annotate COBRAxy/utils/general_utils.py @ 454:3654c08668f1 draft default tip

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author francesco_lapi
date Thu, 11 Sep 2025 21:02:09 +0000
parents 4a385fdb9e58
children
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1 import math
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2 import re
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3 import sys
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4 import csv
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5 import pickle
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6 import lxml.etree as ET
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7
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8 from enum import Enum
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9 from itertools import count
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10 from typing import Any, Callable, Dict, Generic, List, Literal, Optional, TypeVar, Union, Set, Tuple
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11
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12 import pandas as pd
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13 import cobra
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14 from cobra import Model as cobraModel, Reaction, Metabolite
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15
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16 import zipfile
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17 import gzip
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18 import bz2
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19 from io import StringIO
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20
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22
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23 class ValueErr(Exception):
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24 def __init__(self, param_name, expected, actual):
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25 super().__init__(f"Invalid value for {param_name}: expected {expected}, got {actual}")
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26
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27 class PathErr(Exception):
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28 def __init__(self, path, message):
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29 super().__init__(f"Path error for '{path}': {message}")
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30
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31 class FileFormat(Enum):
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32 """
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33 Encodes possible file extensions to conditionally save data in a different format.
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34 """
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35 DAT = ("dat",) # this is how galaxy treats all your files!
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36 CSV = ("csv",) # this is how most editable input data is written
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37 TSV = ("tsv",) # this is how most editable input data is ACTUALLY written TODO:more support pls!!
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38 SVG = ("svg",) # this is how most metabolic maps are written
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39 PNG = ("png",) # this is a common output format for images (such as metabolic maps)
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40 PDF = ("pdf",) # this is also a common output format for images, as it's required in publications.
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41
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42 # Updated to include compressed variants
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43 XML = ("xml", "xml.gz", "xml.zip", "xml.bz2") # SBML files are XML files, sometimes compressed
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44 JSON = ("json", "json.gz", "json.zip", "json.bz2") # COBRA models can be stored as JSON files, sometimes compressed
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45 MAT = ("mat", "mat.gz", "mat.zip", "mat.bz2") # COBRA models can be stored as MAT files, sometimes compressed
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46 YML = ("yml", "yml.gz", "yml.zip", "yml.bz2") # COBRA models can be stored as YML files, sometimes compressed
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47
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48 TXT = ("txt",) # this is how most output data is written
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49 PICKLE = ("pickle", "pk", "p") # this is how all runtime data structures are saved
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50
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51 def __init__(self, *extensions):
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52 self.extensions = extensions
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53 # Store original extension when set via fromExt
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54 self._original_extension = None
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55
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56 @classmethod
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57 def fromExt(cls, ext: str) -> "FileFormat":
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58 """
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59 Converts a file extension string to a FileFormat instance.
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60 Args:
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61 ext : The file extension as a string.
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62 Returns:
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63 FileFormat: The FileFormat instance corresponding to the file extension.
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64 """
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65 variantName = ext.upper()
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66 if variantName in FileFormat.__members__:
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67 instance = FileFormat[variantName]
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68 instance._original_extension = ext
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69 return instance
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70
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71 variantName = ext.lower()
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72 for member in cls:
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73 if variantName in member.value:
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74 # Create a copy-like behavior by storing the original extension
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75 member._original_extension = ext
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76 return member
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77
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78 raise ValueErr("ext", "a valid FileFormat file extension", ext)
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79
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80 def __str__(self) -> str:
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81 """
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82 (Private) converts to str representation. Good practice for usage with argparse.
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83 Returns:
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84 str : the string representation of the file extension.
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85 """
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86 # If we have an original extension stored (for compressed files only), use it
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87 if hasattr(self, '_original_extension') and self._original_extension:
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88 return self._original_extension
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89
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90 # For XML, JSON, MAT and YML without original extension, use the base extension
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91 if self == FileFormat.XML:
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92 return "xml"
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93 elif self == FileFormat.JSON:
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94 return "json"
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95 elif self == FileFormat.MAT:
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96 return "mat"
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97 elif self == FileFormat.YML:
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98 return "yml"
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99
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100 return self.value[-1]
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101
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102 class FilePath():
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103 """
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104 Represents a file path. View this as an attempt to standardize file-related operations by expecting
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105 values of this type in any process requesting a file path.
