42 lines
1.1 KiB
Bash
Executable File
42 lines
1.1 KiB
Bash
Executable File
#!/bin/bash
|
|
|
|
get_ini_value() {
|
|
local file=$1
|
|
local section=$2
|
|
local key=$3
|
|
|
|
awk -F '=' -v section="$section" -v key="$key" '
|
|
$0 ~ "\\[" section "\\]" { in_section = 1; next }
|
|
in_section && $1 ~ "^" key"[[:space:]]*$" {
|
|
gsub(/[[:space:]]+/, "", $2)
|
|
print $2
|
|
exit
|
|
}
|
|
$0 ~ /^\[/ { in_section = 0 }
|
|
' "$file"
|
|
}
|
|
|
|
simdir="01_an1"
|
|
|
|
|
|
rm -r "$simdir" 2>/dev/null
|
|
mkdir "$simdir"
|
|
|
|
cp topology.top "$simdir/"
|
|
../replace_params.sh params.ini topology.top --output "$simdir/topology.top"
|
|
../replace_params.sh params_an1.ini mdp_parameters.mdp --output "$simdir/mdp_parameters.mdp"
|
|
../replace_params.sh params.ini "$simdir/mdp_parameters.mdp" --output "$simdir/mdp_parameters.mdp"
|
|
cp ../run.sh "$simdir/"
|
|
cp "00_em/out/out.gro" "$simdir/gro_start.gro"
|
|
|
|
|
|
annealing=$(../generate_annealing.py -d 50 -l 50 -u 1000 -s 100 -e 2000)
|
|
|
|
annealing=$(../generate_annealing.py -d 30 -l 400 -u 950 -s 50 -e 2000)
|
|
|
|
echo "" >> "$simdir/mdp_parameters.mdp"
|
|
echo "annealing = single" >> "$simdir/mdp_parameters.mdp"
|
|
echo "$annealing" >> "$simdir/mdp_parameters.mdp"
|
|
|
|
|