pychemstation 0.10.0__py3-none-any.whl → 0.10.1__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (33) hide show
  1. pychemstation/control/README.md +132 -0
  2. pychemstation/control/controllers/README.md +1 -0
  3. {pychemstation-0.10.0.dist-info → pychemstation-0.10.1.dist-info}/METADATA +11 -9
  4. {pychemstation-0.10.0.dist-info → pychemstation-0.10.1.dist-info}/RECORD +6 -31
  5. {pychemstation-0.10.0.dist-info → pychemstation-0.10.1.dist-info}/WHEEL +1 -2
  6. pychemstation/analysis/spec_utils.py +0 -304
  7. pychemstation/analysis/utils.py +0 -63
  8. pychemstation/control/comm.py +0 -206
  9. pychemstation/control/controllers/devices/column.py +0 -12
  10. pychemstation/control/controllers/devices/dad.py +0 -0
  11. pychemstation/control/controllers/devices/pump.py +0 -43
  12. pychemstation/control/controllers/method.py +0 -338
  13. pychemstation/control/controllers/sequence.py +0 -190
  14. pychemstation/control/controllers/table_controller.py +0 -266
  15. pychemstation/control/table/__init__.py +0 -3
  16. pychemstation/control/table/method.py +0 -274
  17. pychemstation/control/table/sequence.py +0 -210
  18. pychemstation/control/table/table_controller.py +0 -201
  19. pychemstation-0.10.0.dist-info/top_level.txt +0 -2
  20. tests/__init__.py +0 -0
  21. tests/constants.py +0 -134
  22. tests/test_comb.py +0 -136
  23. tests/test_comm.py +0 -65
  24. tests/test_inj.py +0 -39
  25. tests/test_method.py +0 -99
  26. tests/test_nightly.py +0 -80
  27. tests/test_offline_stable.py +0 -69
  28. tests/test_online_stable.py +0 -275
  29. tests/test_proc_rep.py +0 -52
  30. tests/test_runs_stable.py +0 -225
  31. tests/test_sequence.py +0 -125
  32. tests/test_stable.py +0 -276
  33. {pychemstation-0.10.0.dist-info → pychemstation-0.10.1.dist-info}/licenses/LICENSE +0 -0
@@ -1,274 +0,0 @@
1
- import os
2
- import time
3
- from typing import Optional, Any
4
-
5
- from xsdata.formats.dataclass.parsers import XmlParser
6
-
7
- from .. import CommunicationController
8
- from ...control.table.table_controller import TableController
9
- from ...generated import PumpMethod, DadMethod, SolventElement
10
- from ...utils.chromatogram import TIME_FORMAT, AgilentHPLCChromatogram
11
- from ...utils.macro import Command
12
- from ...utils.method_types import PType, TimeTableEntry, Param, MethodTimetable, HPLCMethodParams
13
- from ...utils.table_types import RegisterFlag, TableOperation, Table
14
-
15
-
16
- class MethodController(TableController):
17
- """
18
- Class containing method related logic
19
- """
20
-
21
- def __init__(self, controller: CommunicationController, src: str, data_dir: str, table: Table):
22
- super().__init__(controller, src, data_dir, table)
23
-
24
- def get_method_params(self) -> HPLCMethodParams:
25
- return HPLCMethodParams(organic_modifier=self.controller.get_num_val(
26
- cmd=TableOperation.GET_OBJ_HDR_VAL.value.format(
27
- register=self.table.register,
28
- register_flag=RegisterFlag.SOLVENT_B_COMPOSITION
29
- )
30
- ),
31
- flow=self.controller.get_num_val(
32
- cmd=TableOperation.GET_OBJ_HDR_VAL.value.format(
33
- register=self.table.register,
34
- register_flag=RegisterFlag.FLOW
35
- )
36
- ),
37
- maximum_run_time=self.controller.get_num_val(
38
- cmd=TableOperation.GET_OBJ_HDR_VAL.value.format(
39
- register=self.table.register,
40
- register_flag=RegisterFlag.MAX_TIME
41
- )
42
- ),
43
- )
44
-
45
- def get_row(self, row: int) -> TimeTableEntry:
46
- return TimeTableEntry(start_time=self.get_num(row, RegisterFlag.TIME),
47
- organic_modifer=self.get_num(row, RegisterFlag.TIMETABLE_SOLVENT_B_COMPOSITION),
48
- flow=None)
49
-
50
- def load(self) -> MethodTimetable:
51
- rows = self.get_num_rows()
52
- if rows.is_ok():
53
- timetable_rows = [self.get_row(r + 1) for r in range(int(rows.ok_value.num_response))]
54
- return MethodTimetable(
55
- first_row=self.get_method_params(),
56
- subsequent_rows=timetable_rows)
57
- else:
58
- raise RuntimeError(rows.err_value)
59
-
60
- def current_method(self, method_name: str):
61
- """
62
- Checks if a given method is already loaded into Chemstation. Method name does not need the ".M" extension.