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106 """
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107 def __init__(self, filePath: str, ext: FileFormat, *, prefix="") -> None:
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108 """
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109 (Private) Initializes an instance of FilePath.
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110 Args:
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111 path : the end of the path, containing the file name.
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112 ext : the file's extension.
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113 prefix : anything before path, if the last '/' isn't there it's added by the code.
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114 Returns:
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115 None : practically, a FilePath instance.
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116 """
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117 self.ext = ext
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118 self.filePath = filePath
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119
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120 if prefix and prefix[-1] != '/':
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121 prefix += '/'
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122 self.prefix = prefix
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123
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124 @classmethod
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125 def fromStrPath(cls, path: str) -> "FilePath":
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126 """
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127 Factory method to parse a string from which to obtain, if possible, a valid FilePath instance.
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128 It detects double extensions such as .json.gz and .xml.bz2, which are common in COBRA models.
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129 These double extensions are not supported for other file types such as .csv.
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130 Args:
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131 path : the string containing the path
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132 Raises:
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133 PathErr : if the provided string doesn't represent a valid path.
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134 Returns:
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135 FilePath : the constructed instance.
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136 """
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137 result = re.search(r"^(?P<prefix>.*\/)?(?P<name>.*)\.(?P<ext>[^.]*)$", path)
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138 if not result or not result["name"] or not result["ext"]:
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139 raise PathErr(path, "cannot recognize folder structure or extension in path")
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140
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141 prefix = result["prefix"] if result["prefix"] else ""
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142 name, ext = result["name"], result["ext"]
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143
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144 # Check for double extensions (json.gz, xml.zip, etc.)
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145 parts = path.split(".")
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146 if len(parts) >= 3:
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147 penultimate = parts[-2]
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148 last = parts[-1]
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149 double_ext = f"{penultimate}.{last}"
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150
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151 # Try the double extension first
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152 try:
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153 ext_format = FileFormat.fromExt(double_ext)
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154 name = ".".join(parts[:-2])
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155 # Extract prefix if it exists
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156 if '/' in name:
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157 prefix = name[:name.rfind('/') + 1]
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158 name = name[name.rfind('/') + 1:]
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159 return cls(name, ext_format, prefix=prefix)
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160 except ValueErr:
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161 # If double extension doesn't work, fall back to single extension
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162 pass
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163
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164 # Single extension fallback (original logic)
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165 try:
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166 ext_format = FileFormat.fromExt(ext)
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167 return cls(name, ext_format, prefix=prefix)
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168 except ValueErr:
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169 raise PathErr(path, f"unsupported file extension: {ext}")
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170
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171 def show(self) -> str:
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172 """
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173 Shows the path as a string.
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174 Returns:
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175 str : the path shown as a string.
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176 """
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177 return f"{self.prefix}{self.filePath}.{self.ext}"
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178
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179 def __str__(self) -> str:
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180 return self.show()
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181
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182 # ERRORS
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183 def terminate(msg :str) -> None:
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184 """
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185 Terminate the execution of the script with an error message.
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186
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187 Args:
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188 msg (str): The error message to be displayed.
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189
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190 Returns:
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191 None
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192 """
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193 sys.exit(f"Execution aborted: {msg}\n")
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194
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195 def logWarning(msg :str, loggerPath :str) -> None:
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196 """
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197 Log a warning message to an output log file and print it to the console. The final period and a
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198 newline is added by the function.
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199
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200 Args:
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201 s (str): The warning message to be logged and printed.
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202 loggerPath : The file path of the output log file. Given as a string, parsed to a FilePath and
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203 immediately read back (beware relative expensive operation, log with caution).
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204
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205 Returns:
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206 None
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207 """
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208 # building the path and then reading it immediately seems useless, but it's actually a way of
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209 # validating that reduces repetition on the caller's side. Besides, logging a message by writing
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210 # to a file is supposed to be computationally expensive anyway, so this is also a good deterrent from
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211 # mindlessly logging whenever something comes up, log at the very end and tell the user everything
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212 # that went wrong. If you don't like it: implement a persistent runtime buffer that gets dumped to
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213 # the file only at the end of the program's execution.
