Update file FINAL-distribution_reduction_from_mcvine-output.ipynb

%% Cell type:code id:5a701f66 tags:

``` python

import sys

sys.path.append("../source_code")

import numpy as np

import matplotlib.pyplot as plt

import time

import h5py

```

%% Cell type:code id:62b7c868 tags:

``` python

from post_processing_events import process_neutron_events

```

%% Cell type:markdown id:80ddd0eb tags:

# Reading Q and S(Q) Data from HDF5 File obtained from atomistic simulation

%% Cell type:code id:ba3e2ab7 tags:

``` python

with h5py.File('Ar.h5', 'r') as file:

        # Access the datasets

        q_values = file['S/grid/Q/bin centers'][:]

        intensity_values = file['S/data'][:]

```

%% Cell type:markdown id:32128d01 tags:

# Setting Paths for Argon and Vanadium Simulation Data

%% Cell type:code id:c9c3b227 tags:

``` python

simdir_Ar = "work-Ar_NOMAD_1E9/"

simdir_V = "work-Vanadium_NOMAD_det_updated/" #1e8

```

%% Cell type:markdown id:06386595 tags:

# Processing Neutron Events for Ar data

%% Cell type:code id:414152af tags:

``` python

start_time = time.time()

q_bin_3_4_5, I_bin_3_4_5, e_bin_3_4_5= process_neutron_events(simdir_Ar,first_bank=38,last_bank=82,

                                               L_ms=19.75, q_bins=100, q_range_=(0,30))

# End timer

end_time = time.time()

# Print execution time

execution_time = end_time - start_time

minutes = int(execution_time // 60)

seconds = execution_time % 60

# Print formatted time

print(f"Execution Time: {minutes} minutes and {seconds:.2f} seconds")

```

%% Output

    521943

    Execution Time: 0 minutes and 16.69 seconds

%% Cell type:markdown id:9c8d71a6 tags:

# Processing Neutron Events for vanadium data

%% Cell type:code id:fc757764 tags:

``` python

start_time = time.time()

q_bin_V_3_4_5, I_bin_V_3_4_5, e_bin_V_3_4_5= process_neutron_events(simdir_V, first_bank=38,last_bank=82,

                                               L_ms=19.75, q_bins=100, q_range_=(0,30))

# End timer

end_time = time.time()

# Print execution time

execution_time = end_time - start_time

minutes = int(execution_time // 60)

seconds = execution_time % 60

# Print formatted time

print(f"Execution Time: {minutes} minutes and {seconds:.2f} seconds")

```

%% Output

    120069

    Execution Time: 0 minutes and 2.05 seconds

%% Cell type:markdown id:1126d508 tags:

# Comparing MCRT for NOMAD and Atomistic Simulations of 𝑆(𝑄) for Argon

%% Cell type:code id:4912a426 tags:

``` python

plt.figure(figsize=(3, 4))

plt.plot(q_bin_3_4_5, (I_bin_3_4_5/I_bin_V_3_4_5)*0.013, label='MCRT simulated S(Q) of Ar in NOMAD')

plt.plot(q_values, intensity_values, label= 'atomistic simulated S(Q) of Ar')

plt.xlabel('Q')

plt.ylabel('Intensity')

# plt.ylim(0.9,1.02)

plt.xlim(1.5,12)

# plt.yscale('log')

plt.legend()

plt.grid(True)

plt.show()

```

%% Output

%% Cell type:code id:b3b58ee8 tags:

``` python

```