How to tabulate charge densities over 3D rectangular grid points

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Anthony Owusu-Mensah
编辑： Anthony Owusu-Mensah 2020-2-27
I would want to tabulate some charge densities over a 3d rectangular grid.
I created the attached file from reading multiple files and extracting their columns
of interest. I use the script below to read the attached text file
Path = 'Input correct path';
filename = 'Input correct filename'
format='%5s%5s%5s%5.0f%8.3f%8.3f%8.3f%8.4f%8.4f%8.4f%[^\n\r]';
nAtoms = 52719;
fileID=fopen([path '/' filename]);
AllTraj=textscan...
(fileID, format, nAtoms, 'Delimiter', '', 'WhiteSpace', '', 'EmptyValue' ,NaN,'HeaderLines', readstartrow, 'ReturnOnError', false);
fclose(fileID);
AllPositionsx = AllTraj{:,5}; % x
AllPositionsy = AllTraj{:,6}; % y
AllPositionsz = AllTraj{:,7}; % z
Charge = AllTraj{:,8}; % charge
The first 3 columns of (PostionPlusCharge) are the x,y,z postions respectively and the last column is the charge
I would want to tabulate the charges over a 3d rectangular grid based on x,y and z postions.
for instance for the first row x = 1.4810, y = 1.4760 and z= 7.7810. The corresponding charge is -0.6.
I want to do say, matrix(x,y,z) = -0.6.
I tried using
for k = 1:length(x)
matrix(x(k),y(k),z(k)) = charge(k);
end
But the challenge is that, x,y and z are not integers.
  2 个评论
Anthony Owusu-Mensah
Anthony Owusu-Mensah 2020-2-26
编辑：Anthony Owusu-Mensah 2020-2-26
I read the documentation. Seem not to be working for me. I used griddata and the resultant matrix has all NaN values

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采纳的回答

darova
darova 2020-2-26
Here is what i did
See attached script
  1 个评论
Anthony Owusu-Mensah
Anthony Owusu-Mensah 2020-2-27
编辑：Anthony Owusu-Mensah 2020-2-27
Thanks Darova. Your solution has been an eye opener. I would extend it to all values of x, y and z. What was so informing is the use of the scatter3 to plot the scattered data.

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