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214 with open(FilePath.fromStrPath(loggerPath).show(), 'a') as log: log.write(f"{msg}.\n")
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215
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216 class CustomErr(Exception):
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217 """
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218 Custom error class to handle exceptions in a structured way, with a unique identifier and a message.
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219 """
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220 __idGenerator = count()
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221 errName = "Custom Error"
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222 def __init__(self, msg :str, details = "", explicitErrCode = -1) -> None:
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223 """
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224 (Private) Initializes an instance of CustomErr.
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225
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226 Args:
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227 msg (str): Error message to be displayed.
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228 details (str): Informs the user more about the error encountered. Defaults to "".
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229 explicitErrCode (int): Explicit error code to be used. Defaults to -1.
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230
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231 Returns:
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232 None : practically, a CustomErr instance.
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233 """
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234 self.msg = msg
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235 self.details = details
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236
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237 self.id = max(explicitErrCode, next(CustomErr.__idGenerator))
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238
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239 def throw(self, loggerPath = "") -> None:
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240 """
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241 Raises the current CustomErr instance, logging a warning message before doing so.
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242
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243 Raises:
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244 self: The current CustomErr instance.
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245
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246 Returns:
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247 None
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248 """
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249 if loggerPath: logWarning(str(self), loggerPath)
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250 raise self
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251
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252 def abort(self) -> None:
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253 """
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254 Aborts the execution of the script.
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255
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256 Returns:
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257 None
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258 """
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259 terminate(str(self))
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260
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261 def __str__(self) -> str:
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262 """
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263 (Private) Returns a string representing the current CustomErr instance.
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264
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265 Returns:
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266 str: A string representing the current CustomErr instance.
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267 """
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268 return f"{CustomErr.errName} #{self.id}: {self.msg}, {self.details}."
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269
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270 class ArgsErr(CustomErr):
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271 """
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272 CustomErr subclass for UI arguments errors.
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273 """
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274 errName = "Args Error"
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275 def __init__(self, argName :str, expected :Any, actual :Any, msg = "no further details provided") -> None:
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276 super().__init__(f"argument \"{argName}\" expected {expected} but got {actual}", msg)
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277
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278 class DataErr(CustomErr):
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279 """
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280 CustomErr subclass for data formatting errors.
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281 """
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282 errName = "Data Format Error"
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283 def __init__(self, fileName :str, msg = "no further details provided") -> None:
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284 super().__init__(f"file \"{fileName}\" contains malformed data", msg)
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285
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286 class PathErr(CustomErr):
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287 """
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288 CustomErr subclass for filepath formatting errors.
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289 """
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290 errName = "Path Error"
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291 def __init__(self, path :FilePath, msg = "no further details provided") -> None:
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292 super().__init__(f"path \"{path}\" is invalid", msg)
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293
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294 class ValueErr(CustomErr):
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295 """
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296 CustomErr subclass for any value error.
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297 """
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298 errName = "Value Error"
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299 def __init__(self, valueName: str, expected :Any, actual :Any, msg = "no further details provided") -> None:
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300 super().__init__("value " + f"\"{valueName}\" " * bool(valueName) + f"was supposed to be {expected}, but got {actual} instead", msg)
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301
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302 # RESULT
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303 T = TypeVar('T')
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304 E = TypeVar('E', bound = CustomErr) # should bind to Result.ResultErr but python happened!
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305 class Result(Generic[T, E]):
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306 class ResultErr(CustomErr):
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307 """
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308 CustomErr subclass for all Result errors.
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309 """
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310 errName = "Result Error"
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311 def __init__(self, msg = "no further details provided") -> None:
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312 super().__init__(msg)
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313 """
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314 Class to handle the result of an operation, with a value and a boolean flag to indicate
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315 whether the operation was successful or not.
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316 """
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317 def __init__(self, value :Union[T, E], isOk :bool) -> None:
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318 """
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319 (Private) Initializes an instance of Result.
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320
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321 Args:
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322 value (Union[T, E]): The value to be stored in the Result instance.
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323 isOk (bool): A boolean flag to indicate whether the operation was successful or not.
