pychemstation 0.4.7.dev1__tar.gz → 0.4.7.dev3__tar.gz
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.
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/PKG-INFO +13 -12
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/README.md +12 -11
- pychemstation-0.4.7.dev3/pychemstation/control/__init__.py +6 -0
- pychemstation-0.4.7.dev3/pychemstation/control/comm.py +276 -0
- pychemstation-0.4.7.dev3/pychemstation/control/method.py +232 -0
- pychemstation-0.4.7.dev3/pychemstation/control/sequence.py +140 -0
- pychemstation-0.4.7.dev3/pychemstation/control/table_controller.py +75 -0
- pychemstation-0.4.7.dev3/pychemstation/utils/__init__.py +0 -0
- {pychemstation-0.4.7.dev1/pychemstation/control → pychemstation-0.4.7.dev3/pychemstation/utils}/chromatogram.py +2 -1
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation/utils/constants.py +1 -1
- pychemstation-0.4.7.dev3/pychemstation/utils/macro.py +77 -0
- pychemstation-0.4.7.dev3/pychemstation/utils/method_types.py +44 -0
- pychemstation-0.4.7.dev3/pychemstation/utils/sequence_types.py +33 -0
- pychemstation-0.4.7.dev3/pychemstation/utils/table_types.py +60 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation.egg-info/PKG-INFO +13 -12
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation.egg-info/SOURCES.txt +10 -4
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pyproject.toml +2 -2
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/setup.py +1 -1
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/tests/test_chemstation_integration.py +52 -62
- pychemstation-0.4.7.dev1/pychemstation/control/__init__.py +0 -5
- pychemstation-0.4.7.dev1/pychemstation/control/hplc.py +0 -673
- pychemstation-0.4.7.dev1/pychemstation/utils/__init__.py +0 -2
- pychemstation-0.4.7.dev1/pychemstation/utils/hplc_param_types.py +0 -185
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/LICENSE +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation/__init__.py +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation/analysis/__init__.py +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation/analysis/base_spectrum.py +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation/analysis/spec_utils.py +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation/analysis/utils.py +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation/generated/__init__.py +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation/generated/dad_method.py +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation/generated/pump_method.py +0 -0
- /pychemstation-0.4.7.dev1/pychemstation/utils/chemstation.py → /pychemstation-0.4.7.dev3/pychemstation/utils/parsing.py +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation.egg-info/dependency_links.txt +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation.egg-info/requires.txt +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/pychemstation.egg-info/top_level.txt +0 -0
- {pychemstation-0.4.7.dev1 → pychemstation-0.4.7.dev3}/setup.cfg +0 -0
@@ -1,6 +1,6 @@
|
|
1
1
|
Metadata-Version: 2.1
|
2
2
|
Name: pychemstation
|
3
|
-
Version: 0.4.7.
|
3
|
+
Version: 0.4.7.dev3
|
4
4
|
Summary: Library to interact with Chemstation software, primarily used in Hein lab
|
5
5
|
Home-page: https://gitlab.com/heingroup/pychemstation
|
6
6
|
Author: Lucy Hao
|
@@ -15,8 +15,9 @@ Requires-Dist: seabreeze
|
|
15
15
|
|
16
16
|
# Agilent HPLC Macro Control
|
17
17
|
|
18
|
-
|
19
|
-
|
18
|
+

|
19
|
+
|
20
|
+
[](https://pypi.org/project/pychemstation/)
|
20
21
|
|
21
22
|
Unofficial Python package to control Agilent Chemstation; we are not affiliated with Agilent.
