Version1/PlotlyInteractive.psm1

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#Plot file content.
$FileInput=@"
#====No Edit Below Except Last Few Lines of Legend and File Paths in np.loadtxt('Path/To/File')=====
#====================Loading Packages==============================
import numpy as np
import copy
import plotly.graph_objects as go
#====================Loading Files===================================
data=np.loadtxt('./Projection.txt')
KE=np.loadtxt('./Bands.txt')
K=KE[:,3]; E=KE[:,4:]-E_Fermi; #Seperate KPOINTS and Eigenvalues in memory
yh=max(E_Limit);yl=min(E_Limit);
#Lets check if axis break exists
try:
    JoinPathAt
except NameError:
    JoinPathAt = []
if(JoinPathAt):
    for pt in JoinPathAt:
        K[pt:]=K[pt:]-K[pt]+K[pt-1]
#============Calculation of ION(s)-Contribution=======
#Get (R,G.B) values from projection and Normlalize in plot range
maxEnergy=np.min(E,axis=0); minEnergy=np.max(E,axis=0); #Gets bands in visible energy limits.
max_E=np.max(np.where(maxEnergy <=yh)); min_E=np.min(np.where(minEnergy >=yl))
 
r_data=np.reshape(data,(-1,NKPTS,NBANDS,nField_Projection))
s_data=np.take(r_data[:,:,min_E:max_E+1,:],ProIndices[0],axis=0).sum(axis=0)
red=np.take(s_data,ProIndices[1],axis=2).sum(axis=2)
green=np.take(s_data,ProIndices[2],axis=2).sum(axis=2)
blue=np.take(s_data,ProIndices[3],axis=2).sum(axis=2)
max_con=max(max(map(max,red[:,:])),max(map(max,green[:,:])),max(map(max,blue[:,:])))
red=red[:,:]/max_con;green=green[:,:]/max_con;blue=blue[:,:]/max_con #Values are ready in E_Limit
E=E[:,min_E:max_E+1]; #Updated energy in E_limit
#===============Make Collections======================
text_plotly=[[str(ProLabels[1:])+'<<'+'RGB'+str((int(100*red[i,j]),int(100*green[i,j]),int(100*blue[i,j]))) for i in range(NKPTS)] for j in range (np.shape(E)[1])];
rgb_plotly=[['rgb'+str((int(255*red[i,j]),int(255*green[i,j]),int(255*blue[i,j]))) for i in range(NKPTS)] for j in range (np.shape(E)[1])];
lw_plotly=[[np.round(1+30*(red[i,j]+green[i,j]+blue[i,j])/3,4) for i in range(NKPTS)] for j in range (np.shape(E)[1])]; # 1 as residual width
tick_plotly=[K[tickIndices[i]] for i in range(len(tickIndices))]; tlab_plotly=ticklabels;
#=================Plotting============================
fig = go.Figure()
for i in range(np.shape(E)[1]):
    fig.add_trace(go.Scatter(x=K,y=E[:,i],mode='lines', line=dict(color='rgb(20,24,222)',width=1.2),name='Band '+str(i+1)))
for i in range(np.shape(E)[1]):
    fig.add_trace(go.Scatter(x=K,y=E[:,i],mode='markers+lines', visible=False,hovertext=text_plotly[:][i],
                marker=dict(size=lw_plotly[:][i], color=rgb_plotly[:][i]) ,
                line=dict(color='rgba(100,100,20,0)',width=0.1),name='Band '+str(i+1)))
#Draw lines at breakpoints
if(JoinPathAt):
    for pt in JoinPathAt:
        fig.add_trace(go.Scatter(x=[K[pt],K[pt]],y=[yl,yh],mode='lines',line=dict(color='rgb(0,0,0)',width=2),showlegend=False))
        fig.add_trace(go.Scatter(x=[K[pt],K[pt]],y=[yl,yh],mode='lines',line=dict(color='rgb(222,222,222)',width=1.2),showlegend=False))
#====Title Name======
if(ProIndices[0][-1]< ElemIndex[-1]):
    title=SYSTEM+'['+ProLabels[0]+': '+str(ProIndices[0][0]+1)+'-'+str(ProIndices[0][-1]+1)+']'
if(ProIndices[0][-1]== 0):
    title=SYSTEM+'['+ProLabels[0]+': '+str(ProIndices[0][0]+1)+']'
if(np.shape(ProIndices[0])[0]==1):
    title=SYSTEM+'['+ProLabels[0]+': '+str(ProIndices[0][0]+1)+']'
if(ProIndices[0][-1]+1== ElemIndex[-1]):
    title=SYSTEM+'[All Sites]'
fig.update_layout(title=title,autosize=False, width=400,height=320,
            margin=go.layout.Margin(l=60,r=50,b=40,t=90,pad=0),paper_bgcolor="whitesmoke",
            yaxis=go.layout.YAxis(title_text='E-E<sub>F</sub>',range=[yl,yh]),
            xaxis=go.layout.XAxis(ticktext=ticklabels, tickvals=tick_plotly,
            tickmode="array",range=[K[0],K[-1]]),font=dict(family="stix, serif",size=14))
#========Update Buttons==============
simple,projected=[],[];
for j in range(2*np.shape(E)[1]):
    if(j>=np.shape(E)[1]):
        simple.append(False)
        projected.append(True)
    if(j<np.shape(E)[1]):
        simple.append(True)
        projected.append(False)
if(JoinPathAt):
    for pt in JoinPathAt:
        projected.append(True);projected.append(True) #Double append for double lines
        simple.append(True);simple.append(True)
fig.update_layout(updatemenus=[go.layout.Updatemenu(
            type="buttons",direction="right", active=0,x=1,y=1.2,
            buttons=list([
                dict(label="Simple", method="update", args=[{"visible": simple}]),
                dict(label="Projected", method="update", args=[{"visible": projected}])
            ]),) ])
fig.update_xaxes(showgrid=True, zeroline=False,showline=True, linewidth=0.1, linecolor='gray', mirror=True)
fig.update_yaxes(showgrid=False, zeroline=True,showline=True, linewidth=0.1, linecolor='gray', mirror=True)
fig.write_html("Interactive.html")
"@

Function Get-InteractivePlot{ #Plots of different types
[CmdletBinding()]
Param([hashtable]$PlotlyHashTable)  #Get Hashtable from function Get-PlotArguments
Write-Host "Use Pivotpy in Python for full functionality!" -ForegroundColor Yellow
#making a plot file in order
Write-Host "Try 'New-Figure -iRGB -*'" -ForegroundColor Green
$variablesList=$PlotlyHashTable.GetEnumerator()| 
    Sort-Object -Descending|
    ForEach-Object{"{0,-12} = {1};" -f $_.key,$_.value}|Out-String
$consoleInput=@"
$variablesList
"@

if(-not $(Test-Path ./Bands.txt)){
    Write-Host "Generating Files using 'Export-VaspRun'..." -ForegroundColor Green
    Export-VaspRun}
if($(Test-Path ./Bands.txt)){
    Write-Host "Files generated. Plotting..." -ForegroundColor Yellow
$pythonFileContent=@"
#=================Input Variables=====================
$($consoleInput)
$(Get-Content ./SysInfo.py -Raw)
$($FileInput)
"@

$pythonFileContent|Set-Content ./Interactive.py
python ./Interactive.py #strat plotting
Invoke-Expression ./Interactive.html
}
}

Export-ModuleMember -Function "Get-PlotlyHashTable"
Export-ModuleMember -Function "Get-InteractivePlot"