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324
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325 Returns:
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326 None : practically, a Result instance.
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327 """
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328 self.isOk = isOk
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329 self.isErr = not isOk
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330 self.value = value
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331
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332 @classmethod
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333 def Ok(cls, value :T) -> "Result":
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334 """
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335 Constructs a new Result instance with a successful operation.
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336
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337 Args:
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338 value (T): The value to be stored in the Result instance, set as successful.
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339
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340 Returns:
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341 Result: A new Result instance with a successful operation.
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342 """
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343 return Result(value, isOk = True)
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344
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345 @classmethod
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346 def Err(cls, value :E) -> "Result":
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347 """
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348 Constructs a new Result instance with a failed operation.
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349
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350 Args:
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351 value (E): The value to be stored in the Result instance, set as failed.
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352
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353 Returns:
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354 Result: A new Result instance with a failed operation.
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355 """
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356 return Result(value, isOk = False)
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357
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358 def unwrap(self) -> T:
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359 """
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360 Unwraps the value of the Result instance, if the operation was successful.
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361
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362 Raises:
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363 ResultErr: If the operation was not successful.
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364
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365 Returns:
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366 T: The value of the Result instance, if the operation was successful.
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367 """
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368 if self.isOk: return self.value
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369 raise Result.ResultErr(f"Unwrapped Result.Err : {self.value}")
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370
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371 def unwrapOr(self, default :T) -> T:
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372 """
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373 Unwraps the value of the Result instance, if the operation was successful, otherwise
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374 it returns a default value.
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375
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376 Args:
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377 default (T): The default value to be returned if the operation was not successful.
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378
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379 Returns:
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380 T: The value of the Result instance, if the operation was successful,
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381 otherwise the default value.
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382 """
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383 return self.value if self.isOk else default
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384
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385 def expect(self, err :"Result.ResultErr") -> T:
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386 """
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387 Expects that the value of the Result instance is successful, otherwise it raises an error.
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388
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389 Args:
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390 err (Exception): The error to be raised if the operation was not successful.
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391
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392 Raises:
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393 err: The error raised if the operation was not successful.
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394
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395 Returns:
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396 T: The value of the Result instance, if the operation was successful.
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397 """
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398 if self.isOk: return self.value
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399 raise err
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diff changeset
400
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401 U = TypeVar("U")
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parents: 391
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402 def map(self, mapper: Callable[[T], U]) -> "Result[U, E]":
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parents: 391
diff changeset
403 """
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parents: 391
diff changeset
404 Maps the value of the current Result to whatever is returned by the mapper function.
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parents: 391
diff changeset
405 If the Result contained an unsuccessful operation to begin with it remains unchanged
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parents: 391
diff changeset
406 (a reference to the current instance is returned).
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parents: 391
diff changeset
407 If the mapper function panics the returned result instance will be of the error kind.
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parents: 391
diff changeset
408
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diff changeset
409 Args:
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parents: 391
diff changeset
410 mapper (Callable[[T], U]): The mapper operation to be applied to the Result value.
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parents: 391
diff changeset
411
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412 Returns:
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diff changeset
413 Result[U, E]: The result of the mapper operation applied to the Result value.
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parents: 391
diff changeset
414 """
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parents: 391
diff changeset
415 if self.isErr: return self
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parents: 391
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416 try: return Result.Ok(mapper(self.value))
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parents: 391
diff changeset
417 except Exception as e: return Result.Err(e)
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parents: 391
diff changeset
418
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419 D = TypeVar("D", bound = "Result.ResultErr")
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420 def mapErr(self, mapper :Callable[[E], D]) -> "Result[T, D]":
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diff changeset
421 """
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parents: 391
diff changeset
422 Maps the error of the current Result to whatever is returned by the mapper function.
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parents: 391
diff changeset
423 If the Result contained a successful operation it remains unchanged
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diff changeset
424 (a reference to the current instance is returned).
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parents: 391
diff changeset
425 If the mapper function panics this method does as well.
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parents: 391
diff changeset
426
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diff changeset
427 Args:
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diff changeset
428 mapper (Callable[[E], D]): The mapper operation to be applied to the Result error.
