Added a script for comparing distances from CPPTraj output

pyqmmm/cli.py

@@ -47,6 +47,7 @@ def cli():
 @click.option("--rmsf", "-rmsf", is_flag=True, help="Calculates the RMSF.")
 @click.option("--quick_csa", "-csa", is_flag=True, help="Performs charge shift analysis.")
 @click.option("--cc_coupling", "-cc", is_flag=True, help="Plots the results from cc coupling analysis.")
+@click.option("--compare_distances", "-cd", is_flag=True, help="Plots distance metrics together.")
 @click.help_option('--help', '-h', is_flag=True, help='Exiting pyQMMM.')
 def md(
     gbsa_submit,
@@ -62,6 +63,7 @@ def md(
     rmsf,
     quick_csa,
     cc_coupling,
+    compare_distances,
     ):
     """
     Functions for molecular dynamics (MD) simulations.
@@ -181,6 +183,11 @@ def md(
             out_file="matrix_geom",
         )
 
+    elif compare_distances:
+        import pyqmmm.md.compare_distances
+        files = input("What distance files would you like to plot? ").split(",")
+        pyqmmm.md.compare_distances.get_plot(files)
+
 
 @cli.command()
 @click.option("--plot_energy", "-pe", is_flag=True, help="Plot the energy of a xyz traj.")

pyqmmm/md/compare_distances.py

@@ -0,0 +1,77 @@
+import re
+import matplotlib.pyplot as plt
+import numpy as np
+import seaborn as sns
+
+def format_plot() -> None:
+    """
+    General plotting parameters for the Kulik Lab.
+    """
+    font = {"family": "sans-serif", "weight": "bold", "size": 10}
+    plt.rc("font", **font)
+    plt.rcParams["xtick.major.pad"] = 5
+    plt.rcParams["ytick.major.pad"] = 5
+    plt.rcParams["axes.linewidth"] = 2
+    plt.rcParams["xtick.major.size"] = 7
+    plt.rcParams["xtick.major.width"] = 2
+    plt.rcParams["ytick.major.size"] = 7
+    plt.rcParams["ytick.major.width"] = 2
+    plt.rcParams["xtick.direction"] = "in"
+    plt.rcParams["ytick.direction"] = "in"
+    plt.rcParams["xtick.top"] = True
+    plt.rcParams["ytick.right"] = True
+    plt.rcParams["svg.fonttype"] = "none"
+
+def read_data(file_name):
+    # Read the second column from the file
+    return np.loadtxt(file_name, usecols=[1], skiprows=1)
+
+def get_legend_labels(file):
+    atoms = re.split("[.-]", file)[1]
+    legend = f"{atoms[0]}···{atoms[1]}"
+
+    return legend
+
+
+def get_colors(files):
+    # Assign the color palette
+    if len(files) == 1:
+        colors = ['#08415c']
+    elif len(files) == 2:
+        colors = ['#cc2936', '#08415c']
+    elif len(files) == 3:
+        colors = ['#cc2936', '#08415c', "#ABABAB"]
+
+    return colors
+
+
+def get_plot(files):
+
+    colors = get_colors(files)
+    legend = []
+    for index,file in enumerate(files):
+
+        # Read data from the files
+        data_NC = read_data(file)
+
+        format_plot()
+
+        # Create a histogram with a KDE line for NC data
+        bin_count = 150
+        label = get_legend_labels(file)
+        legend.append(label)
+        sns.histplot(data_NC, bins=bin_count, kde=True, color=colors[index], linewidth=0, alpha=0.55, label=label)
+
+        # Add labels and title if desired
+        plt.xlabel('distance (Å)', fontsize=10, weight="bold")
+        plt.ylabel('frequency', fontsize=10, weight="bold")
+        plt.legend(frameon=False)
+
+    extensions = ["png", "svg"]
+    out_name = "_".join(legend)
+    for ext in extensions:
+        plt.savefig(f"{out_name}.{ext}", bbox_inches="tight", format=ext, dpi=600)
+
+if __name__ == "__main__":
+    files = input("What distance files would you like to plot? ").split(",")
+    get_plot(files)