xray/cns160402

CNS†

いわずがなのCNS。

■インストール
事前に

# yum groupinstall "Development tools"

その後で

$ csh    *Cシェルでインストール
$ cd /Appl/Linux
$ gzip -cd ./src/cns_solve_1.3_all.tar.gz | tar xf -
$ cd ./cns_solve_1.3
$ vi ./cns_solve_env
     setenv CNS_SOLVE '/Appl/Linux/cns_solve_1.3'
$ tcsh    *tcshへ切り替え
$ source ./cns_solve_env
$ make install
$ source ./cns_solve_env  *再度読み込んで
$ make space              *余分なスペースを削除

■実行
bash系をお使いなら、cshにしてから環境情報を仕込み、それから実行します。
当然csh系なら環境情報を読み込む、そして実行となる。

$ csh
$ source /Appl/Linux/cns_solve_1.3/cns_solve_env
$ cns         *cns_webら

■csn_solve_envのbash版。一応作成したが当然無保証で。

#!/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
#
# Uncomment the following line and change as appropriate to set the number
# of processors (threads) to use.
###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

こんな感じで、

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