Updating SAXS fitting

salilab · Nov 25, 2024 · 20711ec · 20711ec
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commit 20711ec
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Showing 36 changed files with 7,993 additions and 10,549 deletions.
diff --git a/Jupyter/images/Chi2_Table.png b/Jupyter/images/Chi2_Table.png
diff --git a/Jupyter/images/Spatiotemporal_Assessment_Unused.png b/Jupyter/images/Spatiotemporal_Assessment_Unused.png
diff --git a/doc/images/Chi2_Table.pdf b/doc/images/Chi2_Table.pdf
diff --git a/doc/images/Chi2_Table.png b/doc/images/Chi2_Table.png
diff --git a/doc/images/Spatiotemporal_Assessment_Unused.png b/doc/images/Spatiotemporal_Assessment_Unused.png
diff --git a/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/0min_FoXS.plt b/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/0min_FoXS.plt
@@ -5,5 +5,5 @@ set style line 11 lc rgb '#808080' lt 1;set border 3 back ls 11
 f(x)=1
 plot f(x) notitle lc rgb '#333333', 'snapshot1_0min_0min_exp.fit' u 1:(($2-$4)/$3) notitle w lines lw 2.5 lc rgb '#FF0000', 'snapshot2_0min_0min_exp.fit' u 1:(($2-$4)/$3) notitle w lines lw 2.5 lc rgb '#0000FF', 'snapshot3_0min_0min_exp.fit' u 1:(($2-$4)/$3) notitle w lines lw 2.5 lc rgb '#00FF00'
 set origin 0,0.3;set size 1,0.69; set bmargin 0; set tmargin 1;set xlabel ''; set format x '';set ylabel 'I(q) log-scale';set format y "10^{%L}"; set logscale y
-plot 'snapshot1_0min_0min_exp.fit' u 1:2 t 'Experimental' lc rgb '#333333' pt 6 ps 0.8 , 'snapshot1_0min_0min_exp.fit' u 1:4 t 'snapshot1_0min χ^2 = 0.874726' w lines lw 2.5 lc rgb '#FF0000', 'snapshot2_0min_0min_exp.fit' u 1:4 t 'snapshot2_0min χ^2 = 42.9745' w lines lw 2.5 lc rgb '#0000FF', 'snapshot3_0min_0min_exp.fit' u 1:4 t 'snapshot3_0min χ^2 = 107.342' w lines lw 2.5 lc rgb '#00FF00'
+plot 'snapshot1_0min_0min_exp.fit' u 1:2 t 'Experimental' lc rgb '#333333' pt 6 ps 0.8 , 'snapshot1_0min_0min_exp.fit' u 1:4 t 'snapshot1_0min χ^2 = 0.874724' w lines lw 2.5 lc rgb '#FF0000', 'snapshot2_0min_0min_exp.fit' u 1:4 t 'snapshot2_0min χ^2 = 42.9744' w lines lw 2.5 lc rgb '#0000FF', 'snapshot3_0min_0min_exp.fit' u 1:4 t 'snapshot3_0min χ^2 = 107.343' w lines lw 2.5 lc rgb '#00FF00'
 unset multiplot;reset
diff --git a/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/0min_FoXS.png b/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/0min_FoXS.png
diff --git a/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/1min_FoXS.plt b/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/1min_FoXS.plt
@@ -5,5 +5,5 @@ set style line 11 lc rgb '#808080' lt 1;set border 3 back ls 11
 f(x)=1
 plot f(x) notitle lc rgb '#333333', 'snapshot1_1min_1min_exp.fit' u 1:(($2-$4)/$3) notitle w lines lw 2.5 lc rgb '#FF0000', 'snapshot3_1min_1min_exp.fit' u 1:(($2-$4)/$3) notitle w lines lw 2.5 lc rgb '#0000FF', 'snapshot2_1min_1min_exp.fit' u 1:(($2-$4)/$3) notitle w lines lw 2.5 lc rgb '#00FF00'
 set origin 0,0.3;set size 1,0.69; set bmargin 0; set tmargin 1;set xlabel ''; set format x '';set ylabel 'I(q) log-scale';set format y "10^{%L}"; set logscale y
