Electron density calculator for the 3Dcubic lattices (Q221, Q225, Q229)
This Javascript calculates the 3D electron density distribution rho(r) of three cubic lattices from diffraction data. Enter the number of peaks (note: the hklreflections are listed for 221/225/229) and the value of the cubic lattice spacing (a=b=c or length of the unit cell). Enter the peak intensities I(q) or peak amplitudes F(q) and their signs of the scattering amplitudes (+ or ). Select the space group and the corrections already applied to the input data: 'none' means no corrections, LC means Lorentz correction (multiplied by q*q) and MC means multiplicity correction (divided by the multiplicities) have already been applied. F(q) have to be entered both LC and MC corrected. Optionally also I(0) or F(0) as a constant offset can be entered. Enter the value for rz (zposition of the first layer) and the width to the next zlayer and the number of unit cells (n x n). 5 equidistant slices of the electron density in the zdirection (parallel to the rxry plane) will be calculated (5 stacked 3Dplots). Note: rz = 0 means the 1/0/0 = 0/1/0 = 0/0/1 hklplane and rz = a/2 means the slice pararallel to the 1/0/0 plane through the center of the unit cell. Also the 2D heatmap plots for the 5 edensity slices at rz are displayed. For 2*Nr points the electron density rho(r)  multiplied by a factor f (if f = 0 then the electron density is divided by the volume of the unit cell)  for 5 layers in the z direction for n x n unit cells will be calculated. If the calculation takes too long (on a slow computer) decrease Nr. The colorscaling for the edensity data can be adjusted by entering the zmin and zmax levels (applies to all 5 slices). In case zmax <= zmin an autoscaling for each of the 5 slices is done. The values are listed/plotted in rho(r) vs rx, ry, rz in arbitrary units and can be copied and pasted from the window into any textfile for further processing and graphical displaying.
Input
rho (rx, ry) at rz
peaks:
8
7
6
5
4
3
2
1
a=b=c:
Nr:
units n x n:
I(000)
+

I(100/111/110)
+

I(110/200/200)
+

I(111/220/211)
+

I(200/311/220)
+

I(210/222/310)
+

I(211/400/222)
+

I(220/331/321)
+

I(221/420/400)
+

z:
width:
space group:
221
225
229
data / correction:
I(q) / none
I(q) / LC
I(q) / LC+MC
F(q) / LC+MC
colorscale:
Jet
Hot
Rainbow
Earth
Electric
Viridis
Cividis
Portland
Blackbody
Picnic
RdBu
YlGnBu
YlOrRd
Bluered
Greys
Blues
Reds
Greens
colorscale/background:
normal/white
reverse/white
normal/black
reverse/black
2Dplot:
heatmap
heatmapGL
heatmapsmooth
contour
contour+heatmap
contourlines
scaling f:
zmin:
zmax:
Author:
M.Kriechbaum
, TUGraz (2018), email:
manfred.kriechbaum@tugraz.at