63
-
64
- :param method_name: a Chemstation method
65
- :return: True if method is already loaded
66
- """
67
- self.send(Command.GET_METHOD_CMD)
68
- parsed_response = self.receive()
69
- return method_name in parsed_response
70
-
71
- def switch(self, method_name: str):
72
- """
73
- Allows the user to switch between pre-programmed methods. No need to append '.M'
74
- to the end of the method name. For example. for the method named 'General-Poroshell.M',
75
- only 'General-Poroshell' is needed.
76
-
77
- :param method_name: any available method in Chemstation method directory
78
- :raise IndexError: Response did not have expected format. Try again.
79
- :raise AssertionError: The desired method is not selected. Try again.
80
- """
81
- self.send(Command.SWITCH_METHOD_CMD.value.format(method_dir=self.src,
82
- method_name=method_name))
83
-
84
- time.sleep(2)
85
- self.send(Command.GET_METHOD_CMD)
86
- time.sleep(2)
87
- res = self.receive()
88
- if res.is_ok():
89
- parsed_response = res.ok_value.string_response
90
- assert parsed_response == f"{method_name}.M", "Switching Methods failed."
91
-
92
- def load_from_disk(self, method_name: str) -> MethodTimetable:
93
- """
94
- Retrieve method details of an existing method. Don't need to append ".M" to the end. This assumes the
95
- organic modifier is in Channel B and that Channel A contains the aq layer. Additionally, assumes
96
- only two solvents are being used.
97
-
98
- :param method_name: name of method to load details of
99
- :raises FileNotFoundError: Method does not exist
100
- :return: method details
101
- """
102
- method_folder = f"{method_name}.M"
103
- method_path = os.path.join(self.src, method_folder, "AgilentPumpDriver1.RapidControl.MethodXML.xml")
104
- dad_path = os.path.join(self.src, method_folder, "Agilent1200erDadDriver1.RapidControl.MethodXML.xml")
105
-
106
- if os.path.exists(os.path.join(self.src, f"{method_name}.M")):
107
- parser = XmlParser()
108
- method = parser.parse(method_path, PumpMethod)
109
- dad = parser.parse(dad_path, DadMethod)
110
-
111
- organic_modifier: Optional[SolventElement] = None
112
- aq_modifier: Optional[SolventElement] = None
113
-
114
- if len(method.solvent_composition.solvent_element) == 2:
115
- for solvent in method.solvent_composition.solvent_element:
116
- if solvent.channel == "Channel_A":
117
- aq_modifier = solvent
118
- elif solvent.channel == "Channel_B":
119
- organic_modifier = solvent
120
-
121
- return MethodTimetable(
122
- first_row=HPLCMethodParams(
123
- organic_modifier=organic_modifier.percentage,
124
- flow=method.flow,
125
- maximum_run_time=method.stop_time,
126
- temperature=-1),
127
- subsequent_rows=[
128
- TimeTableEntry(
129
- start_time=tte.time,
130
- organic_modifer=tte.percent_b,
131
- flow=method.flow
132
- ) for tte in method.timetable.timetable_entry
133
- ],
134
- dad_wavelengthes=dad.signals.signal,
135
- organic_modifier=organic_modifier,
136
- modifier_a=aq_modifier
137
- )
138
- else:
139
- raise FileNotFoundError
140
-
141
- def edit(self, updated_method: MethodTimetable, save: bool):
142
- """Updated the currently loaded method in ChemStation with provided values.
