masster 0.2.5__py3-none-any.whl → 0.3.0__py3-none-any.whl

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Files changed (55) hide show
  1. masster/__init__.py +27 -27
  2. masster/_version.py +17 -17
  3. masster/chromatogram.py +497 -503
  4. masster/data/examples/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.featureXML +199787 -0
  5. masster/data/examples/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.sample5 +0 -0
  6. masster/logger.py +318 -244
  7. masster/sample/__init__.py +9 -9
  8. masster/sample/defaults/__init__.py +15 -15
  9. masster/sample/defaults/find_adducts_def.py +325 -325
  10. masster/sample/defaults/find_features_def.py +366 -366
  11. masster/sample/defaults/find_ms2_def.py +285 -285
  12. masster/sample/defaults/get_spectrum_def.py +314 -318
  13. masster/sample/defaults/sample_def.py +374 -378
  14. masster/sample/h5.py +1321 -1297
  15. masster/sample/helpers.py +833 -364
  16. masster/sample/lib.py +762 -0
  17. masster/sample/load.py +1220 -1187
  18. masster/sample/parameters.py +131 -131
  19. masster/sample/plot.py +1610 -1622
  20. masster/sample/processing.py +1402 -1416
  21. masster/sample/quant.py +209 -0
  22. masster/sample/sample.py +391 -387
  23. masster/sample/sample5_schema.json +181 -181
  24. masster/sample/save.py +737 -736
  25. masster/sample/sciex.py +1213 -0
  26. masster/spectrum.py +1287 -1319
  27. masster/study/__init__.py +9 -9
  28. masster/study/defaults/__init__.py +21 -19
  29. masster/study/defaults/align_def.py +267 -267
  30. masster/study/defaults/export_def.py +41 -40
  31. masster/study/defaults/fill_chrom_def.py +264 -264
  32. masster/study/defaults/fill_def.py +260 -0
  33. masster/study/defaults/find_consensus_def.py +256 -256
  34. masster/study/defaults/find_ms2_def.py +163 -163
  35. masster/study/defaults/integrate_chrom_def.py +225 -225
  36. masster/study/defaults/integrate_def.py +221 -0
  37. masster/study/defaults/merge_def.py +256 -0
  38. masster/study/defaults/study_def.py +272 -269
  39. masster/study/export.py +674 -287
  40. masster/study/h5.py +1398 -886
  41. masster/study/helpers.py +1650 -433
  42. masster/study/helpers_optimized.py +317 -0
  43. masster/study/load.py +1201 -1078
  44. masster/study/parameters.py +99 -99
  45. masster/study/plot.py +632 -645
  46. masster/study/processing.py +1057 -1046
  47. masster/study/save.py +149 -134
  48. masster/study/study.py +606 -522
  49. masster/study/study5_schema.json +247 -241
  50. {masster-0.2.5.dist-info → masster-0.3.0.dist-info}/METADATA +15 -10
  51. masster-0.3.0.dist-info/RECORD +59 -0
  52. {masster-0.2.5.dist-info → masster-0.3.0.dist-info}/licenses/LICENSE +661 -661
  53. masster-0.2.5.dist-info/RECORD +0 -50
  54. {masster-0.2.5.dist-info → masster-0.3.0.dist-info}/WHEEL +0 -0
  55. {masster-0.2.5.dist-info → masster-0.3.0.dist-info}/entry_points.txt +0 -0
@@ -1,163 +1,163 @@
1
- """Parameter class for Study find_ms2 method."""
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-
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- from dataclasses import dataclass, field
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- from typing import Any
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-
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- # Note: find_ms2 in Study class takes no parameters, but we create this for consistency
7
-
8
-
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- @dataclass
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- class find_ms2_defaults:
11
- """
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- Parameter class for Study find_ms2 method.
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-
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- This class provides a consistent interface for the find_ms2 method,
15
- though the current implementation doesn't use any configurable parameters.
16
-
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- Note: The find_ms2 method links MS2 spectra to consensus features
18
- and currently has no configurable parameters.
19
- """
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-
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- # No parameters currently, but keeping structure for future extensibility
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- _param_metadata: dict[str, dict[str, Any]] = field(
23
- default_factory=lambda: {},
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- repr=False,
25
- )
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-
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- def get_info(self, param_name: str) -> dict[str, Any]:
28
- """
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- Get information about a specific parameter.
