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.
  6Last revision: 2025-03-26
  7"""
  8
  9# pylint: disable=c0103
 10
 11import argparse
 12import logging
 13import sys
 14
 15import proteusPy as pp
 16
 17
 18def setup_logging(log_file: str, log_level: str = "INFO") -> logging.Logger:
 19    """
 20    Set up logging configuration.
 21
 22    :param log_file: Output log file name
 23    :param log_level: Logging level (default: "INFO")
 24    :return: Configured logger instance
 25    """
 26    pp.configure_master_logger(log_file)
 27    pp.set_logger_level_for_module("proteusPy", getattr(logging, log_level.upper()))
 28    return pp.create_logger(__name__)
 29
 30
 31def create_hexbin_plot(
 32    plot_type: str = "df",
 33    column1: str = "chi2",
 34    column2: str = "chi4",
 35    width: int = 1024,
 36    height: int = 1024,
 37    gridsize: int = 100,
 38    scaling: str = "sqrt",
 39    percentile: float = None,
 40    verbose: bool = False,
 41    title: str = None,
 42) -> None:
 43    """
 44    Create a hexbin plot with specified parameters.
 45
 46    :param plot_type: Type of hexbin plot ('leftright' or 'df')
 47    :type plot_type: str
 48    :param column1: First column name for plotting
 49    :type column1: str
 50    :param column2: Second column name for plotting
 51    :type column2: str
 52    :param width: Plot width in pixels (default: 1024)
 53    :type width: int
 54    :param height: Plot height in pixels (default: 1024)
 55    :type height: int
 56    :param gridsize: Number of hexagons in grid (default: 100)
 57    :type gridsize: int
 58    :param scaling: Scaling method ('sqrt', 'linear', etc.) (default: 'sqrt')
 59    :type scaling: str
 60    :param percentile: Cutoff value for data loading (default: None)
 61    :type percentile: float
 62    :param verbose: Enable verbose output (default: False)
 63    :type verbose: bool
 64    """
 65    # Load PDB data
 66    if percentile > 0:
 67        PDB = pp.DisulfideLoader(verbose=verbose, percentile=percentile)
 68    else:
 69        PDB = pp.Load_PDB_SS(verbose=verbose, subset=False)
 70
 71    # Create plot based on type
 72    if plot_type.lower() == "leftright":
 73        PDB.plot_3d_hexbin_leftright(
 74            scaling=scaling,
 75            width=width,
 76            height=height,
 77            gridsize=gridsize,
 78            column1=column1,
 79            column2=column2,
 80            title=title,
 81        )
 82    elif plot_type.lower() == "df":
 83        pp.DisulfideVisualization.plot_3d_hexbin_df(
 84            df=PDB.TorsionDF,
 85            column1=column1,
 86            column2=column2,
 87            width=width,
 88            height=height,
 89            gridsize=gridsize,
 90            scaling=scaling,
 91            title=title,
 92        )
 93    else:
 94        raise ValueError(f"Unsupported plot type: {plot_type}. Use 'leftright' or 'df'")
 95
 96
 97def main():
 98    """Main function to parse arguments and create hexbin plot."""
 99    parser = argparse.ArgumentParser(description="Create hexbin plots with proteusPy")
100    parser.add_argument(
101        "plot_type", choices=["leftright", "df"], help="Type of hexbin plot to create"
102    )
103    parser.add_argument(
104        "column1",
105        choices=["chi1", "chi2", "chi3", "chi4", "chi5", "energy", "rho"],
106        help="First column name for plotting",
107    )
108    parser.add_argument(
109        "column2",
110        choices=["chi1", "chi2", "chi3", "chi4", "chi5", "energy", "rho"],
111        help="Second column name for plotting",
112    )
113    parser.add_argument(
114        "--width", type=int, default=1024, help="Plot width in pixels (default: 1024)"
115    )
116    parser.add_argument(
117        "--height", type=int, default=1024, help="Plot height in pixels (default: 1024)"
118    )
119    parser.add_argument(
120        "--gridsize",
121        type=int,
122        default=80,
123        help="Number of hexagons in grid (default: 100)",
124    )
125    parser.add_argument(
126        "--scaling",
127        default="sqrt",
128        help="Scaling method (default: sqrt)",
129        choices=["sqrt", "linear", "log", "power"],
130    )
131    parser.add_argument(
132        "--percentile",
133        type=float,
134        default=-1.0,
135        help="Percentile cutoff to build the dataset (default: -1.0)",
136    )
137    parser.add_argument(
138        "--log-file",
139        default="hexbin_plot.log",
140        help="Output log file name (default: hexbin_plot.log)",
141    )
142    parser.add_argument(
143        "--log-level",
144        default="INFO",
145        choices=["DEBUG", "INFO", "WARNING", "ERROR"],
146        help="Logging level (default: INFO)",
147    )
148    parser.add_argument(
149        "--verbose", action="store_true", help="Enable verbose output (default: False)"
150    )
151
152    args = parser.parse_args()
153
154    # Setup environment and logging
155    pp.set_pyvista_theme("auto")
156    logger = setup_logging(args.log_file, args.log_level)
157
158    try:
159        create_hexbin_plot(
160            plot_type=args.plot_type,
161            column1=args.column1,
162            column2=args.column2,
163            width=args.width,
164            height=args.height,
165            gridsize=args.gridsize,
166            scaling=args.scaling,
167            percentile=args.percentile,
168            verbose=args.verbose,
169        )
170        logger.info("Plot created successfully")
171    except ValueError as e:
172        logger.error("Error creating plot: %s", e)
173        sys.exit(1)
174
175
176if __name__ == "__main__":
177    main()
178    sys.exit(0)