LOCPOT.ps1
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$loc=Get-Location $filew = Join-Path -Path $loc -ChildPath "LOCPOT" $newstreamreader = New-Object System.IO.StreamReader($filew) $data=While($null -ne ($eachLine=$newstreamreader.ReadLine())){ $eachLine #Saves Readline into variable $data. } $nAtoms=[int]($data[6].Split(" ")|Where-Object {$_}|Measure-Object -sum).sum #Getting site coordinates $coords=$data[8..($nAtoms+7)] $z_coord=@();$x_coord=@();$y_coord=@(); Foreach($coord in $coords){ [array]$value=$coord.split()|Where-Object {$_} $z_coord+="{0:N2}" -f [float]($value[2]) $y_coord+="{0:N2}" -f [float]($value[1]) $x_coord+="{0:N2}" -f [float]($value[0]) } $layers=@" x_site: $(($x_coord|Select-Object -Unique|Sort-Object) -join ', ') y_site: $(($y_coord|Select-Object -Unique|Sort-Object) -join ', ') z_site: $(($z_coord|Select-Object -Unique|Sort-Object) -join ', ') "@ $layers|Set-Content ./LayersInfo.txt #Collecting potential data $NGx,$NGy,$NGz=$data[$nAtoms+9].Split()|Where-Object {$_} $ii=[int]$($nAtoms+10); #start index for potential $filew1 = Join-Path -Path $loc -ChildPath "newLOCPOT.txt" $writer = New-Object System.IO.StreamWriter $filew1; While($null -ne $data[$ii]){$writer.Write(("$($data[$ii].Trim()) "));$ii++} $writer.Close(); $System=$data[0].Trim(); $xDir=[float]($data[2].Split()|Where-Object {$_})[0]*[float]$data[1].Trim() $yDir=[float]($data[3].Split()|Where-Object {$_})[1]*[float]$data[1].Trim() $zDir=[float]($data[4].Split()|Where-Object {$_})[2]*[float]$data[1].Trim() $pyFile=@" import numpy as np data=np.loadtxt("newLOCPOT.txt").reshape($NGz,$NGy,$NGx) #Z-Direction dataZ_av=np.mean(np.mean(data,axis=1),axis=1) dataZ_min=np.min(np.min(data,axis=1),axis=1) dataZ_max=np.max(np.max(data,axis=1),axis=1) z=$zDir*np.linspace(0,1,$NGz) data_to_store=np.array([z,dataZ_av,dataZ_min,dataZ_max]).T np.savetxt('zDir_Pot.txt', data_to_store, header='#$($System+$nAtoms)_Z V_av V_min V_max',delimiter='\t',comments='') #X-Direction dataX_av=np.mean(np.mean(data,axis=0),axis=0) dataX_min=np.min(np.min(data,axis=0),axis=0) dataX_max=np.max(np.max(data,axis=0),axis=0) x=$xDir*np.linspace(0,1,$NGx) data_to_store=np.array([x,dataX_av,dataX_min,dataX_max]).T np.savetxt('xDir_Pot.txt', data_to_store, header='#$($System+$nAtoms)_X V_av V_min V_max',delimiter='\t',comments='') #Y-Direction dataY_av=np.mean(np.mean(data,axis=0),axis=1) dataY_min=np.min(np.min(data,axis=0),axis=1) dataY_max=np.max(np.max(data,axis=0),axis=1) y=$yDir*np.linspace(0,1,$NGy) data_to_store=np.array([y,dataY_av,dataY_min,dataY_max]).T np.savetxt('yDir_Pot.txt', data_to_store, header='#$($System+$nAtoms)_Y V_av V_min V_max',delimiter='\t',comments='') "@ $pyFile|Set-Content ./newLOCPOT.py python ./newLOCPOT.py Remove-Item ./newLOCPOT.txt Remove-Item ./newLOCPOT.py |