143
-
144
- :param updated_method: the method with updated values, to be sent to Chemstation to modify the currently loaded method.
145
- """
146
- initial_organic_modifier: Param = Param(val=updated_method.first_row.organic_modifier,
147
- chemstation_key=RegisterFlag.SOLVENT_B_COMPOSITION,
148
- ptype=PType.NUM)
149
- max_time: Param = Param(val=updated_method.first_row.maximum_run_time,
150
- chemstation_key=RegisterFlag.MAX_TIME,
151
- ptype=PType.NUM)
152
- flow: Param = Param(val=updated_method.first_row.flow,
153
- chemstation_key=RegisterFlag.FLOW,
154
- ptype=PType.NUM)
155
-
156
- # Method settings required for all runs
157
- self.delete_table()
158
- self._update_param(initial_organic_modifier)
159
- self._update_param(flow)
160
- self._update_param(Param(val="Set",
161
- chemstation_key=RegisterFlag.STOPTIME_MODE,
162
- ptype=PType.STR))
163
- self._update_param(max_time)
164
- self._update_param(Param(val="Off",
165
- chemstation_key=RegisterFlag.POSTIME_MODE,
166
- ptype=PType.STR))
167
-
168
- self.send("DownloadRCMethod PMP1")
169
-
170
- self._update_method_timetable(updated_method.subsequent_rows)
171
-
172
- if save:
173
- self.send(Command.SAVE_METHOD_CMD.value.format(
174
- commit_msg=f"saved method at {str(time.time())}"
175
- ))
176
-
177
- def _update_method_timetable(self, timetable_rows: list[TimeTableEntry]):
178
- self.sleepy_send('Local Rows')
179
- self.get_num_rows()
180
-
181
- self.sleepy_send('DelTab RCPMP1Method[1], "Timetable"')
182
- res = self.get_num_rows()
183
- while not res.is_err():
184
- self.sleepy_send('DelTab RCPMP1Method[1], "Timetable"')
185
- res = self.get_num_rows()
186
-
187
- self.sleepy_send('NewTab RCPMP1Method[1], "Timetable"')
188
- self.get_num_rows()
189
-
190
- for i, row in enumerate(timetable_rows):
191
- if i == 0:
192
- self.send('Sleep 1')
193
- self.sleepy_send('InsTabRow RCPMP1Method[1], "Timetable"')
194
- self.send('Sleep 1')
195
-
196
- self.sleepy_send('NewColText RCPMP1Method[1], "Timetable", "Function", "SolventComposition"')
197
- self.sleepy_send(f'NewColVal RCPMP1Method[1], "Timetable", "Time", {row.start_time}')
198
- self.sleepy_send(
199
- f'NewColVal RCPMP1Method[1], "Timetable", "SolventCompositionPumpChannel2_Percentage", {row.organic_modifer}')
200
-
201
- self.send('Sleep 1')
202
- self.sleepy_send("DownloadRCMethod PMP1")
203
- self.send('Sleep 1')
204
- else:
205
- self.sleepy_send('InsTabRow RCPMP1Method[1], "Timetable"')
206
- self.get_num_rows()
207
-
208
- self.sleepy_send(
209
- f'SetTabText RCPMP1Method[1], "Timetable", Rows, "Function", "SolventComposition"')
210
- self.sleepy_send(
211
- f'SetTabVal RCPMP1Method[1], "Timetable", Rows, "Time", {row.start_time}')
212
- self.sleepy_send(
213
- f'SetTabVal RCPMP1Method[1], "Timetable", Rows, "SolventCompositionPumpChannel2_Percentage", {row.organic_modifer}')
214
-
215
- self.send("Sleep 1")
216
- self.sleepy_send("DownloadRCMethod PMP1")
217
- self.send("Sleep 1")
218
- self.get_num_rows()
219
-
220
- def _update_param(self, method_param: Param):
221
- """Change a method parameter, changes what is visibly seen in Chemstation GUI.