-plot 'snapshot1_1min_1min_exp.fit' u 1:2 t 'Experimental' lc rgb '#333333' pt 6 ps 0.8 , 'snapshot1_1min_1min_exp.fit' u 1:4 t 'snapshot1_1min χ^2 = 9.70899' w lines lw 2.5 lc rgb '#FF0000', 'snapshot3_1min_1min_exp.fit' u 1:4 t 'snapshot3_1min χ^2 = 333.013' w lines lw 2.5 lc rgb '#0000FF', 'snapshot2_1min_1min_exp.fit' u 1:4 t 'snapshot2_1min χ^2 = 873.841' w lines lw 2.5 lc rgb '#00FF00'
+plot 'snapshot1_1min_1min_exp.fit' u 1:2 t 'Experimental' lc rgb '#333333' pt 6 ps 0.8 , 'snapshot1_1min_1min_exp.fit' u 1:4 t 'snapshot1_1min χ^2 = 3.22884' w lines lw 2.5 lc rgb '#FF0000', 'snapshot3_1min_1min_exp.fit' u 1:4 t 'snapshot3_1min χ^2 = 333.013' w lines lw 2.5 lc rgb '#0000FF', 'snapshot2_1min_1min_exp.fit' u 1:4 t 'snapshot2_1min χ^2 = 873.841' w lines lw 2.5 lc rgb '#00FF00'
 unset multiplot;reset
diff --git a/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/1min_FoXS.png b/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/1min_FoXS.png
diff --git a/...XS_comparison/snapshot1_2min_2min_exp.plt → ..._Assessment/SAXS_comparison/2min_FoXS.plt b/...XS_comparison/snapshot1_2min_2min_exp.plt → ..._Assessment/SAXS_comparison/2min_FoXS.plt
@@ -4,7 +4,7 @@ set origin 0,0;set size 1,0.3; set tmargin 0; set bmargin 3;set ylabel 'Residual
 set style line 11 lc rgb '#808080' lt 1;set border 3 back ls 11;f(x)=1
 plot f(x) notitle lc rgb '#333333', 'snapshot1_2min_2min_exp.fit' u 1:(($2-$4)/$3) notitle w lines lw 2.5 lc rgb '#e26261'
 set origin 0,0.3;set size 1,0.69; set bmargin 0; set tmargin 1;set xlabel ''; set format x ''; set ylabel 'I(q) log-scale';set format y "10^{%L}"; set logscale y
-plot 'snapshot1_2min_2min_exp.fit' u 1:2 t 'Experimental' lc rgb '#333333' pt 6 ps 0.8, 'snapshot1_2min_2min_exp.fit' u 1:4 t 'FoXS χ^2 = 2.09' w lines lw 2.5 lc rgb '#e26261'
+plot 'snapshot1_2min_2min_exp.fit' u 1:2 t 'Experimental' lc rgb '#333333' pt 6 ps 0.8, 'snapshot1_2min_2min_exp.fit' u 1:4 t 'FoXS χ^2 = 5.49' w lines lw 2.5 lc rgb '#e26261'
 unset multiplot
 reset
 set terminal postscript eps size 3.5,2.62 color enhanced solid linewidth 2.5 font 'Helvetica,22'; set output "snapshot1_2min_2min_exp.eps";
@@ -17,6 +17,6 @@ set border 3 back ls 11;f(x)=1
 plot f(x) notitle lc rgb '#333333', 'snapshot1_2min_2min_exp.fit' u 1:(($2-$4)/$3) notitle w lines lw 2.5 lc rgb '#e26261'
 set origin 0,0.3;set size 1,0.69; set bmargin 0; set tmargin 1;set xlabel ''; set format x ''; set ylabel 'I(q) log-scale';
 set format y "10^{%L}"; set logscale y
-plot 'snapshot1_2min_2min_exp.fit' u 1:2 t 'Experimental' lc rgb '#333333' pt 6 ps 0.8, 'snapshot1_2min_2min_exp.fit' u 1:4 t 'FoXS {/Symbol c}^2 = 2.09' w lines lw 2.5 lc rgb '#e26261'
+plot 'snapshot1_2min_2min_exp.fit' u 1:2 t 'Experimental' lc rgb '#333333' pt 6 ps 0.8, 'snapshot1_2min_2min_exp.fit' u 1:4 t 'FoXS {/Symbol c}^2 = 5.49' w lines lw 2.5 lc rgb '#e26261'
 unset multiplot
 reset
diff --git a/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/2min_FoXS.png b/modeling/Trajectories/Trajectories_Assessment/SAXS_comparison/2min_FoXS.png