#! /usr/bin/pwsh
#####################################
# Script for running HullRad on a collection of PDB files on Windows
# Thanks to Lucas Shen for coding, 2022
#
# Edit the basename of the PDB files below, i.e. "1qd5*.pdb" to your basename
#####################################
$list1 = ls 1qd5*.pdb

New-item -Path . -Name "filenames.txt" -ItemType "file" -Force
New-item -Path . -Name "Rg.dat" -ItemType "file" -Force
New-item -Path . -Name "Dmax.dat" -ItemType "file" -Force
New-item -Path . -Name "Asphericity.dat" -ItemType "file" -Force
New-item -Path . -Name "s.dat" -ItemType "file" -Force

for ($i=0; $i -lt $list1.Length; $i++){
    Add-Content filenames.txt $list1[$i]
}
$list = Get-Content filenames.txt
for ($i=0; $i -lt $list.Length; $i++){
    $strs = $list[$i] -split "\",0,"SimpleMatch","IgnoreCase"
    $filename = $strs[-1]
    $filename
    python HullRadV8.1.py $filename | Out-File -Path HRout.txt
    $temp = (Get-Content HRout.txt | Select -First 11 | Select -Last 1).split() | where {$_}
    Add-Content Rg.dat $temp[2]
    $temp = (Get-Content HRout.txt | Select -First 12 | Select -Last 1).split() | where {$_}
    Add-Content Dmax.dat $temp[2]
    $temp = (Get-Content HRout.txt | Select -First 21 | Select -Last 1).split() | where {$_}
    Add-Content Asphericity.dat $temp[2]
    $temp = (Get-Content HRout.txt | Select -First 17 | Select -Last 1).split() | where {$_}
    Add-Content s.dat $temp[2]
}