222
- (changes the first row in the timetable)
223
-
224
- :param method_param: a parameter to update for currently loaded method.
225
- """
226
- register = self.table.register
227
- setting_command = TableOperation.UPDATE_OBJ_HDR_VAL if method_param.ptype == PType.NUM else TableOperation.UPDATE_OBJ_HDR_TEXT
228
- if isinstance(method_param.chemstation_key, list):
229
- for register_flag in method_param.chemstation_key:
230
- self.send(setting_command.value.format(register=register,
231
- register_flag=register_flag,
232
- val=method_param.val))
233
- else:
234
- self.send(setting_command.value.format(register=register,
235
- register_flag=method_param.chemstation_key,
236
- val=method_param.val))
237
- time.sleep(2)
238
-
239
- def stop(self):
240
- """
241
- Stops the method run. A dialog window will pop up and manual intervention may be required.\
242
- """
243
- self.send(Command.STOP_METHOD_CMD)
244
-
245
- def run(self, experiment_name: str):
246
- """
247
- This is the preferred method to trigger a run.
248
- Starts the currently selected method, storing data
249
- under the <data_dir>/<experiment_name>.D folder.
250
- The <experiment_name> will be appended with a timestamp in the '%Y-%m-%d-%H-%M' format.
251
- Device must be ready.
252
-
253
- :param experiment_name: Name of the experiment
254
- """
255
- timestamp = time.strftime(TIME_FORMAT)
256
- self.send(Command.RUN_METHOD_CMD.value.format(data_dir=self.data_dir,
257
- experiment_name=experiment_name,
258
- timestamp=timestamp))
259
-
260
- if self.check_hplc_is_running():
261
- folder_name = f"{experiment_name}_{timestamp}.D"
262
- self.data_files.append(os.path.join(self.data_dir, folder_name))
263
-
264
- run_completed = self.check_hplc_done_running()
265
-
266
- if not run_completed.is_ok():
267
- raise RuntimeError("Run did not complete as expected")
268
-
269
- def retrieve_recent_data_files(self) -> str:
270
- return self.data_files[-1]
271
-
272
- def get_data(self) -> dict[str, AgilentHPLCChromatogram]:
273
- self.get_spectrum(self.data_files[-1])
274
- return self.spectra
@@ -1,210 +0,0 @@
1
- from typing import Any
2
-
3
- from copy import deepcopy
4
-
5
- import os
6
- import time
7
-
8
- from .table_controller import TableController
9
- from ...control import CommunicationController
10
- from ...utils.chromatogram import SEQUENCE_TIME_FORMAT, AgilentHPLCChromatogram
11
- from ...utils.macro import Command
12
- from ...utils.sequence_types import SequenceTable, SequenceEntry, SequenceDataFiles, InjectionSource, SampleType
13
- from ...utils.table_types import TableOperation, RegisterFlag, Table
14
- from ...utils.tray_types import TenColumn
15
-
16
-
17
- class SequenceController(TableController):
18
- """
19
- Class containing sequence related logic
20
- """
21
-
22
- def __init__(self, controller: CommunicationController, src: str, data_dir: str, table: Table, method_dir: str):
23
- self.method_dir = method_dir
24
- super().__init__(controller, src, data_dir, table)
25
-
26
- def load(self) -> SequenceTable:
27
- rows = self.get_num_rows()
28
- self.send(Command.GET_SEQUENCE_CMD)
29
- seq_name = self.receive()
30
-
31
- if rows.is_ok() and seq_name.is_ok():
32
- return SequenceTable(
33
- name=seq_name.ok_value.string_response.partition(".S")[0],
34
- rows=[self.get_row(r + 1) for r in range(int(rows.ok_value.num_response))])
35
- raise RuntimeError(rows.err_value)
36
-
37
- def get_row(self, row: int) -> SequenceEntry:
38
- sample_name = self.get_text(row, RegisterFlag.NAME)
39
- vial_location = int(self.get_num(row, RegisterFlag.VIAL_LOCATION))
40
- method = self.get_text(row, RegisterFlag.METHOD)
41
- num_inj = int(self.get_num(row, RegisterFlag.NUM_INJ))
42
- inj_vol = int(self.get_text(row, RegisterFlag.INJ_VOL))
43
- inj_source = InjectionSource(self.get_text(row, RegisterFlag.INJ_SOR))
44
- sample_type = SampleType(self.get_num(row, RegisterFlag.SAMPLE_TYPE))
45
- return SequenceEntry(sample_name=sample_name,
46
- vial_location=vial_location,
47
- method=None if len(method) == 0 else method,
48
- num_inj=num_inj,
49
- inj_vol=inj_vol,
50
- inj_source=inj_source,
51
- sample_type=sample_type, )
52
-
53
- def switch(self, seq_name: str):
54
- """
55
- Switch to the specified sequence. The sequence name does not need the '.S' extension.
