36 lines
978 B
Bash
Executable File
36 lines
978 B
Bash
Executable File
#!/bin/bash
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get_ini_value() {
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local file=$1
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local section=$2
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local key=$3
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awk -F '=' -v section="$section" -v key="$key" '
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$0 ~ "\\[" section "\\]" { in_section = 1; next }
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in_section && $1 ~ "^" key"[[:space:]]*$" {
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gsub(/[[:space:]]+/, "", $2)
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print $2
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exit
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}
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$0 ~ /^\[/ { in_section = 0 }
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' "$file"
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}
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simdir="00_em"
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rm -r "$simdir" 2>/dev/null
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mkdir "$simdir"
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cp topology.top "$simdir/"
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"$(dirname $0)/replace_params.sh" params.ini topology.top --output "$simdir/topology.top"
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"$(dirname $0)/replace_params.sh" params_emin.ini mdp_parameters.mdp --output "$simdir/mdp_parameters.mdp"
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"$(dirname $0)/replace_params.sh" params.ini "$simdir/mdp_parameters.mdp" --output "$simdir/mdp_parameters.mdp"
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cp "$(dirname $0)/run.sh" "$simdir/"
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cp "$(dirname $0)/templates/gro_$(get_ini_value params.ini params model).gro" "$simdir/gro_start.gro"
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echo "emstep = 0.001" >> $simdir/mdp_parameters.mdp
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