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parents: 391
diff changeset
429
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430 Returns:
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diff changeset
431 Result[U, E]: The result of the mapper operation applied to the Result error.
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diff changeset
432 """
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433 if self.isOk: return self
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diff changeset
434 return Result.Err(mapper(self.value))
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diff changeset
435
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diff changeset
436 def __str__(self):
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437 return f"Result::{'Ok' if self.isOk else 'Err'}({self.value})"
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parents: 391
diff changeset
438
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diff changeset
439 # FILES
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440 def read_dataset(path :FilePath, datasetName = "Dataset (not actual file name!)") -> pd.DataFrame:
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parents: 391
diff changeset
441 """
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diff changeset
442 Reads a .csv or .tsv file and returns it as a Pandas DataFrame.
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parents: 391
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443
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444 Args:
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diff changeset
445 path : the path to the dataset file.
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446 datasetName : the name of the dataset.
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447
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448 Raises:
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449 DataErr: If anything goes wrong when trying to open the file, if pandas thinks the dataset is empty or if
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parents: 391
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450 it has less than 2 columns.
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parents: 391
diff changeset
451
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452 Returns:
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453 pandas.DataFrame: The dataset loaded as a Pandas DataFrame.
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parents: 391
diff changeset
454 """
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diff changeset
455 # I advise against the use of this function. This is an attempt at standardizing bad legacy code rather than
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456 # removing / replacing it to avoid introducing as many bugs as possible in the tools still relying on this code.
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parents: 391
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457 # First off, this is not the best way to distinguish between .csv and .tsv files and Galaxy itself makes it really
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diff changeset
458 # hard to implement anything better. Also, this function's name advertizes it as a dataset-specific operation and
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459 # contains dubious responsibility (how many columns..) while being a file-opening function instead. My suggestion is
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diff changeset
460 # TODO: stop using dataframes ever at all in anything and find a way to have tight control over file extensions.
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parents: 391
diff changeset
461 try: dataset = pd.read_csv(path.show(), sep = '\t', header = None, engine = "python")
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parents: 391
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462 except:
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diff changeset
463 try: dataset = pd.read_csv(path.show(), sep = ',', header = 0, engine = "python")
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parents: 391
diff changeset
464 except Exception as err: raise DataErr(datasetName, f"encountered empty or wrongly formatted data: {err}")
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parents: 391
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465
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466 if len(dataset.columns) < 2: raise DataErr(datasetName, "a dataset is always meant to have at least 2 columns")
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467 return dataset
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diff changeset
468
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diff changeset
469 def readPickle(path :FilePath) -> Any:
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parents: 391
diff changeset
470 """
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parents: 391
diff changeset
471 Reads the contents of a .pickle file, which needs to exist at the given path.
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parents: 391
diff changeset
472
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diff changeset
473 Args:
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parents: 391
diff changeset
474 path : the path to the .pickle file.
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parents: 391
diff changeset
475
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parents: 391
diff changeset
476 Returns:
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parents: 391
diff changeset
477 Any : the data inside a pickle file, could be anything.
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parents: 391
diff changeset
478 """
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parents: 391
diff changeset
479 with open(path.show(), "rb") as fd: return pickle.load(fd)
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parents: 391
diff changeset
480
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diff changeset
481 def writePickle(path :FilePath, data :Any) -> None:
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parents: 391
diff changeset
482 """
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francesco_lapi
parents: 391
diff changeset
483 Saves any data in a .pickle file, created at the given path.
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parents: 391
diff changeset
484
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parents: 391
diff changeset
485 Args:
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parents: 391
diff changeset
486 path : the path to the .pickle file.
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parents: 391
diff changeset
487 data : the data to be written to the file.
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parents: 391
diff changeset
488
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parents: 391
diff changeset
489 Returns:
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parents: 391
diff changeset
490 None
f73d57641124 Uploaded
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parents: 391
diff changeset
491 """
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parents: 391
diff changeset
492 with open(path.show(), "wb") as fd: pickle.dump(data, fd)
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francesco_lapi
parents: 391
diff changeset
493
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parents: 391
diff changeset
494 def readCsv(path :FilePath, delimiter = ',', *, skipHeader = True) -> List[List[str]]:
f73d57641124 Uploaded
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parents: 391
diff changeset
495 """
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francesco_lapi
parents: 391
diff changeset
496 Reads the contents of a .csv file, which needs to exist at the given path.
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francesco_lapi
parents: 391
diff changeset
497
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parents: 391
diff changeset
498 Args:
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parents: 391
diff changeset
499 path : the path to the .csv file.