56
-
57
- :param seq_name: The name of the sequence file
58
- """
59
- self.send(f'_SeqFile$ = "{seq_name}.S"')
60
- self.send(f'_SeqPath$ = "{self.src}"')
61
- self.send(Command.SWITCH_SEQUENCE_CMD)
62
- time.sleep(2)
63
- self.send(Command.GET_SEQUENCE_CMD)
64
- time.sleep(2)
65
- parsed_response = self.receive().value.string_response
66
-
67
- assert parsed_response == f"{seq_name}.S", "Switching sequence failed."
68
-
69
- def edit(self, sequence_table: SequenceTable):
70
- """
71
- Updates the currently loaded sequence table with the provided table. This method will delete the existing sequence table and remake it.
72
- If you would only like to edit a single row of a sequence table, use `edit_sequence_table_row` instead.
73
-
74
- :param sequence_table:
75
- """
76
-
77
- rows = self.get_num_rows()
78
- if rows.is_ok():
79
- existing_row_num = rows.value.num_response
80
- wanted_row_num = len(sequence_table.rows)
81
- while existing_row_num != wanted_row_num:
82
- if wanted_row_num > existing_row_num:
83
- self.add_row()
84
- elif wanted_row_num < existing_row_num:
85
- self.delete_row(int(existing_row_num))
86
- self.send(Command.SAVE_SEQUENCE_CMD)
87
- existing_row_num = self.get_num_rows().ok_value.num_response
88
- self.send(Command.SWITCH_SEQUENCE_CMD)
89
-
90
- for i, row in enumerate(sequence_table.rows):
91
- self.edit_row(row=row, row_num=i + 1)
92
- self.sleep(1)
93
- self.send(Command.SAVE_SEQUENCE_CMD)
94
- self.send(Command.SWITCH_SEQUENCE_CMD)
95
-
96
- def edit_row(self, row: SequenceEntry, row_num: int):
97
- """
98
- Edits a row in the sequence table. If a row does NOT exist, a new one will be created.