|
22
23
|
Check out the [docs](https://hein-analytical-control-5e6e85.gitlab.io/) for usage instructions. This project is under
|
@@ -58,7 +59,7 @@ HPLCTalk_Run
|
|
58
59
|
## Example Usage
|
59
60
|
|
60
61
|
```python
|
61
|
-
from pychemstation.control import HPLCController
|
62
|
+
from pychemstation.control import HPLCController, MethodController, SequenceController
|
62
63
|
import pandas as pd
|
63
64
|
|
64
65
|
# these paths will be unique to your Chemstation setup
|
@@ -67,17 +68,17 @@ DATA_DIR = "C:\\Users\\Public\\Documents\\ChemStation\\2\\Data"
|
|
67
68
|
DEFAULT_COMMAND_PATH = "C:\\Users\\User\\Desktop\\Lucy\\hplc-method-optimization\\tests"
|
68
69
|
|
69
70
|
hplc_controller = HPLCController(data_dir=DATA_DIR,
|
70
|
-
comm_dir=DEFAULT_COMMAND_PATH
|
71
|
-
|
71
|
+
comm_dir=DEFAULT_COMMAND_PATH)
|
72
|
+
method_controller = MethodController(controller=hplc_controller,
|
73
|
+
src=DEFAULT_METHOD_DIR)
|
72
74
|
|
73
75
|
hplc_controller.preprun()
|
74
|
-
|
75
|
-
|
76
|
-
data_ready =
|
76
|
+
method_controller.switch(method_name="General-Poroshell")
|
77
|
+
method_controller.run(experiment_name="Run 10")
|
78
|
+
data_ready = method_controller.data_ready()
|
77
79
|
|
78
80
|
if data_ready:
|
79
|
-
|
80
|
-
chrom = hplc_controller.spectra["A"]
|
81
|
+
chrom = method_controller.get_data()
|
81
82
|
# afterwards, save, analyze or plot the data!
|
82
83
|
values = {"x": chrom.x, "y": chrom.y}
|
83
84
|
chromatogram_data = pd.DataFrame.from_dict(values)
|
@@ -92,7 +93,7 @@ put the file in the `user.mac` file and then list the function you want to use.
|
|
92
93
|
## Developing
|
93
94
|
|
94
95
|
If you would like to contribute to this project, check out
|
95
|
-
our [GitLab](https://gitlab.com/heingroup/
|
96
|
+
our [GitLab](https://gitlab.com/heingroup/device-api/pychemstation)!
|
96
97
|
|
97
98
|
## Authors and Acknowledgements
|
98
99
|
|
@@ -1,7 +1,8 @@
|
|
1
1
|
# Agilent HPLC Macro Control
|
2
2
|
|
3
|
-
|
4
|
-
|
3
|
+

|
4
|
+
|
5
|
+
[](https://pypi.org/project/pychemstation/)
|
5
6
|
|
6
7
|
Unofficial Python package to control Agilent Chemstation; we are not affiliated with Agilent.
|
7
8
|
Check out the [docs](https://hein-analytical-control-5e6e85.gitlab.io/) for usage instructions. This project is under
|
@@ -43,7 +44,7 @@ HPLCTalk_Run
|
|
43
44
|
## Example Usage
|
44
45
|
|
45
46
|
```python
|
46
|
-
from pychemstation.control import HPLCController
|
47
|
+
from pychemstation.control import HPLCController, MethodController, SequenceController
|
47
48
|
import pandas as pd
|
48
49
|
|
49
50
|
# these paths will be unique to your Chemstation setup
|
@@ -52,17 +53,17 @@ DATA_DIR = "C:\\Users\\Public\\Documents\\ChemStation\\2\\Data"
|
|
52
53
|
DEFAULT_COMMAND_PATH = "C:\\Users\\User\\Desktop\\Lucy\\hplc-method-optimization\\tests"
|
53
54
|
|
54
55
|
hplc_controller = HPLCController(data_dir=DATA_DIR,
|
55
|
-
comm_dir=DEFAULT_COMMAND_PATH
|
56
|
-
|
56
|
+
comm_dir=DEFAULT_COMMAND_PATH)
|
57
|
+
method_controller = MethodController(controller=hplc_controller,
|
58
|
+
src=DEFAULT_METHOD_DIR)
|
57
59
|
|
58
60
|
hplc_controller.preprun()
|
59
|
-
|
60
|
-
|
61
|
-
data_ready =
|
61
|
+
method_controller.switch(method_name="General-Poroshell")
|
62
|
+
method_controller.run(experiment_name="Run 10")
|
63
|
+
data_ready = method_controller.data_ready()
|
62
64
|
|
63
65
|
if data_ready:
|
64
|
-
|
65
|
-
chrom = hplc_controller.spectra["A"]
|
66
|
+
chrom = method_controller.get_data()
|
66
67
|
# afterwards, save, analyze or plot the data!
|
67
68
|
values = {"x": chrom.x, "y": chrom.y}
|
68
69
|
chromatogram_data = pd.DataFrame.from_dict(values)
|
@@ -77,7 +78,7 @@ put the file in the `user.mac` file and then list the function you want to use.
