/usr/share/votca/scripts/inverse/postadd_convergence.sh is in votca-csg-scripts 1.2.4-1.
This file is owned by root:root, with mode 0o755.
The actual contents of the file can be viewed below.
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 | #! /bin/bash
#
# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
if [ "$1" = "--help" ]; then
cat <<EOF
${0##*/}, version %version%
postadd convergence script, calcs int of (\${name}.DIST.tgt-\${name}.DIST.new)**2
and saves it to \${name}.conv.
DIST is dist, but changed by onvergence.what option
usage: ${0##*/} infile outfile
EOF
exit 0
fi
[[ -z $1 || -z $2 ]] && die "${0##*/}: Missing arguments"
do_external postadd dummy "$1" "$2"
name=$(csg_get_interaction_property name)
max=$(csg_get_interaction_property max)
min=$(csg_get_interaction_property min)
step=$(csg_get_interaction_property step)
#these two are arrays
weights=( $(csg_get_interaction_property inverse.post_add_options.convergence.weight 1) )
what_to_do_list=( $(csg_get_interaction_property inverse.post_add_options.convergence.what "dist") )
[ ${#weights[@]} -ne ${#what_to_do_list[@]} ] && die "${0##*/}: number of weights does not match number of 'what' to calc convergence from"
tmp="$(critical mktemp ${name}.conv.XXX)"
#we allow multiple thing per interaction to be checked
for ((i=0;i<${#what_to_do_list[@]};i++)); do
dist=${what_to_do_list[$i]}
weight=${weights[$i]}
tmp1="$(critical mktemp ${name}.${dist}.tgt.XXX)"
tmp2="$(critical mktemp ${name}.${dist}.newcut.XXX)"
tmp3="$(critical mktemp ${name}.${dist}.new.XXX)"
tmp4="$(critical mktemp ${name}.${dist}.cmb.XXX)"
if [ ! -f "${name}.${dist}.tgt" ]; then
#if we need $name.dist.tgt we know how to create it
if [ "${dist}" = "dist" ]; then
do_external resample target
else
die "${0##*/}: file '${name}.${dist}.tgt' was not found, add the script to create this file to the postadd routine of interaction $name"
fi
fi
critical sed -e '/^#/d' -e 's/nan/0.0/g' ${name}.${dist}.tgt > $tmp1
critical csg_resample --in ${name}.${dist}.new --out $tmp2 --grid "$min:$step:$max"
critical sed -e '/^#/d' -e 's/nan/0.0/g' $tmp2 > $tmp3
[ $(sed -n '$=' $tmp1) -eq $(sed -n '$=' $tmp3) ] || \
die "${0##*/}: linenumber of ${name}.${dist}.tgt differs from ${name}.${dist}.new"
critical paste $tmp1 $tmp3 > $tmp4
critical awk '{if ($4!=$1){print "x column differs in line",NR;exit 1;}}' $tmp4
echo "Calc convergence for ${name} with weight $weight"
critical awk -v bin=$step -v w=$weight -v dist=$dist '{sum+=($5-$2)^2;}END{print dist,sqrt(sum*bin*w);}' $tmp4 >> $tmp
done
critical awk '{sum+=$2;}END{print sum;}' $tmp > ${name}.conv
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