#!/bin/bash
# 用法: ./clean_vina_jobs.sh 12
N=${1:-12}

# 删除 vina_docking{1..N}_cpu_job_*.out
for i in $(seq 1 $N); do
    rm -f vina_docking${i}_cpu_job_*.out
done

# 删除 submit_vina{1..N}.sh
for i in $(seq 1 $N); do
    rm -f submit_vina${i}.sh
done

# 删除 ligand/pdbqt{1..N} 目录
for i in $(seq 1 $N); do
    rm -rf ligand/pdbqt${i}
done

# 删除 result/batch_docking{1..N}.log
for i in $(seq 1 $N); do
    rm -f result/batch_docking${i}.log
done

# 删除 result/poses{1..N} 目录
for i in $(seq 1 $N); do
    rm -rf result/poses${i}
done