Add postprocessing scripts

examples/PinnedH2O/get_ROM_table.py

@@ -0,0 +1,28 @@
+import subprocess
+import re
+
+pattern = r"For energy fraction: \d+\.\d+, take first (\d+) of \d+ basis vectors"
+
+print("\\begin{tabular}{|c||c|c|c|c|c|c|c|}")
+print("\\hline")
+print("$k$ & $\\varepsilon = 10^{-1}$ & $\\varepsilon = 10^{-2}$ & $\\varepsilon = 10^{-3}$ & $\\varepsilon = 10^{-4}$ & $\\varepsilon = 10^{-5}$ & Snapshots \\\\")
+print("\\hline")
+
+for t in range(10):
+    k = 50*(t+1)
+    snapshots = 4*k
+    grep_command = f"grep 'take first' basis_1_{k}_Pinned_H2O.out"
+    result = subprocess.run(grep_command, shell=True, capture_output=True, text=True)
+    matches = re.findall(pattern, result.stdout)
+    energy_fractions = {
+        "0.9": matches[0],
+        "0.99": matches[1],
+        "0.999": matches[2],
+        "0.9999": matches[3],
+        "0.99999": matches[4],
+    }
+    line = f"{k} & {energy_fractions['0.9']} & {energy_fractions['0.99']} & {energy_fractions['0.999']} & {energy_fractions['0.9999']} & {energy_fractions['0.99999']} & {snapshots} \\\\"
+    print(line)
+
+print("\\hline")
+print("\\end{tabular}")

examples/PinnedH2O_3DOF/get_ROM_table.py

@@ -0,0 +1,31 @@
+import subprocess
+import re
+
+bondlength_num_increments = (2, 5, 10)
+bondangle_num_increments = (2, 5, 10)
+
+pattern = r"For energy fraction: \d+\.\d+, take first (\d+) of \d+ basis vectors"
+
+print("\\begin{tabular}{|c|c||c|c|c|c|c|c|c|}")
+print("\\hline")
+print("$N_L$ & $N_\\theta$ & $\\varepsilon = 10^{-1}$ & $\\varepsilon = 10^{-2}$ & $\\varepsilon = 10^{-3}$ & $\\varepsilon = 10^{-4}$ & $\\varepsilon = 10^{-5}$ & Snapshots \\\\")
+print("\\hline")
+
+for _, N_L in enumerate(bondlength_num_increments): 
+    for _, N_theta in enumerate(bondangle_num_increments): 
+        snapshots = 2*(N_L+1)*(N_L+2)*(N_theta+1)
+        grep_command = f"grep 'take first' basis_{N_L}_{N_theta}_PinnedH2O_3DOF.out"
+        result = subprocess.run(grep_command, shell=True, capture_output=True, text=True)
+        matches = re.findall(pattern, result.stdout)
+        energy_fractions = {
+            "0.9": matches[0],
+            "0.99": matches[1],
+            "0.999": matches[2],
+            "0.9999": matches[3],
+            "0.99999": matches[4],
+        }
+        line = f"{N_L} & {N_theta} & {energy_fractions['0.9']} & {energy_fractions['0.99']} & {energy_fractions['0.999']} & {energy_fractions['0.9999']} & {energy_fractions['0.99999']} & {snapshots} \\\\"
+        print(line)
+
+print("\\hline")
+print("\\end{tabular}")