1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
|
# sh/bash/zsh configuration file for Gromacs
# First we remove old gromacs stuff from the paths
# by selecting everything else.
# This is not 100% necessary, but very useful when we
# repeatedly switch between gmx versions in a shell.
#we make use of IFS, which needs shwordsplit in zsh
test -n "${ZSH_VERSION+set}" && setopt shwordsplit
old_IFS="$IFS"
IFS=":"
replace_in_path() {
# Parse PATH-like variable $1, and return a copy of it with any instances of $3 removed and $2 added to the beginning.
# If $3 is empty, do not remove anything.
local tmppath oldpath to_remove to_add old_shell_opts
oldpath="$1"
to_add="$2"
to_remove="$3"
if test -z "${oldpath}"; then
echo "${to_add}"
else
if test "${oldpath}" = ":"; then
echo "${to_add}:"
else
tmppath="${to_add}"
old_shell_opts="$-"
set -o noglob
set -- ${oldpath}"" # Will put tokens to $@, including empty ones
# If did not have noglob ("f") enabled before, disable it back
if test -n "${old_shell_opts##*f*}"; then
set +o noglob
fi
for i in "$@"; do
if test \( -z "${to_remove}" \) -o \( "$i" != "${to_remove}" \); then
tmppath="${tmppath}:${i}"
fi
done
echo "${tmppath}"
fi
fi
}
# Keep current values to remove later
OLD_GMXLDLIB="$GMXLDLIB"
OLD_GMXBIN="$GMXBIN"
OLD_GMXMAN="$GMXMAN"
##########################################################
# This is the real configuration part. We save the Gromacs
# things in separate vars, so we can remove them later.
# If you move gromacs, change the first line.
##########################################################
GMXPREFIX=@CMAKE_INSTALL_PREFIX@
GMXBIN=${GMXPREFIX}/@CMAKE_INSTALL_BINDIR@
GMXLDLIB=${GMXPREFIX}/@CMAKE_INSTALL_LIBDIR@
GMXMAN=${GMXPREFIX}/@CMAKE_INSTALL_MANDIR@
GMXDATA=${GMXPREFIX}/@GMX_INSTALL_GMXDATADIR@
GMXTOOLCHAINDIR=${GMXPREFIX}/@GMX_INSTALL_CMAKEDIR@
GROMACS_DIR=${GMXPREFIX}
@LD_LIBRARY_PATH@=$(replace_in_path "${@LD_LIBRARY_PATH@}" "${GMXLDLIB}" "${OLD_GMXLDLIB}")
PKG_CONFIG_PATH=$(replace_in_path "${PKG_CONFIG_PATH}" "${GMXLDLIB}/pkgconfig" "${OLD_GMXLDLIB}/pkgconfig")
PATH=$(replace_in_path "${PATH}" "${GMXBIN}" "${OLD_GMXBIN}")
# Ensure MANPATH always has a final :
if test -z "$MANPATH" ; then
MANPATH=":"
fi
MANPATH=$(replace_in_path "${MANPATH}" "${GMXMAN}" "${OLD_GMXMAN}")
# export should be separate, so /bin/sh understands it
export GMXBIN GMXLDLIB GMXMAN GMXDATA @LD_LIBRARY_PATH@ PATH MANPATH
export PKG_CONFIG_PATH GROMACS_DIR
IFS="$old_IFS"
unset old_IFS
# read bash completions if understand how to use them
# and this shell supports extended globbing
if test -n "${BASH_VERSION+set}" && (complete) > /dev/null 2>&1; then
if (shopt -s extglob) > /dev/null 2>&1; then
shopt -s extglob
if [ -f $GMXBIN/gmx-completion.bash ]; then
source $GMXBIN/gmx-completion.bash
for cfile in $GMXBIN/gmx-completion-*.bash ; do
source $cfile
done
fi
fi
elif test -n "${ZSH_VERSION+set}" > /dev/null 2>&1 ; then
autoload compinit bashcompinit
if (compinit) > /dev/null 2>&1; then
compinit
fi
if (bashcompinit) > /dev/null 2>&1; then
bashcompinit
if [ -f $GMXBIN/gmx-completion.bash ]; then
source $GMXBIN/gmx-completion.bash
for cfile in $GMXBIN/gmx-completion-*.bash ; do
source $cfile
done
fi
fi
fi
|
