xray/cns/cns_solve_env.sh

#!/bin/bash
export CNS_SOLVE=/Appl/Linux/cns_solve_1.3
 
# get the machine architecture
if [ -d $CNS_SOLVE ]; then
 if [ ! $CNS_ARCH ]; then
   export CNS_ARCH=`$CNS_SOLVE/bin/getarch`
 fi
else
 export CNS_ARCH='unknown'
fi
 
# system variables for OpenMP
ulimit -s unlimited
# KMP_STACKSIZE is specific for Intel ifort, icc:
#setenv KMP_STACKSIZE 256m
# OMP_STACKSIZE is used by all compilers:
export OMP_STACKSIZE=256m
# 使用するthreadsの数を制限するなら下記を有効にする。
#setenv OMP_NUM_THREADS 4
 
# ==========================================================================
#
# general environmental variables
export CNS_LIB=$CNS_SOLVE/libraries
export CNS_MODULE=$CNS_SOLVE/modules
export CNS_TOPPAR=$CNS_LIB/toppar
export CNS_CONFDB=$CNS_LIB/confdb
export CNS_XTALLIB=$CNS_LIB/xtal
export CNS_NMRLIB=$CNS_LIB/nmr
export CNS_XRAYLIB=$CNS_LIB/xray
export CNS_XTALMODULE=$CNS_MODULE/xtal
export CNS_NMRMODULE=$CNS_MODULE/nmr
export CNS_HELPLIB=$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=$CNS_SOLVE/bin/cns_edit
fi
alias run_tutorial='csh -f tutorial.csh'
alias cns_import_cif=$CNS_SOLVE/bin/cns_import_cif
#
# 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
 
# ==========================================================================
#
export CNS_INST=$CNS_SOLVE/$CNS_ARCH
export CNS_SOURCE=$CNS_INST/source
 
export PATH=$CNS_SOLVE/$CNS_ARCH/bin:$CNS_SOLVE/$CNS_ARCH/utils:$PATH