cpu}*-${cns_os}-${cns_major} -o \ - $cns_dir = ${cns_vendor}-${cpu_cpu}*-${cns_os}-${cns_major}_g77 ]; then - cpu_test=`echo $cpu_ver $cns_tmp_ver | awk '{if ($1 > $2) print 1}'` - if [ $cpu_test -eq 1 ]; then - cns_archenv=$cns_dir - cns_found=1 - fi - fi - fi - fi - done - fi -fi -# -# if found set environment -# -if [ $cns_found -eq 1 ]; then - # - # set installation and source directory - # - export CNS_INST; CNS_INST=$CNS_SOLVE/$cns_archenv - export CNS_SOURCE; CNS_SOURCE=$CNS_INST/source - # - # path for CNSsolve utility programs - # - if [ -d $CNS_SOLVE/$cns_archenv/utils ]; then - export PATH; PATH=`$CNS_SOLVE/bin/modify_path -sh $CNS_SOLVE/$cns_archenv/utils` - fi - # - # path for CNSsolve executable if installed - # - if [ -d $CNS_SOLVE/$cns_archenv/bin ]; then - export PATH; PATH=`$CNS_SOLVE/bin/modify_path -sh $CNS_SOLVE/$cns_archenv/bin` - fi -fi -# -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 -# |