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44,766 changes: 22,450 additions & 22,316 deletions manuscript/images/Figure4.svg
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54,858 changes: 54,858 additions & 0 deletions results/predictionsPureOnlyBoth/predictions_0_xy_with_xz.svg
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326 changes: 216 additions & 110 deletions src/performanceEvaluation/visualisePredictionsPureOnlyBoth.py

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30 changes: 25 additions & 5 deletions src/performanceEvaluation/visualiseTrainingData.py
Original file line number Diff line number Diff line change
Expand Up @@ -38,7 +38,7 @@
showScanRegion = False
showImageRegion = True
showLattice = True
showIndicator = True
showIndicator = False

simcolor = '#ed9d2c'
expcolor = '#de461c'
Expand Down Expand Up @@ -164,6 +164,10 @@ def rotate_xy_vector(vx, vy, k):
if showIndicator:
draw_3d_axis_indicator(ax1, anchor=(0.86, 0.12), length=40, rotate_k=XY_VIEW_ROTATE_K)

# Keep P0/P1 as internal normalized y positions for AFM/cross-section annotations.
p0_y = 0.20
p1_y = 0.80

if showScanRegion:
sw = ((xy_center[0] - 31.875 / 2, xy_center[1] - 31.875 / 2, sw[0][2]),
(xy_center[0] + 31.875 / 2, xy_center[1] + 31.875 / 2, sw[1][2]))
Expand Down Expand Up @@ -198,6 +202,24 @@ def rotate_xy_vector(vx, vy, k):
ax1.plot(ix_plot, iy_plot, color='k', lw=1, label='image region')
ax1.text(0.12, 0.88, r"$m$", transform=ax1.transAxes, va='top', ha='left')

# Draw cross-section line and P0/P1 markers (matching the AFM image annotation).
# Physical cross-section: horizontal line at y = xy_center[1] spanning the image x range.
_cs_phys_y = xy_center[1]
_cs_phys_x_start = xy_center[0] - ss[0] / 2
_cs_phys_x_end = xy_center[0] + ss[0] / 2
_cs_x0, _cs_y0 = rotate_xy_about_center(_cs_phys_x_start, _cs_phys_y, xy_center[0], xy_center[1], XY_VIEW_ROTATE_K)
_cs_x1, _cs_y1 = rotate_xy_about_center(_cs_phys_x_end, _cs_phys_y, xy_center[0], xy_center[1], XY_VIEW_ROTATE_K)
ax1.plot([_cs_x0, _cs_x1], [_cs_y0, _cs_y1], color=simcolor, linestyle='dashed', lw=1, zorder=10)

# P0 and P1 physical x: same formula as AFM pixel → xImgMin + (1 - p_y) * ss[0].
_p0_phys_x = (xy_center[0] - ss[0] / 2) + (1.0 - p0_y) * ss[0]
_p1_phys_x = (xy_center[0] - ss[0] / 2) + (1.0 - p1_y) * ss[0]
_p0_px, _p0_py = rotate_xy_about_center(_p0_phys_x, _cs_phys_y, xy_center[0], xy_center[1], XY_VIEW_ROTATE_K)
_p1_px, _p1_py = rotate_xy_about_center(_p1_phys_x, _cs_phys_y, xy_center[0], xy_center[1], XY_VIEW_ROTATE_K)
ax1.plot(_p0_px, _p0_py, marker='.', color='grey', markersize=10, zorder=11)
ax1.plot(_p1_px, _p1_py, marker='.', color='grey', markersize=10, zorder=11)
ax1.text(_p1_px - 0.3, _p1_py + 1.1, r"P$_1$", va='top', ha='right', fontsize=14, color='grey')
ax1.text(_p0_px - 0.3, _p0_py - 1.1, r"P$_0$", va='bottom', ha='right', fontsize=14, color='grey')

yticks = np.arange(20, 70.1, 5)
ax1.set_yticks(yticks)
Expand All @@ -211,9 +233,6 @@ def rotate_xy_vector(vx, vy, k):
ax1.set_xlim([xy_center[0]-sw_x/2-offset, xy_center[0]+sw_x/2+offset])
ax1.set_ylim([xy_center[1]-sw_y/2-offset, xy_center[1]+sw_y/2+offset])

# Keep P0/P1 as internal normalized y positions for AFM/cross-section annotations.
p0_y = 0.20
p1_y = 0.80
#ax1.set_xlabel(r'$x$ (nm)')
#ax1.set_ylabel(r'$y$ (nm)')
ax1.set_xlabel(r'$x$ (Å)')
Expand Down Expand Up @@ -589,7 +608,8 @@ def rotate_pixels(px0, py0, h0, w0, k):
ax1.set_xlabel(r'$y$ (Å)')
ax1.set_ylabel(r'$z$ (Å)')
# ax1.text(offset_text, 1 - offset_text, "b", transform=ax1.transAxes, fontsize=18, fontweight='bold', va='top', ha='left')
draw_3d_axis_indicator(ax1, anchor=(0.85, 0.65), length=36, style='x-out')
if showIndicator:
draw_3d_axis_indicator(ax1, anchor=(0.85, 0.65), length=36, style='x-out')
Comment on lines +611 to +612
# Add the atoms to the plot as circles.
# Reorder atoms by view depth so atoms in the back are plotted first.
for idx in np.argsort(depth_view_cs):
Expand Down