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parents: 391
diff changeset
500 delimiter : allows other subformats such as .tsv to be opened by the same method (\\t delimiter).
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parents: 391
diff changeset
501 skipHeader : whether the first row of the file is a header and should be skipped.
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parents: 391
diff changeset
502
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diff changeset
503 Returns:
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parents: 391
diff changeset
504 List[List[str]] : list of rows from the file, each parsed as a list of strings originally separated by commas.
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parents: 391
diff changeset
505 """
f73d57641124 Uploaded
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parents: 391
diff changeset
506 with open(path.show(), "r", newline = "") as fd: return list(csv.reader(fd, delimiter = delimiter))[skipHeader:]
f73d57641124 Uploaded
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parents: 391
diff changeset
507
427
4a385fdb9e58 Uploaded
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parents: 419
diff changeset
508 def findIdxByName(header: List[str], name: str, colName="name") -> Optional[int]:
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
509 """
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
510 Find the indices of the 'ReactionID' column and a user-specified column name
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
511 within the header row of a tabular file.
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
512
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
513 Args:
4a385fdb9e58 Uploaded
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parents: 419
diff changeset
514 header (List[str]): The header row, as a list of column names.
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
515 name (str): The name of the column to look for (e.g. 'GPR').
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
516 colName (str, optional): Label used in error messages for clarity. Defaults to "name".
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
517
4a385fdb9e58 Uploaded
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parents: 419
diff changeset
518 Returns:
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
519 Tuple[int, int]: A tuple containing:
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
520 - The index of the 'ReactionID' column.
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francesco_lapi
parents: 419
diff changeset
521 - The index of the requested column `name`.
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
522
4a385fdb9e58 Uploaded
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parents: 419
diff changeset
523 Raises:
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
524 ValueError: If 'ReactionID' or the requested column `name` is not found in the header.
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
525
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
526 Notes:
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
527 Both 'ReactionID' and the requested column are mandatory for downstream processing.
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
528 """
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
529
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
530 col_index = {col_name: idx for idx, col_name in enumerate(header)}
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
531
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
532 if name not in col_index or "ReactionID" not in col_index:
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
533 raise ValueError(f"Tabular file must contain 'ReactionID' and {name} columns.")
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
534
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
535 id_idx = col_index["ReactionID"]
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
536 idx_gpr = col_index[name]
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
537
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
538 return id_idx, idx_gpr
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
539
4a385fdb9e58 Uploaded
francesco_lapi
parents: 419
diff changeset
540
392
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
541 def readSvg(path :FilePath, customErr :Optional[Exception] = None) -> ET.ElementTree:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
542 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
543 Reads the contents of a .svg file, which needs to exist at the given path.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
544
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
545 Args:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
546 path : the path to the .svg file.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
547
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
548 Raises:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
549 DataErr : if the map is malformed.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
550
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
551 Returns:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
552 Any : the data inside a svg file, could be anything.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
553 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
554 try: return ET.parse(path.show())
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
555 except (ET.XMLSyntaxError, ET.XMLSchemaParseError) as err:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
556 raise customErr if customErr else err
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
557
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
558 def writeSvg(path :FilePath, data:ET.ElementTree) -> None:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
559 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
560 Saves svg data opened with lxml.etree in a .svg file, created at the given path.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
561
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
562 Args:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
563 path : the path to the .svg file.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
564 data : the data to be written to the file.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
565
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
566 Returns:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
567 None
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
568 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
569 with open(path.show(), "wb") as fd: fd.write(ET.tostring(data))
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
570
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
571 # UI ARGUMENTS
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
572 class Bool:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
573 def __init__(self, argName :str) -> None:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
574 self.argName = argName
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
575
f73d57641124 Uploaded
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parents: 391
diff changeset
576 def __call__(self, s :str) -> bool: return self.check(s)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
577
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
578 def check(self, s :str) -> bool:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
