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" |