99
-
100
- :param row: sequence row entry with updated information
101
- :param row_num: the row to edit, based on 1-based indexing
102
- """
103
- num_rows = self.get_num_rows()
104
- if num_rows.is_ok():
105
- while num_rows.ok_value.num_response < row_num:
106
- self.add_row()
107
- self.send(Command.SAVE_SEQUENCE_CMD)
108
- num_rows = self.get_num_rows()
109
-
110
- table_register = self.table.register
111
- table_name = self.table.name
112
-
113
- if row.vial_location:
114
- loc = row.vial_location
115
- if isinstance(row.vial_location, InjectionSource):
116
- loc = row.vial_location.value
117
- self.sleepy_send(TableOperation.EDIT_ROW_VAL.value.format(register=table_register,
118
- table_name=table_name,
119
- row=row_num,
120
- col_name=RegisterFlag.VIAL_LOCATION,
121
- val=loc))
122
- if row.method:
123
- possible_path = os.path.join(self.method_dir, row.method) + ".M\\"
124
- method = row.method
125
- if os.path.exists(possible_path):
126
- method = os.path.join(self.method_dir, row.method)
127
- self.sleepy_send(TableOperation.EDIT_ROW_TEXT.value.format(register=table_register,
128
- table_name=table_name,
129
- row=row_num,
130
- col_name=RegisterFlag.METHOD,
131
- val=method))
132
-
133
- if row.num_inj:
134
- self.sleepy_send(TableOperation.EDIT_ROW_VAL.value.format(register=table_register,
135
- table_name=table_name,
136
- row=row_num,
137
- col_name=RegisterFlag.NUM_INJ,
138
- val=row.num_inj))
139
-
140
- if row.inj_vol:
141
- self.sleepy_send(TableOperation.EDIT_ROW_TEXT.value.format(register=table_register,
142
- table_name=table_name,
143
- row=row_num,
144
- col_name=RegisterFlag.INJ_VOL,
145
- val=row.inj_vol))
146
-
147
- if row.inj_source:
148
- self.sleepy_send(TableOperation.EDIT_ROW_TEXT.value.format(register=table_register,
149
- table_name=table_name,
150
- row=row_num,
151
- col_name=RegisterFlag.INJ_SOR,
152
- val=row.inj_source.value))
153
-
154
- if row.sample_name:
155
- self.sleepy_send(TableOperation.EDIT_ROW_TEXT.value.format(register=table_register,
156
- table_name=table_name,
157
- row=row_num,
158
- col_name=RegisterFlag.NAME,
159
- val=row.sample_name))
160
- self.sleepy_send(TableOperation.EDIT_ROW_TEXT.value.format(register=table_register,
161
- table_name=table_name,
162
- row=row_num,
163
- col_name=RegisterFlag.DATA_FILE,
164
- val=row.sample_name))
165
- if row.sample_type:
166
- self.sleepy_send(TableOperation.EDIT_ROW_VAL.value.format(register=table_register,
167
- table_name=table_name,
168
- row=row_num,
169
- col_name=RegisterFlag.SAMPLE_TYPE,
170
- val=row.sample_type.value))
171
-
172
- self.send(Command.SAVE_SEQUENCE_CMD)
173
-
174
- def run(self):
175
- """
176
- Starts the currently loaded sequence, storing data
177
- under the <data_dir>/<sequence table name> folder.
178
- Device must be ready.
179
- """
180
- timestamp = time.strftime(SEQUENCE_TIME_FORMAT)
181
- seq_table = self.load()
182
- self.send(Command.RUN_SEQUENCE_CMD.value)
183
-
184
- if self.check_hplc_is_running():
185
- folder_name = f"{seq_table.name} {timestamp}"
186
- self.data_files.append(SequenceDataFiles(dir=folder_name,
187
- sequence_name=seq_table.name))
188
-
189
- run_completed = self.check_hplc_done_running(sequence=seq_table)
190
-
191
- if run_completed.is_ok():
192
- self.data_files[-1].dir = run_completed.value
193
- else:
194
- raise RuntimeError("Run error has occured.")
195
-
196
- def retrieve_recent_data_files(self):
197
- sequence_data_files: SequenceDataFiles = self.data_files[-1]
198
- return sequence_data_files.dir
199
-
200
- def get_data(self) -> list[dict[str, AgilentHPLCChromatogram]]:
201
- parent_dir = self.data_files[-1].dir
202
- subdirs = [x[0] for x in os.walk(self.data_dir)]
203
- potential_folders = sorted(list(filter(lambda d: parent_dir in d, subdirs)))
204
- self.data_files[-1].child_dirs = [f for f in potential_folders if parent_dir in f and ".M" not in f and ".D" in f]
205
-
206
- spectra: list[dict[str, AgilentHPLCChromatogram]] = []
207
- for row in self.data_files[-1].child_dirs:
208
- self.get_spectrum(row)
209
- spectra.append(deepcopy(self.spectra))
210
- return spectra
@@ -1,201 +0,0 @@
1
- """
2
- Abstract module containing shared logic for Method and Sequence tables.
