Electron density calculator for 2Dhexagonal lattices
This Javascript calculates the 2D electron density distribution rho(r) of a hexagonal lattice from scattering data. Enter the value of the 2Dlattice spacing (d). Enter the peak intensities I(q) and the signs of the scattering amplitude F(q) of the first three order (1/0, 1/1, 2/0) reflections (+ or ). Select the type of 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. For 2*Nr points rho(r) from rmax = rx = ry to rmax = rx = ry will be calculated. If the calculation takes too long (on a slow computer) decrease Nr. For three reflections the electron density with the 4 sign combinations will be calculated: x/+/+, x/+/, x//+, x//, where x is the sign of the first order reflection. The values are listed/plotted in rho(r) vs rx, ry for all 4 combinations in arbitrary units and can be copied and pasted from the window into any textfile for further processing and graphical displaying. Each of the 4 plots are individually autoscaled if zmin=zmax, if zmax is set larger than zmin then all 4 plots are manually colorscaled to the same selected zmin and zmax values. Also the number of pixels (width = height) for the four 2D electron desnity maps can be selectest in the range 250 < np < 1000.
Input
rho (rx, ry)
d
Nr
r
_{max}
c(1)
+

c(2)
c(3)
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:
pixels:
Author:
M.Kriechbaum
, TUGraz (2018), email:
manfred.kriechbaum@tugraz.at