proteusPy.hexbin_plot

  1"""
  2hexbin_plotter.py
  3Purpose: Create hexbin plots with customizable parameters.
  4Usage: python hexbin_plotter.py [arguments]
  5Author: Eric G. Suchanek, PhD.
  6"""
  7
  8# pylint: disable=c0103
  9
 10import argparse
 11import logging
 12import sys
 13
 14import proteusPy as pp
 15
 16
 17def setup_logging(log_file: str, log_level: str = "INFO") -> logging.Logger:
 18    """
 19    Set up logging configuration.
 20
 21    :param log_file: Output log file name
 22    :param log_level: Logging level (default: "INFO")
 23    :return: Configured logger instance
 24    """
 25    pp.configure_master_logger(log_file)
 26    pp.set_logger_level_for_module("proteusPy", getattr(logging, log_level.upper()))
 27    return pp.create_logger(__name__)
 28
 29
 30def create_hexbin_plot(
 31    plot_type: str = "df",
 32    column1: str = "chi2",
 33    column2: str = "chi4",
 34    width: int = 1024,
 35    height: int = 1024,
 36    gridsize: int = 100,
 37    scaling: str = "sqrt",
 38    percentile: float = None,
 39    verbose: bool = False,
 40    title: str = None,
 41) -> None:
 42    """
 43    Create a hexbin plot with specified parameters.
 44
 45    :param plot_type: Type of hexbin plot ('leftright' or 'df')
 46    :type plot_type: str
 47    :param column1: First column name for plotting
 48    :type column1: str
 49    :param column2: Second column name for plotting
 50    :type column2: str
 51    :param width: Plot width in pixels (default: 1024)
 52    :type width: int
 53    :param height: Plot height in pixels (default: 1024)
 54    :type height: int
 55    :param gridsize: Number of hexagons in grid (default: 100)
 56    :type gridsize: int
 57    :param scaling: Scaling method ('sqrt', 'linear', etc.) (default: 'sqrt')
 58    :type scaling: str
 59    :param percentile: Cutoff value for data loading (default: None)
 60    :type percentile: float
 61    :param verbose: Enable verbose output (default: False)
 62    :type verbose: bool
 63    """
 64    # Load PDB data
 65    if percentile > 0:
 66        PDB = pp.DisulfideLoader(verbose=verbose, percentile=percentile)
 67    else:
 68        PDB = pp.Load_PDB_SS(verbose=verbose, subset=False)
 69
 70    # Create plot based on type
 71    if plot_type.lower() == "leftright":
 72        PDB.plot_3d_hexbin_leftright(
 73            scaling=scaling,
 74            width=width,
 75            height=height,
 76            gridsize=gridsize,
 77            column1=column1,
 78            column2=column2,
 79            title=title,
 80        )
 81    elif plot_type.lower() == "df":
 82        pp.DisulfideVisualization.plot_3d_hexbin_df(
 83            df=PDB.TorsionDF,
 84            column1=column1,
 85            column2=column2,
 86            width=width,
 87            height=height,
 88            gridsize=gridsize,
 89            scaling=scaling,
 90            title=title,
 91        )
 92    else:
 93        raise ValueError(f"Unsupported plot type: {plot_type}. Use 'leftright' or 'df'")
 94
 95
 96def main():
 97    """Main function to parse arguments and create hexbin plot."""
 98    parser = argparse.ArgumentParser(description="Create hexbin plots with proteusPy")
 99    parser.add_argument(
100        "plot_type", choices=["leftright", "df"], help="Type of hexbin plot to create"
101    )
102    parser.add_argument(
103        "column1",
104        choices=["chi1", "chi2", "chi3", "chi4", "chi5", "energy", "rho"],
105        help="First column name for plotting",
106    )
107    parser.add_argument(
108        "column2",
109        choices=["chi1", "chi2", "chi3", "chi4", "chi5", "energy", "rho"],
110        help="Second column name for plotting",
111    )
112    parser.add_argument(
113        "--width", type=int, default=1024, help="Plot width in pixels (default: 1024)"
114    )
115    parser.add_argument(
116        "--height", type=int, default=1024, help="Plot height in pixels (default: 1024)"
117    )
118    parser.add_argument(
119        "--gridsize",
120        type=int,
121        default=80,
122        help="Number of hexagons in grid (default: 100)",
123    )
124    parser.add_argument(
125        "--scaling",
126        default="sqrt",
127        help="Scaling method (default: sqrt)",
128        choices=["sqrt", "linear", "log", "power"],
129    )
130    parser.add_argument(
131        "--percentile",
132        type=float,
133        default=-1.0,
134        help="Percentile cutoff to build the dataset (default: -1.0)",
135    )
136    parser.add_argument(
137        "--log-file",
138        default="hexbin_plot.log",
139        help="Output log file name (default: hexbin_plot.log)",
140    )
141    parser.add_argument(
142        "--log-level",
143        default="INFO",
144        choices=["DEBUG", "INFO", "WARNING", "ERROR"],
145        help="Logging level (default: INFO)",
146    )
147    parser.add_argument(
148        "--verbose", action="store_true", help="Enable verbose output (default: False)"
149    )
150
151    args = parser.parse_args()
152
153    # Setup environment and logging
154    pp.set_pyvista_theme("auto")
155    logger = setup_logging(args.log_file, args.log_level)
156
157    try:
158        create_hexbin_plot(
159            plot_type=args.plot_type,
160            column1=args.column1,
161            column2=args.column2,
162            width=args.width,
163            height=args.height,
164            gridsize=args.gridsize,
165            scaling=args.scaling,
166            percentile=args.percentile,
167            verbose=args.verbose,
168        )
169        logger.info("Plot created successfully")
170    except ValueError as e:
171        logger.error("Error creating plot: %s", e)
172        sys.exit(1)
173
174
175if __name__ == "__main__":
176    main()
177    sys.exit(0)