3
-
4
- Authors: Lucy Hao
5
- """
6
-
7
- import abc
8
- import os
9
- import time
10
- from typing import Union, Optional
11
-
12
- import polling
13
- from result import Result, Ok, Err
14
-
15
- from ...control.controllers.comm import CommunicationController
16
- from ...utils.chromatogram import AgilentHPLCChromatogram, AgilentChannelChromatogramData
17
- from ...utils.macro import Command, HPLCRunningStatus, Response
18
- from ...utils.method_types import MethodTimetable
19
- from ...utils.sequence_types import SequenceDataFiles, SequenceTable
20
- from ...utils.table_types import Table, TableOperation, RegisterFlag
21
-
22
-
23
- class TableController(abc.ABC):
24
-
25
- def __init__(self, controller: CommunicationController, src: str, data_dir: str, table: Table):
26
- self.controller = controller
27
- self.table = table
28
-
29
- if os.path.isdir(src):
30
- self.src: str = src
31
- else:
32
- raise FileNotFoundError(f"dir: {src} not found.")
33
-
34
- if os.path.isdir(data_dir):
35
- self.data_dir: str = data_dir
36
- else:
37
- raise FileNotFoundError(f"dir: {data_dir} not found.")
38
-
39
- self.spectra: dict[str, AgilentHPLCChromatogram] = {
40
- "A": AgilentHPLCChromatogram(self.data_dir),
41
- "B": AgilentHPLCChromatogram(self.data_dir),
42
- "C": AgilentHPLCChromatogram(self.data_dir),
43
- "D": AgilentHPLCChromatogram(self.data_dir),
44
- }
45
-
46
- self.data_files: Union[list[SequenceDataFiles], list[str]] = []
47
-
48
- def receive(self) -> Result[Response, str]:
49
- for _ in range(10):
50
- try:
51
- return self.controller.receive()
52
- except IndexError:
53
- continue
54
- return Err("Could not parse response")
55
-
56
- def send(self, cmd: Union[Command, str]):
57
- self.controller.send(cmd)
58
-
59
- def sleepy_send(self, cmd: Union[Command, str]):
60
- self.controller.sleepy_send(cmd)
61
-
62
- def sleep(self, seconds: int):
63
- """
64
- Tells the HPLC to wait for a specified number of seconds.
65
-
66
- :param seconds: number of seconds to wait
67
- """
68
- self.send(Command.SLEEP_CMD.value.format(seconds=seconds))
69
-
70
- def get_num(self, row: int, col_name: RegisterFlag) -> float:
71
- return self.controller.get_num_val(TableOperation.GET_ROW_VAL.value.format(register=self.table.register,
72
- table_name=self.table.name,
73
- row=row,
74
- col_name=col_name.value))
75
-
76
- def get_text(self, row: int, col_name: RegisterFlag) -> str:
77
- return self.controller.get_text_val(TableOperation.GET_ROW_TEXT.value.format(register=self.table.register,
78
- table_name=self.table.name,
79
- row=row,
80
- col_name=col_name.value))
81
-
82
- @abc.abstractmethod
83
- def get_row(self, row: int):
84
- pass
85
-
86
- def delete_row(self, row: int):
87
- self.sleepy_send(TableOperation.DELETE_ROW.value.format(register=self.table.register,
88
- table_name=self.table.name,
89
- row=row))
90
-
91
- def add_row(self):
92
- """
93
- Adds a row to the provided table for currently loaded method or sequence.
94
- Import either the SEQUENCE_TABLE or METHOD_TIMETABLE from hein_analytical_control.constants.
95
- You can also provide your own table.
96
-
97
- :param table: the table to add a new row to
98
- """
99
- self.sleepy_send(TableOperation.NEW_ROW.value.format(register=self.table.register,
100
- table_name=self.table.name))
101
-
102
- def delete_table(self):
103
- """
104
- Deletes the table for the current loaded method or sequence.
105
- Import either the SEQUENCE_TABLE or METHOD_TIMETABLE from hein_analytical_control.constants.
