Source code for pyfrag_plotter.input.read_resultsfile

import pandas as pd




def read_results_file(results_file: str) -> pd.DataFrame:
    """
    A function to read the pyfrag output file (with ".txt" extension) and return a pandas dataframe.

    Args:
        results_file (str): The path to the results file (.txt).

    Returns:
        pd.DataFrame: A pandas dataframe containing the data with #IRC steps as index.
    """
    df = pd.read_csv(results_file, header=0, sep=r"\s+", dtype=float, index_col=0)

    # if there is only one bondlength, rename it to bondlength_1
    if "bondlength" in df.columns and not any(col.startswith("bondlength_") for col in df.columns):
        df = df.rename(columns={"bondlength": "bondlength_1"})

    if "angle" in df.columns and not any(col.startswith("angle_") for col in df.columns):
        df = df.rename(columns={"angle": "angle_1"})

    if "dihedral" in df.columns and not any(col.startswith("dihedral_") for col in df.columns):
        df = df.rename(columns={"dihedral": "dihedral_1"})

    return df