|
|
77
78
|
## Developing
|
78
79
|
|
79
80
|
If you would like to contribute to this project, check out
|
80
|
-
our [GitLab](https://gitlab.com/heingroup/
|
81
|
+
our [GitLab](https://gitlab.com/heingroup/device-api/pychemstation)!
|
81
82
|
|
82
83
|
## Authors and Acknowledgements
|
83
84
|
|
@@ -0,0 +1,276 @@
|
|
1
|
+
"""
|
2
|
+
Module to provide API for the remote control of the Agilent HPLC systems.
|
3
|
+
|
4
|
+
HPLCController sends commands to Chemstation software via a command file.
|
5
|
+
Answers are received via reply file. On the Chemstation side, a custom
|
6
|
+
Macro monitors the command file, executes commands and writes to the reply file.
|
7
|
+
Each command is given a number (cmd_no) to keep track of which commands have
|
8
|
+
been processed.
|
9
|
+
|
10
|
+
Authors: Alexander Hammer, Hessam Mehr, Lucy Hao
|
11
|
+
"""
|
12
|
+
|
13
|
+
import logging
|
14
|
+
import os
|
15
|
+
import time
|
16
|
+
|
17
|
+
import polling
|
18
|
+
|
19
|
+
from ..utils.chromatogram import AgilentHPLCChromatogram
|
20
|
+
from ..utils.constants import MAX_CMD_NO
|
21
|
+
from ..utils.macro import *
|
22
|
+
from ..utils.method_types import *
|
23
|
+
|
24
|
+
|
25
|
+
class HPLCController:
|
26
|
+
"""
|
27
|
+
Class to control Agilent HPLC systems via Chemstation Macros.
|
28
|
+
"""
|
29
|
+
|
30
|
+
def __init__(
|
31
|
+
self,
|
32
|
+
comm_dir: str,
|
33
|
+
data_dir: str,
|
34
|
+
cmd_file: str = "cmd",
|
35
|
+
reply_file: str = "reply",
|
36
|
+
):
|
37
|
+
"""Initialize HPLC controller. The `hplc_talk.mac` macro file must be loaded in the Chemstation software.
|
38
|
+
`comm_dir` must match the file path in the macro file.
|
39
|
+
|
40
|
+
:param comm_dir: Name of directory for communication, where ChemStation will read and write from. Can be any existing directory.
|
41
|
+
:param data_dir: Name of directory that ChemStation saves run data. Must be accessible by ChemStation.
|
42
|
+
:param cmd_file: Name of command file
|
43
|
+
:param reply_file: Name of reply file
|
44
|
+
:raises FileNotFoundError: If either `data_dir`, `method_dir` or `comm_dir` is not a valid directory.
|
45
|
+
"""
|
46
|
+
if os.path.isdir(comm_dir):
|
47
|
+
self.cmd_file = os.path.join(comm_dir, cmd_file)
|
48
|
+
self.reply_file = os.path.join(comm_dir, reply_file)
|
49
|
+
self.cmd_no = 0
|
50
|
+
else:
|
51
|
+
raise FileNotFoundError(f"comm_dir: {comm_dir} not found.")
|
52
|
+
self._most_recent_hplc_status = None
|
53
|
+
|
54
|
+
if os.path.isdir(data_dir):
|
55
|
+
self.data_dir = data_dir
|
56
|
+
else:
|
57
|
+
raise FileNotFoundError(f"data_dir: {data_dir} not found.")
