#!/bin/bash

# Usage: ./script.sh "growthSims/run_*" output.txt

# The first argument is the directory pattern (e.g., growthSims/run_*)
# The second is the output filename
OUTPUT_FILE=$2

if [[ -z "$1" || -z "$2" ]]; then
    echo "Usage: $0 \"pattern/run_*\" output_file"
    exit 1
fi

# Write the header
echo "Natoms Edelta" > "$OUTPUT_FILE"

# The shell expands the wildcard into a list of arguments
# We loop through those arguments directly
for dir in $1; do

    # Ensure we are looking at a directory
    if [[ -d "$dir" ]]; then
        echo "Processing $dir..."

        # Check if energy.out exists inside the directory
        # Using / to ensure pathing is correct
        FILE_PATH="${dir}/energy.out"
        
        if [[ -f "$FILE_PATH" ]]; then
            # 1. Extract Natoms from the folder name
            # This handles paths like 'growthSims/run_14' by taking the part after the last '_'
            DIR_NAME=${dir%/}
            NATOMS=${DIR_NAME##*_}
            
            # 2. Extract the smallest Edelta (column 6)
            MIN_EDELTA=$(grep -v '#' "$FILE_PATH" | awk '{print $6}' | sort -g | head -1)
            
            # 3. Append to output file
            if [[ -n "$MIN_EDELTA" ]]; then
                echo "$NATOMS $MIN_EDELTA" >> "$OUTPUT_FILE"
            fi
        else
            echo "Warning: $FILE_PATH not found, skipping..."
        fi
    fi
done

echo "Extraction complete. Results saved in $OUTPUT_FILE."