split simulating and evaluating and stuff

angle_dependence.py

@@ -0,0 +1,49 @@
+import pathlib
+import re
+
+import numpy as np
+from matplotlib import pyplot as plt
+
+from python.helpers import read_parameter_file
+
+angles = []
+tau_cc = []
+tau_ss = []
+tau2 = []
+
+tevo = [5e-6, 10e-6]
+
+
+for fit_files in pathlib.Path('.').glob(f'IsotropicAngle/angle=*/Delta/tau=*/ste_fit_*.dat'):
+    folder = fit_files.parent
+
+    file_base = fit_files.stem.replace('ste_fit_', '')
+    parameter = read_parameter_file(folder / ('ste_' + file_base + '_parameter.txt'))
+    angles.append(parameter['angle'])
+
+    with fit_files.open('r') as f:
+        # tau of F2 is hidden in the second header line
+        for _ in range(2):
+            line = f.readline()
+        tau2.append(float(re.search('tau=(.+?)\s', line).group(1)))
+
+    fit_values = np.loadtxt(fit_files)
+    x = fit_values[:, 0]
+
+    # get indexes for given evolution times
+    nearest_idx = [np.searchsorted(x, tt) for tt in tevo]
+    tau_cc.append(fit_values[nearest_idx, 1])
+    tau_ss.append(fit_values[nearest_idx, 4])
+
+
+plt.semilogy(angles, tau_cc, '-.')
+plt.semilogy(angles, tau_ss, '--')
+plt.semilogy(angles, tau2)
+
+np.savetxt(
+    'tau_angles.dat',
+    np.c_[angles, tau_cc, tau_ss, tau2],
+    header=f"Angle dependence of correlation times\nfor evolution times {tevo}\nangle->tau_cc->tauss->tau2"
+)
+
+plt.show()

process_sims.py

@@ -1,17 +1,8 @@
+import pathlib
+
 import matplotlib.pyplot as plt
 
 from python.ste import *
-from python.helpers import *
-
-# Simulation parameter
-motion = 'IsotropicAngle'
-distribution = 'Delta'
-# parameter = {}
-parameter = {
-    "angle": [10],
-}
-
-parameter = prepare_rw_parameter(parameter)
 
 fig_tau_cc, ax_tau_cc = plt.subplots()
 ax_tau_cc.set_title('tau_cc')
@@ -31,12 +22,8 @@ ax_beta_ss.set_title('beta_ss')
 fig_finfty_ss, ax_finfty_ss = plt.subplots()
 ax_finfty_ss.set_title('f_infty_ss')
 
-for variation in parameter:
+for conf_file in pathlib.Path('.').glob(f'IsotropicAngle/angle=*/Delta/tau=*/*_parameter.txt'):
-    print(f"\nRun RW for {motion}/{distribution} with arguments {variation}\n")
+    print(conf_file)
-    # run_sims(motion, distribution, ste=True, spectrum=False, **variation)
-
-    conf_file = find_config_file(motion, distribution, variation)
-
     vary_string, tau_cc, beta_cc, finfty_cc = fit_ste(conf_file, f'coscos', plot_decays=False, verbose=False)
     _, tau_ss, beta_ss, finfty_ss = fit_ste(conf_file, f'sinsin', plot_decays=False, verbose=False)
     _, tau_2, beta_2, finfty_2 = fit_ste(conf_file, f'f2', plot_decays=True, verbose=True)
@@ -50,9 +37,8 @@ for variation in parameter:
     ax_beta_ss.plot(*beta_ss.T, label=vary_string)
     ax_finfty_ss.plot(*finfty_ss.T, label=vary_string)
 
-
     np.savetxt(
-        f'ste_fit_{vary_string}.dat',
+        conf_file.with_name(f'ste_fit_{vary_string}.dat'),
         np.c_[
             tau_cc, beta_cc[:, 1], finfty_cc[:, 1],
             tau_ss[:, 1], beta_ss[:, 1], finfty_ss[:, 1],
@@ -62,8 +48,6 @@ for variation in parameter:
                f'tevo\ttaucc\tbetacc\tfinftycc\ttauss\tbetass\tfinftyss',
     )
 
-
-
 for ax in [ax_tau_cc, ax_beta_cc, ax_finfty_cc, ax_tau_ss, ax_beta_ss, ax_finfty_ss]:
     ax.legend()
 plt.show()

python/helpers.py

@@ -54,23 +54,11 @@ def run_sims(
     subprocess.run(arguments)
 
 
-def find_config_file(motion: str, distribution: str, var_params: dict) -> pathlib.Path:
+def find_config_file(config_path: str | pathlib.Path, varied_params: dict[str, float]) -> dict[str, float]:
-    # TODO handle situation if multiple files fit
+    parameter = read_parameter_file(config_path)
-    p_file = None
+    parameter.update(varied_params)
-    if var_params:
-        var_string = '|'.join(([f'{k}={v:1.6e}' for (k, v) in var_params.items()])).replace('.', '\.').replace('+', '\+')
-        pattern = re.compile(var_string)
-        for p_file in pathlib.Path('.').glob('*_parameter.txt'):
-            if len(re.findall(pattern, str(p_file))) == len(var_params) and re.search(f'{motion}_{distribution}', str(p_file)):
-                return p_file
-        raise ValueError(f'No parameter file found for {motion}, {distribution}, {var_params}')
-    else:
-        for p_file in pathlib.Path('.').glob('*_parameter.txt'):
-            if re.search(f'{motion}_{distribution}', str(p_file)):
-                return p_file
-        raise ValueError(f'No parameter file found for {motion}, {distribution}, {var_params}')
-
 
+    return parameter
 
 
 def read_parameter_file(path: str | pathlib.Path) -> dict[str, float]:
@@ -81,8 +69,9 @@ def read_parameter_file(path: str | pathlib.Path) -> dict[str, float]:
     parameter_dict = {}
     with path.open('r') as f:
         for line in f.readlines():
+            if line.startswith('#'):
+                continue
             k, v = line.split('=')
             parameter_dict[k] = float(v)
 
-            k, v = line.split('=')
     return parameter_dict

python/ste.py

@@ -74,7 +74,7 @@ def fit_ste(
     # make evolution times
     tevo = np.linspace(parameter['tevo_start'], parameter['tevo_stop'], num=int(parameter['tevo_steps']))
 
-    raw_data = np.loadtxt(f'{prefix}_{varied_string}.dat')
+    raw_data = np.loadtxt(parameter_file.with_name(f'{prefix}_{varied_string}.dat'))
 
     t_mix = raw_data[:, 0]
     decay = raw_data[:, 1:]

start_sims.py

@@ -0,0 +1,14 @@
+from python.helpers import *
+
+#Simulation parameter
+motion = 'IsotropicAngle'
+distribution = 'Delta'
+parameter = {
+    "angle": [10, 109.47],
+}
+
+parameter = prepare_rw_parameter(parameter)
+
+for variation in parameter:
+    print(f"\nRun RW for {motion}/{distribution} with arguments {variation}\n")
+    run_sims(motion, distribution, ste=True, spectrum=False, **variation)