|
58
|
+
|
59
|
+
self.spectra = {
|
60
|
+
"A": AgilentHPLCChromatogram(self.data_dir),
|
61
|
+
"B": AgilentHPLCChromatogram(self.data_dir),
|
62
|
+
"C": AgilentHPLCChromatogram(self.data_dir),
|
63
|
+
"D": AgilentHPLCChromatogram(self.data_dir),
|
64
|
+
}
|
65
|
+
|
66
|
+
self.data_files: list[str] = []
|
67
|
+
self.internal_variables: list[dict[str, str]] = []
|
68
|
+
|
69
|
+
# Create files for Chemstation to communicate with Python
|
70
|
+
open(self.cmd_file, "a").close()
|
71
|
+
open(self.reply_file, "a").close()
|
72
|
+
|
73
|
+
self.logger = logging.getLogger("hplc_logger")
|
74
|
+
self.logger.addHandler(logging.NullHandler())
|
75
|
+
|
76
|
+
self.reset_cmd_counter()
|
77
|
+
|
78
|
+
self.logger.info("HPLC Controller initialized.")
|
79
|
+
|
80
|
+
def _set_status(self):
|
81
|
+
"""Updates current status of HPLC machine"""
|
82
|
+
self._most_recent_hplc_status = self.status()[0]
|
83
|
+
|
84
|
+
def _check_data_status(self) -> bool:
|
85
|
+
"""Checks if HPLC machine is in an available state, meaning a state that data is not being written.
|
86
|
+
|
87
|
+
:return: whether the HPLC machine is in a safe state to retrieve data back."""
|
88
|
+
old_status = self._most_recent_hplc_status
|
89
|
+
self._set_status()
|
90
|
+
file_exists = os.path.exists(self.data_files[-1]) if len(self.data_files) > 0 else False
|
91
|
+
done_writing_data = isinstance(self._most_recent_hplc_status,
|
92
|
+
HPLCAvailStatus) and old_status != self._most_recent_hplc_status and file_exists
|
93
|
+
return done_writing_data
|
94
|
+
|
95
|
+
def check_hplc_ready_with_data(self) -> bool:
|
96
|
+
"""Checks if ChemStation has finished writing data and can be read back.
|
97
|
+
|
98
|
+
: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
|
99
|
+
|
100
|
+
:return: Return True if data can be read back, else False.
|
101
|
+
"""
|
102
|
+
self._set_status()
|
103
|
+
|
104
|
+
timeout = 10 * 60
|
105
|
+
hplc_run_done = polling.poll(
|
106
|
+
lambda: self._check_data_status(),
|
107
|
+
timeout=timeout,
|
108
|
+
step=30
|
109
|
+
)
|
110
|
+
|
111
|
+
return hplc_run_done
|
112
|
+
|
113
|
+
def get_spectrum(self):
|
114
|
+
""" Load last chromatogram for any channel in spectra dictionary."""
|
115
|
+
last_file = self.data_files[-1] if len(self.data_files) > 0 else None
|
116
|
+
|
117
|
+
if last_file is None:
|
118
|
+
raise IndexError
|
119
|
+
|
120
|
+
for channel, spec in self.controller.spectra.items():
|
121
|
+
spec.load_spectrum(data_path=last_file, channel=channel)
|
122
|
+
self.logger.info("%s chromatogram loaded.", channel)
|
123
|
+
|
124
|
+
def _send(self, cmd: str, cmd_no: int, num_attempts=5) -> None:
|
125
|
+
"""Low-level execution primitive. Sends a command string to HPLC.
|
126
|
+
|
127
|
+
:param cmd: string to be sent to HPLC
|
128
|
+
:param cmd_no: Command number
|
129
|
+
:param num_attempts: Number of attempts to send the command before raising exception.
|
130
|
+
:raises IOError: Could not write to command file.
|
131
|
+
"""
|
132
|
+
err = None
|
133
|
+
for _ in range(num_attempts):
|
134
|
+
time.sleep(1)
|
135
|
+
try:
|
136
|
+
with open(self.cmd_file, "w", encoding="utf8") as cmd_file:
|
137
|
+
cmd_file.write(f"{cmd_no} {cmd}")
|
138
|
+
except IOError as e:
|
139
|
+
err = e
|
140
|
+
self.logger.warning("Failed to send command; trying again.")
