tleap.py 文件源码

def make_run_all_script(wd):
    run_all = """#!/bin/bash

for i in *.pdb; do
    echo "Running ${i}..."
    seq=`echo ${i}  | cut -d. -f1`
    curr_dir=`pwd`

    cp ${i} temp.pdb

    tleap -f leaprc

    rm temp.pdb
    mv temp_mod.pdb xleap_modified/${seq}_xleap.pdb
    mv temp_mod.prmtop amber_minimized/${seq}.prmtop
    mv temp_mod.inpcrd amber_minimized/${seq}.inpcrd

done
"""
    my_file = op.join(wd, 'run_all.sh')
    with open(my_file, 'w') as f:
        f.write(run_all)
    os.chmod(my_file, 0o755)
    return my_file