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-
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- Args:
32
- param_name: Name of the parameter
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-
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- Returns:
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- Dictionary containing parameter metadata
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-
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- Raises:
38
- KeyError: If parameter name is not found
39
- """
40
- if param_name not in self._param_metadata:
41
- raise KeyError(f"Parameter '{param_name}' not found")
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- return self._param_metadata[param_name]
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-
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- def get_description(self, param_name: str) -> str:
45
- """
46
- Get description for a specific parameter.
47
-
48
- Args:
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- param_name: Name of the parameter
50
-
51
- Returns:
52
- Parameter description string
53
- """
54
- return str(self.get_info(param_name)["description"])
55
-
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- def validate(self, param_name: str, value: Any) -> bool:
57
- """
58
- Validate a parameter value against its constraints.
59
-
60
- Args:
61
- param_name: Name of the parameter
62
- value: Value to validate
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-
64
- Returns:
65
- True if value is valid, False otherwise
66
- """
67
- # No parameters to validate currently
68
- return param_name in self._param_metadata
69
-
70
- def set(self, param_name: str, value: Any, validate: bool = True) -> bool:
71
- """
72
- Set a parameter value with optional validation.
73
-
74
- Args:
75
- param_name: Name of the parameter
76
- value: New value for the parameter
77
- validate: Whether to validate the value before setting
78
-
79
- Returns:
80
- True if parameter was set successfully, False otherwise
81
- """
82
- if not hasattr(self, param_name):
83
- return False
84
-
85
- if validate and not self.validate(param_name, value):
86
- return False
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-
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- setattr(self, param_name, value)
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- return True
90
-
91
- def get(self, param_name: str) -> Any:
92
- """
93
- Get the value of a parameter by name.
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-
95
- Args:
96
- param_name: Name of the parameter
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-
98
- Returns:
99
- Current value of the parameter
100
- """
101
- if not hasattr(self, param_name):
102
- raise KeyError(f"Parameter '{param_name}' not found")
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- return getattr(self, param_name)
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-
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- def set_from_dict(
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- self,
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- param_dict: dict[str, Any],
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- validate: bool = True,
109
- ) -> list[str]:
110
- """
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- Update multiple parameters from a dictionary.
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-
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- Args:
114
- param_dict: Dictionary of parameter names and values
115
- validate: Whether to validate values before setting
116
-
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- Returns:
118
- List of parameter names that could not be set
119
- """
120
- failed_params = []
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-
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- for param_name, value in param_dict.items():
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- if not self.set(param_name, value, validate):
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- failed_params.append(param_name)
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-
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- return failed_params
127
-
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- def to_dict(self) -> dict[str, Any]:
129
- """
130
- Convert parameters to dictionary, excluding metadata.
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-
132
- Returns:
133
- Dictionary of parameter names and values
134
- """
135
- return {k: v for k, v in self.__dict__.items() if not k.startswith("_")}
136
-
137
- def list_parameters(self) -> list[str]:
138
- """
139
- Get list of all parameter names.
140
-
141
- Returns:
142
- List of parameter names
143
- """
144
- return [k for k in self.__dict__.keys() if not k.startswith("_")]
145
-
146
- def validate_all(self) -> tuple[bool, list[str]]:
147
- """
148
- Validate all parameters in the instance.
149
-
150
- Returns:
151
- Tuple of (all_valid, list_of_invalid_params)
152
- - all_valid: True if all parameters are valid, False otherwise
153
- - list_of_invalid_params: List of parameter names that failed validation
154
- """
155
- invalid_params = []
156
-
157
- for param_name in self.list_parameters():
158
- if param_name in self._param_metadata:
159
- current_value = getattr(self, param_name)
160
- if not self.validate(param_name, current_value):
161
- invalid_params.append(param_name)
162
-
163
- return len(invalid_params) == 0, invalid_params
1
+ """Parameter class for Study find_ms2 method."""
2
+
3
+ from dataclasses import dataclass, field
4
+ from typing import Any
5
+
6
+ # Note: find_ms2 in Study class takes no parameters, but we create this for consistency
7
+
8
+
9
+ @dataclass
10
+ class find_ms2_defaults:
11
+ """
12
+ Parameter class for Study find_ms2 method.
13
+
14
+ This class provides a consistent interface for the find_ms2 method,
15
+ though the current implementation doesn't use any configurable parameters.
16
+
17
+ Note: The find_ms2 method links MS2 spectra to consensus features
18
+ and currently has no configurable parameters.