106
- You can also provide your own table.
107
-
108
- :param table: the table to delete
109
- """
110
- self.sleepy_send(TableOperation.DELETE_TABLE.value.format(register=self.table.register,
111
- table_name=self.table.name))
112
-
113
- def new_table(self):
114
- """
115
- Creates the table for the currently loaded method or sequence. Import either the SEQUENCE_TABLE or
116
- METHOD_TIMETABLE from hein_analytical_control.constants. You can also provide your own table.
117
-
118
- :param table: the table to create
119
- """
120
- self.send(TableOperation.CREATE_TABLE.value.format(register=self.table.register,
121
- table_name=self.table.name))
122
-
123
- def get_num_rows(self) -> Result[int, str]:
124
- self.send(TableOperation.GET_NUM_ROWS.value.format(register=self.table.register,
125
- table_name=self.table.name,
126
- col_name=RegisterFlag.NUM_ROWS))
127
- self.send(Command.GET_ROWS_CMD.value.format(register=self.table.register,
128
- table_name=self.table.name,
129
- col_name=RegisterFlag.NUM_ROWS))
130
- res = self.controller.receive()
131
-
132
- if res.is_ok():
133
- self.send("Sleep 0.1")
134
- self.send('Print Rows')
135
- return res
136
- else:
137
- return Err("No rows could be read.")
138
-
139
- def check_hplc_is_running(self) -> bool:
140
- started_running = polling.poll(
141
- lambda: isinstance(self.controller.get_status(), HPLCRunningStatus),
142
- step=5,
143
- max_tries=100)
144
- return started_running
145
-
146
- def check_hplc_done_running(self,
147
- method: Optional[MethodTimetable] = None,
148
- sequence: Optional[SequenceTable] = None) -> Result[str, str]:
149
- """
150
- Checks if ChemStation has finished running and can read data back
151
-
152
- :param method: if you are running a method and want to read back data, the timeout period will be adjusted to be longer than the method's runtime
153
- :return: Return True if data can be read back, else False.
154
- """
155
- timeout = 10 * 60
156
- if method:
157
- timeout = ((method.first_row.maximum_run_time + 2) * 60)
158
- if sequence:
159
- timeout *= len(sequence.rows)
160
-
161
- most_recent_folder = self.retrieve_recent_data_files()
162
- finished_run = polling.poll(
163
- lambda: self.controller.check_if_running(),
164
- timeout=timeout,
165
- step=12
166
- )
167
-
168
- if finished_run:
169
- if os.path.exists(most_recent_folder):
170
- return Ok(most_recent_folder)
171
- else:
172
- return self.fuzzy_match_most_recent_folder(most_recent_folder)
173
- else:
174
- return Err("Run did not complete as expected")
175
-
176
- def fuzzy_match_most_recent_folder(self, most_recent_folder) -> Result[str, str]:
177
- subdirs = [x[0] for x in os.walk(self.data_dir)]
178
- potential_folders = sorted(list(filter(lambda d: most_recent_folder in d, subdirs)))
179
- parent_dirs = []
180
- for folder in potential_folders:
181
- path = os.path.normpath(folder)
182
- split_folder = path.split(os.sep)
183
- if most_recent_folder in split_folder[-1]:
184
- parent_dirs.append(folder)
185
- parent_dir = sorted(parent_dirs, reverse=True)[0]
186
- return Ok(parent_dir)
187
-
188
- @abc.abstractmethod
189
- def retrieve_recent_data_files(self):
190
- pass
191
-
192
- @abc.abstractmethod
193
- def get_data(self) -> Union[list[AgilentChannelChromatogramData], AgilentChannelChromatogramData]:
194
- pass
195
-
196
- def get_spectrum(self, data_file: str):
197
- """
198
- Load chromatogram for any channel in spectra dictionary.
199
- """
200
- for channel, spec in self.spectra.items():
201
- spec.load_spectrum(data_path=data_file, channel=channel)
@@ -1,2 +0,0 @@
1
- pychemstation
2
- tests