579 s = s.lower()
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
580 if s == "true" : return True
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
581 if s == "false": return False
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
582 raise ArgsErr(self.argName, "boolean string (true or false, not case sensitive)", f"\"{s}\"")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
583
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
584 class Float:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
585 def __init__(self, argName = "Dataset values, not an argument") -> None:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
586 self.argName = argName
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
587
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
588 def __call__(self, s :str) -> float: return self.check(s)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
589
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
590 def check(self, s :str) -> float:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
591 try: return float(s)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
592 except ValueError:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
593 s = s.lower()
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
594 if s == "nan" or s == "none": return math.nan
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
595 raise ArgsErr(self.argName, "numeric string or \"None\" or \"NaN\" (not case sensitive)", f"\"{s}\"")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
596
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
597 # MODELS
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
598 OldRule = List[Union[str, "OldRule"]]
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
599 class Model(Enum):
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
600 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
601 Represents a metabolic model, either custom or locally supported. Custom models don't point
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
602 to valid file paths.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
603 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
604
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
605 Recon = "Recon"
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
606 ENGRO2 = "ENGRO2"
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
607 ENGRO2_no_legend = "ENGRO2_no_legend"
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
608 HMRcore = "HMRcore"
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
609 HMRcore_no_legend = "HMRcore_no_legend"
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
610 Custom = "Custom" # Exists as a valid variant in the UI, but doesn't point to valid file paths.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
611
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
612 def __raiseMissingPathErr(self, path :Optional[FilePath]) -> None:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
613 if not path: raise PathErr("<<MISSING>>", "it's necessary to provide a custom path when retrieving files from a custom model")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
614
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
615 def getRules(self, toolDir :str, customPath :Optional[FilePath] = None) -> Dict[str, Dict[str, OldRule]]:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
616 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
617 Open "rules" file for this model.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
618
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
619 Returns:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
620 Dict[str, Dict[str, OldRule]] : the rules for this model.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
621 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
622 path = customPath if self is Model.Custom else FilePath(f"{self.name}_rules", FileFormat.PICKLE, prefix = f"{toolDir}/local/pickle files/")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
623 self.__raiseMissingPathErr(path)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
624 return readPickle(path)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
625
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
626 def getTranslator(self, toolDir :str, customPath :Optional[FilePath] = None) -> Dict[str, Dict[str, str]]:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
627 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
628 Open "gene translator (old: gene_in_rule)" file for this model.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
629
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
630 Returns:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
631 Dict[str, Dict[str, str]] : the translator dict for this model.
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
632 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
633 path = customPath if self is Model.Custom else FilePath(f"{self.name}_genes", FileFormat.PICKLE, prefix = f"{toolDir}/local/pickle files/")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
634 self.__raiseMissingPathErr(path)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
635 return readPickle(path)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
636
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
637 def getMap(self, toolDir = ".", customPath :Optional[FilePath] = None) -> ET.ElementTree:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
638 path = customPath if self is Model.Custom else FilePath(f"{self.name}_map", FileFormat.SVG, prefix = f"{toolDir}/local/svg metabolic maps/")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
639 self.__raiseMissingPathErr(path)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
640 return readSvg(path, customErr = DataErr(path, f"custom map in wrong format"))
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
641
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
642 def getCOBRAmodel(self, toolDir = ".", customPath :Optional[FilePath] = None, customExtension :Optional[FilePath]=None)->cobra.Model:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
643 if(self is Model.Custom):
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
644 return self.load_custom_model(customPath, customExtension)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
645 else:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
646 return cobra.io.read_sbml_model(FilePath(f"{self.name}", FileFormat.XML, prefix = f"{toolDir}/local/models/").show())
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
647
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
648 def load_custom_model(self, file_path :FilePath, ext :Optional[FileFormat] = None) -> cobra.Model:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
649 ext = ext if ext else file_path.ext
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
650 try:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
651 if str(ext) in FileFormat.XML.value:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
652 return cobra.io.read_sbml_model(file_path.show())
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
653
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
654 if str(ext) in FileFormat.JSON.value:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
655 # Compressed files are not automatically handled by cobra
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
656 if(ext == "json"):
