Add visualization scripts

examples/PinnedH2O/plot_PinnedH2O_force.m

@@ -0,0 +1,84 @@
+clc; clear all; close all;
+
+%%
+plot_fom = 0;
+plot_rom = 0;
+rdim = 77;
+
+%%
+load F_fom.mat
+fprintf(1, 'Force statistics using FOM orbitals\n');
+fprintf(1, 'Mean of force on H1: %6.4e, %6.4e, %6.4e\n', mean(F1_fom));
+fprintf(1, 'Variance of force on H1: %6.4e, %6.4e, %6.4e\n', var(F1_fom));
+fprintf(1, 'Mean of force on H2: %6.4e, %6.4e, %6.4e\n', mean(F2_fom));
+fprintf(1, 'Variance of force on H2: %6.4e, %6.4e, %6.4e\n', var(F2_fom));
+
+if plot_fom
+    plotForce(F1_fom, 'F_H1_fom');
+    plotForce(F2_fom, 'F_H2_fom');
+    plotForceHistograms(F1_fom, 'H1_fom');
+    plotForceHistograms(F2_fom, 'H2_fom');
+end
+
+%%
+load(['F_rom' int2str(rdim) '.mat'])
+fprintf(1, 'Force statistics using projected orbitals\n');
+fprintf(1, 'Mean of force on H1: %6.4e, %6.4e, %6.4e\n', mean(F1_rom));
+fprintf(1, 'Variance of force on H1: %6.4e, %6.4e, %6.4e\n', var(F1_rom));
+%H1_correlation = sum(F1_fom(:) .* F1_rom(:)) / (norm(F1_fom(:)) * norm(F1_rom(:)))
+fprintf(1, 'Mean of force on H2: %6.4e, %6.4e, %6.4e\n', mean(F2_rom));
+fprintf(1, 'Variance of force on H2: %6.4e, %6.4e, %6.4e\n', var(F2_rom));
+%H2_correlation = sum(F2_fom(:) .* F2_rom(:)) / (norm(F2_fom(:)) * norm(F2_rom(:)))
+
+if plot_rom
+    plotForce(F1_rom, ['F_H1_rom' int2str(rdim)]);
+    plotForce(F2_rom, ['F_H2_rom' int2str(rdim)]);
+    plotForceHistograms(F1_rom, ['H1_rom' int2str(rdim)]);
+    plotForceHistograms(F2_rom, ['H2_rom' int2str(rdim)]);
+    plotForceHistogram(abs(F1_fom - F1_rom), ['H1_rom' int2str(rdim)], 'Fdiff');
+    plotForceHistogram(abs(F2_fom - F2_rom), ['H2_rom' int2str(rdim)], 'Fdiff');
+end
+
+%% 
+function plotForce(F, suffix)
+    figure;
+    imagesc(F');
+    axis tight;
+    axis equal;
+    colorbar;
+    saveas(gcf, suffix, 'jpg');
+end
+
+function plotForceHistogram(F, suffix, var)
+    figure;
+    if strcmp(var,'Fx')
+        X = F(:,1);
+        var_name = 'x-directional Force';
+    elseif strcmp(var,'Fy')
+        X = F(:,2);
+        var_name = 'y-directional Force';
+    elseif strcmp(var,'Fz')
+        X = F(:,3);
+        var_name = 'z-directional Force';
+    elseif strcmp(var,'Fmag')
+        X = sqrt(sum(F.^2, 2));
+        var_name = 'Force Magitude';
+    elseif strcmp(var,'Fdiff')
+        X = sqrt(sum(F.^2, 2));
+        var_name = 'Magitude of Difference in Force';
+    else
+        error('Invalid type');
+    end
+    histogram(X, 20);
+    xlabel(var_name);
+    ylabel('Frequency');
+    title(['Histogram of ' var_name]);
+    saveas(gcf, [var '_' suffix], 'jpg');
+end
+
+function plotForceHistograms(F, suffix)
+    plotForceHistogram(F, suffix, 'Fx');
+    plotForceHistogram(F, suffix, 'Fy');
+    plotForceHistogram(F, suffix, 'Fz');
+    plotForceHistogram(F, suffix, 'Fmag');
+end

examples/PinnedH2O/plot_PinnedH2O_md.m

@@ -0,0 +1,59 @@
+clc; clear all; close all;
+
+%%
+plot_fom = 0;
+rdims = [77, 39];
+
+%% 
+load md_fom.mat
+if plot_fom
+    plotAngleHistogram(H1_fom, H2_fom, 'fom');
+end
+
+%%
+
+all_H1_rom = zeros(length(rdims), size(H1_fom, 1), 3);
+all_H2_rom = zeros(length(rdims), size(H2_fom, 1), 3);
+k = 0;
+
+for rdim = rdims
+    k = k + 1;
+    load(['md_rom' int2str(rdim) '.mat'])
+    plotAngleHistogram(H1_rom, H2_rom, ['rom' int2str(rdim)]);
+    all_H1_rom(k, :, :) = H1_rom;
+    all_H2_rom(k, :, :) = H2_rom;
+end
+
+plotAtomTrajectory(H1_fom(:,1), all_H1_rom(:,:,1), rdims, 'x', 1)
+plotAtomTrajectory(H1_fom(:,2), all_H1_rom(:,:,2), rdims, 'y', 1)
+plotAtomTrajectory(H1_fom(:,3), all_H1_rom(:,:,3), rdims, 'z', 1)
+
+plotAtomTrajectory(H2_fom(:,1), all_H2_rom(:,:,1), rdims, 'x', 2)
+plotAtomTrajectory(H2_fom(:,2), all_H2_rom(:,:,2), rdims, 'y', 2)
+plotAtomTrajectory(H2_fom(:,3), all_H2_rom(:,:,3), rdims, 'z', 2)
+
+%% 
+function plotAtomTrajectory(X_fom, all_X_rom, rdims, var, idx)
+    figure;
+    hold on;
+    plot(X_fom, 'Linewidth', 2, 'DisplayName', 'FOM');
+    k = 0;
+    for rdim = rdims
+        k = k + 1;
+        X_rom = all_X_rom(k, :);
+        plot(X_rom, 'Linewidth', 2, 'DisplayName', ['ROM dim = ' int2str(rdim)]);
+    end
+    title([var '-coordinate of H' int2str(idx)])
+    legend;
+    saveas(gcf, [var '_H' int2str(idx)], 'jpg');    
+end
+
+function plotAngleHistogram(X1, X2, suffix)
+    figure;
+    A = acosd(sum(X1.*X2,2) ./ sqrt(sum(X1.^2,2)) ./ sqrt(sum(X2.^2,2)));
+    histogram(A, 20);
+    xlabel('Angle');
+    ylabel('Frequency');
+    title('Histogram of angle');
+    saveas(gcf, ['angle_' suffix], 'jpg');
+end