19
+ """
20
+
21
+ # No parameters currently, but keeping structure for future extensibility
22
+ _param_metadata: dict[str, dict[str, Any]] = field(
23
+ default_factory=lambda: {},
24
+ repr=False,
25
+ )
26
+
27
+ def get_info(self, param_name: str) -> dict[str, Any]:
28
+ """
29
+ Get information about a specific parameter.
30
+
31
+ Args:
32
+ param_name: Name of the parameter
33
+
34
+ Returns:
35
+ Dictionary containing parameter metadata
36
+
37
+ Raises:
38
+ KeyError: If parameter name is not found
39
+ """
40
+ if param_name not in self._param_metadata:
41
+ raise KeyError(f"Parameter '{param_name}' not found")
42
+ return self._param_metadata[param_name]
43
+
44
+ def get_description(self, param_name: str) -> str:
45
+ """
46
+ Get description for a specific parameter.
47
+
48
+ Args:
49
+ param_name: Name of the parameter
50
+
51
+ Returns:
52
+ Parameter description string
53
+ """
54
+ return str(self.get_info(param_name)["description"])
55
+
56
+ def validate(self, param_name: str, value: Any) -> bool:
57
+ """
58
+ Validate a parameter value against its constraints.
59
+
60
+ Args:
61
+ param_name: Name of the parameter
62
+ value: Value to validate
63
+
64
+ Returns:
65
+ True if value is valid, False otherwise
66
+ """
67
+ # No parameters to validate currently
68
+ return param_name in self._param_metadata
69
+
70
+ def set(self, param_name: str, value: Any, validate: bool = True) -> bool:
71
+ """
72
+ Set a parameter value with optional validation.
73
+
74
+ Args:
75
+ param_name: Name of the parameter
76
+ value: New value for the parameter
77
+ validate: Whether to validate the value before setting
78
+
79
+ Returns:
80
+ True if parameter was set successfully, False otherwise
81
+ """
82
+ if not hasattr(self, param_name):
83
+ return False
84
+
85
+ if validate and not self.validate(param_name, value):
86
+ return False
87
+
88
+ setattr(self, param_name, value)
89
+ return True
90
+
91
+ def get(self, param_name: str) -> Any:
92
+ """
93
+ Get the value of a parameter by name.
94
+
95
+ Args:
96
+ param_name: Name of the parameter
97
+
98
+ Returns:
99
+ Current value of the parameter
100
+ """
101
+ if not hasattr(self, param_name):
102
+ raise KeyError(f"Parameter '{param_name}' not found")
103
+ return getattr(self, param_name)
104
+
105
+ def set_from_dict(
106
+ self,
107
+ param_dict: dict[str, Any],
108
+ validate: bool = True,
109
+ ) -> list[str]:
110
+ """
111
+ Update multiple parameters from a dictionary.
112
+
113
+ Args:
114
+ param_dict: Dictionary of parameter names and values
115
+ validate: Whether to validate values before setting
116
+
117
+ Returns:
118
+ List of parameter names that could not be set
119
+ """
120
+ failed_params = []
121
+
122
+ for param_name, value in param_dict.items():
123
+ if not self.set(param_name, value, validate):
124
+ failed_params.append(param_name)
125
+
126
+ return failed_params
127
+
128
+ def to_dict(self) -> dict[str, Any]:
129
+ """
130
+ Convert parameters to dictionary, excluding metadata.
131
+
132
+ Returns:
133
+ Dictionary of parameter names and values
134
+ """
135
+ return {k: v for k, v in self.__dict__.items() if not k.startswith("_")}
136
+
137
+ def list_parameters(self) -> list[str]:
138
+ """
139
+ Get list of all parameter names.
140
+
141
+ Returns:
142
+ List of parameter names
143
+ """
144
+ return [k for k in self.__dict__.keys() if not k.startswith("_")]
145
+
146
+ def validate_all(self) -> tuple[bool, list[str]]:
147
+ """
148
+ Validate all parameters in the instance.
149
+
150
+ Returns:
151
+ Tuple of (all_valid, list_of_invalid_params)
152
+ - all_valid: True if all parameters are valid, False otherwise
153
+ - list_of_invalid_params: List of parameter names that failed validation
154
+ """
155
+ invalid_params = []
156
+
157
+ for param_name in self.list_parameters():
158
+ if param_name in self._param_metadata:
159
+ current_value = getattr(self, param_name)
160
+ if not self.validate(param_name, current_value):
161
+ invalid_params.append(param_name)
162
+
163
+ return len(invalid_params) == 0, invalid_params