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apt-isosurface

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Actualizado24 de junio de 2026 a las 13:55

Voxelise atom probe data, compute a concentration field, and render a 3D isosurface at a chosen at.% threshold (e.g. for interfaces, precipitates, or grain boundaries). Use when the user wants an isoconcentration surface or isosurface from their APT data.

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Fuente

peterfelfer

peterfelfer/Atom-Probe-Toolbox

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SKILL.md

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name	apt-isosurface
description	Voxelise atom probe data, compute a concentration field, and render a 3D isosurface at a chosen at.% threshold (e.g. for interfaces, precipitates, or grain boundaries). Use when the user wants an isoconcentration surface or isosurface from their APT data.
argument-hint	[isovalue]

Voxelise the reconstruction, compute the concentration of one or more species per voxel, and draw an isosurface at a chosen at.% level. Use the MATLAB MCP server.

Prerequisites

The MATLAB workspace must contain:

pos — loaded atom probe data with ions allocated (has ion column, from /apt-composition)
colorScheme — color scheme (from /apt-setup)

If ions have not been allocated yet, tell the user to run /apt-composition first.

Steps

1. Create grid vectors

Build a 3D binning grid from the atom coordinates. bin is the voxel size in nm and may be isotropic [2 2 2] or anisotropic [1 2 2]. Mode is always 'distance' for 3D voxelisation:

dist = [pos.x pos.y pos.z];
bin  = [2 2 2];            % voxel size in nm (1 = fine detail, 2 = general, 3 = fast overview)
mode = 'distance';
[binCenters, binEdges] = binVectorsFromDistance(dist, bin, mode);

2. Voxelise and compute concentration

Voxelise all atoms, then voxelise only the species of interest, and take the ratio to get the per-voxel concentration:

gridVec = binCenters;
vox     = posToVoxel(pos, gridVec);            % counts of all species per voxel
species = {'Al', 'Ti'};                        % species defining the isosurface; ask the user
voxIon  = posToVoxel(pos, gridVec, species);   % counts of selected species per voxel
conc    = voxIon ./ vox;                        % concentration field (fraction, 0..1)

Ask the user which species the isosurface should be built on. conc is a fraction; an isovalue of 8 below means 8 at.%.

3. Create and render the isosurface

isovalue = 8;   % at.% threshold (typical 1-40 depending on the system)
fv = isosurface(gridVec{2}, gridVec{1}, gridVec{3}, conc, isovalue);
RGB = [1 1 0];  % face color
p = patch(fv, 'FaceColor', RGB); axis equal; rotate3d on;
axisSpatialAptify;   % switch to the standard APT viewing orientation

Use $ARGUMENTS for the isovalue if the user gave one; otherwise start at 8 and suggest trying several values to best capture the feature.

Critical axis-ordering note: MATLAB's isosurface treats the first array dimension as Y and the second as X, so the grid vectors are passed as gridVec{2}, gridVec{1}, gridVec{3} (X and Y swapped). Do not "fix" this to {1},{2},{3} — if the surface looks mirrored or rotated, this swap is what keeps it aligned with the data.

If conc is single precision and isosurface complains, cast to double: conc = double(conc);.

4. (Optional) Interactive isovalue tuning

Live scripts cannot drive the app, so tell the user to paste this into the MATLAB command window themselves (manual GUI step — do not automate). It opens a slider to sweep the isovalue live, recolor patches, and split/export patches to the workspace:

species    = {'Cr'};                   % numerator species
speciesAll = {'Al','Ni','Co','Cr'};    % denominator species (must include numerator); {} = use raw counts
bin        = 2;                        % voxel size in nm
isosurfaceWidget(pos, species, speciesAll, bin, colorScheme, ax);

5. (Optional) Overlay ions with the isosurface

Plot ions first, then add the isosurface patch into the same axes:

species = {'C'};
sample  = 1;     % fraction (<1) or absolute number (>1) of atoms to plot
size    = 1;     % marker size
pPlot = scatterPlotPosData(pos, species, sample, colorScheme, size, axes(figure()));
ax = pPlot.Parent;
patch(ax, fv, 'DisplayName', 'Isosurface');

Or add ions into an existing isosurface plot: ax = gca; scatterPlotPosData(pos, {'Mo','B'}, sample, colorScheme, size, ax);

6. (Optional) Export / import the surface

Export to OBJ (e.g. for Blender):

patchToObj(fv, 'grain boundary', 'fileName.obj');

Re-import an edited OBJ (call with no argument to pick a file via dialog):

[obj, gr] = objToPatch('isosurface.obj');

Report

Tell the user:

The voxel size, species, and isovalue used.
That fv (faces/vertices) and conc (concentration field) are in the workspace.
Suggest trying other isovalues, and the isosurfaceWidget for interactive tuning.

Suggested follow-ups: /apt-proxigram (proxigram across this isosurface) or exporting via patchToObj for external rendering.

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dist = [pos.x pos.y pos.z]; bin = [2 2 2]; % voxel size in nm (1 = fine detail, 2 = general, 3 = fast overview) mode = 'distance'; [binCenters, binEdges] = binVectorsFromDistance(dist, bin, mode);

gridVec = binCenters; vox = posToVoxel(pos, gridVec); % counts of all species per voxel species = {'Al', 'Ti'}; % species defining the isosurface; ask the user voxIon = posToVoxel(pos, gridVec, species); % counts of selected species per voxel conc = voxIon ./ vox; % concentration field (fraction, 0..1)

isovalue = 8; % at.% threshold (typical 1-40 depending on the system) fv = isosurface(gridVec{2}, gridVec{1}, gridVec{3}, conc, isovalue); RGB = [1 1 0]; % face color p = patch(fv, 'FaceColor', RGB); axis equal; rotate3d on; axisSpatialAptify; % switch to the standard APT viewing orientation

species = {'Cr'}; % numerator species speciesAll = {'Al','Ni','Co','Cr'}; % denominator species (must include numerator); {} = use raw counts bin = 2; % voxel size in nm isosurfaceWidget(pos, species, speciesAll, bin, colorScheme, ax);

species = {'C'}; sample = 1; % fraction (<1) or absolute number (>1) of atoms to plot size = 1; % marker size pPlot = scatterPlotPosData(pos, species, sample, colorScheme, size, axes(figure())); ax = pPlot.Parent; patch(ax, fv, 'DisplayName', 'Isosurface');