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
657 return cobra.io.load_json_model(file_path.show())
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
658 else:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
659 return self.extract_model(file_path, ext, "json")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
660
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
661 if str(ext) in FileFormat.MAT.value:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
662 # Compressed files are not automatically handled by cobra
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
663 if(ext == "mat"):
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
664 return cobra.io.load_matlab_model(file_path.show())
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
665 else:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
666 return self.extract_model(file_path, ext, "mat")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
667
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
668 if str(ext) in FileFormat.YML.value:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
669 # Compressed files are not automatically handled by cobra
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
670 if(ext == "yml"):
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
671 return cobra.io.load_yaml_model(file_path.show())
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
672 else:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
673 return self.extract_model(file_path, ext, "yml")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
674
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
675 except Exception as e: raise DataErr(file_path, e.__str__())
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
676 raise DataErr(file_path,
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
677 f"Fomat \"{file_path.ext}\" is not recognized, only JSON, XML, MAT and YAML (.yml) files are supported.")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
678
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
679
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
680 def extract_model(self, file_path:FilePath, ext :FileFormat, model_encoding:Literal["json", "mat", "yml"]) -> cobra.Model:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
681 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
682 Extract JSON, MAT and YAML COBRA model from a compressed file (zip, gz, bz2).
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
683
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
684 Args:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
685 file_path: File path of the model
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
686 ext: File extensions of class FileFormat (should be .zip, .gz or .bz2)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
687
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
688 Returns:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
689 cobra.Model: COBRApy model
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
690
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
691 Raises:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
692 Exception: Extraction errors
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
693 """
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
694 ext_str = str(ext)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
695
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
696 try:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
697 if '.zip' in ext_str:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
698 with zipfile.ZipFile(file_path.show(), 'r') as zip_ref:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
699 with zip_ref.open(zip_ref.namelist()[0]) as json_file:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
700 content = json_file.read().decode('utf-8')
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
701 if model_encoding == "json":
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
702 return cobra.io.load_json_model(StringIO(content))
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
703 elif model_encoding == "mat":
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
704 return cobra.io.load_matlab_model(StringIO(content))
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
705 elif model_encoding == "yml":
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
706 return cobra.io.load_yaml_model(StringIO(content))
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
707 else:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
708 raise ValueError(f"Unsupported model encoding: {model_encoding}. Supported: json, mat, yml")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
709 elif '.gz' in ext_str:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
710 with gzip.open(file_path.show(), 'rt', encoding='utf-8') as gz_ref:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
711 if model_encoding == "json":
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
712 return cobra.io.load_json_model(gz_ref)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
713 elif model_encoding == "mat":
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
714 return cobra.io.load_matlab_model(gz_ref)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
715 elif model_encoding == "yml":
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
716 return cobra.io.load_yaml_model(gz_ref)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
717 else:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
718 raise ValueError(f"Unsupported model encoding: {model_encoding}. Supported: json, mat, yml")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
719 elif '.bz2' in ext_str:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
720 with bz2.open(file_path.show(), 'rt', encoding='utf-8') as bz2_ref:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
721 if model_encoding == "json":
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
722 return cobra.io.load_json_model(bz2_ref)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
723 elif model_encoding == "mat":
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
724 return cobra.io.load_matlab_model(bz2_ref)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
725 elif model_encoding == "yml":
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
726 return cobra.io.load_yaml_model(bz2_ref)
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
727 else:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
728 raise ValueError(f"Unsupported model encoding: {model_encoding}. Supported: json, mat, yml")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
729 else:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
730 raise ValueError(f"Compression format not supported: {ext_str}. Supported: .zip, .gz and .bz2")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
731
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
732 except Exception as e:
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
733 raise Exception(f"Error during model extraction: {str(e)}")
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
734
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
735
f73d57641124 Uploaded
francesco_lapi
parents: 391
diff changeset
736
394
a0b53ccc73a8 Uploaded
francesco_lapi
parents: 392
diff changeset
737 def __str__(self) -> str: return self.value
a0b53ccc73a8 Uploaded
francesco_lapi
parents: 392
diff changeset
738
a0b53ccc73a8 Uploaded
francesco_lapi
parents: 392
diff changeset
739