|
141
|
+
continue
|
142
|
+
else:
|
143
|
+
self.logger.info("Sent command #%d: %s.", cmd_no, cmd)
|
144
|
+
return
|
145
|
+
else:
|
146
|
+
raise IOError(f"Failed to send command #{cmd_no}: {cmd}.") from err
|
147
|
+
|
148
|
+
def _receive(self, cmd_no: int, num_attempts=100) -> str:
|
149
|
+
"""Low-level execution primitive. Recives a response from HPLC.
|
150
|
+
|
151
|
+
:param cmd_no: Command number
|
152
|
+
:param num_attempts: Number of retries to open reply file
|
153
|
+
:raises IOError: Could not read reply file.
|
154
|
+
:return: ChemStation response
|
155
|
+
"""
|
156
|
+
err = None
|
157
|
+
for _ in range(num_attempts):
|
158
|
+
time.sleep(1)
|
159
|
+
|
160
|
+
try:
|
161
|
+
with open(self.reply_file, "r", encoding="utf_16") as reply_file:
|
162
|
+
response = reply_file.read()
|
163
|
+
except OSError as e:
|
164
|
+
err = e
|
165
|
+
self.logger.warning("Failed to read from reply file; trying again.")
|
166
|
+
continue
|
167
|
+
|
168
|
+
try:
|
169
|
+
first_line = response.splitlines()[0]
|
170
|
+
response_no = int(first_line.split()[0])
|
171
|
+
except IndexError as e:
|
172
|
+
err = e
|
173
|
+
self.logger.warning("Malformed response %s; trying again.", response)
|
174
|
+
continue
|
175
|
+
|
176
|
+
# check that response corresponds to sent command
|
177
|
+
if response_no == cmd_no:
|
178
|
+
self.logger.info("Reply: \n%s", response)
|
179
|
+
return response
|
180
|
+
else:
|
181
|
+
self.logger.warning(
|
182
|
+
"Response #: %d != command #: %d; trying again.",
|
183
|
+
response_no,
|
184
|
+
cmd_no,
|
185
|
+
)
|
186
|
+
continue
|
187
|
+
else:
|
188
|
+
raise IOError(f"Failed to receive reply to command #{cmd_no}.") from err
|
189
|
+
|
190
|
+
def sleepy_send(self, cmd: Union[Command, str]):
|
191
|
+
self.send("Sleep 0.1")
|
192
|
+
self.send(cmd)
|
193
|
+
self.send("Sleep 0.1")
|
194
|
+
|
195
|
+
def send(self, cmd: Union[Command, str]):
|
196
|
+
"""Sends a command to Chemstation.
|
197
|
+
|
198
|
+
:param cmd: Command to be sent to HPLC
|
199
|
+
"""
|
200
|
+
if self.cmd_no == MAX_CMD_NO:
|
201
|
+
self.reset_cmd_counter()
|
202
|
+
|
203
|
+
cmd_to_send: str = cmd.value if isinstance(cmd, Command) else cmd
|
204
|
+
self.cmd_no += 1
|
205
|
+
self._send(cmd_to_send, self.cmd_no)
|
206
|
+
|
207
|
+
def receive(self) -> str:
|
208
|
+
"""Returns messages received in reply file.
|
209
|
+
|
210
|
+
:return: ChemStation response
|
211
|
+
"""
|
212
|
+
return self._receive(self.cmd_no)
|
213
|
+
|
214
|
+
def reset_cmd_counter(self):
|
215
|
+
"""Resets the command counter."""
|
216
|
+
self._send(Command.RESET_COUNTER_CMD.value, cmd_no=MAX_CMD_NO + 1)
|
217
|
+
self._receive(cmd_no=MAX_CMD_NO + 1)
|
218
|
+
self.cmd_no = 0
|
219
|
+
|
220
|
+
self.logger.debug("Reset command counter")
|
221
|
+
|
222
|
+
def sleep(self, seconds: int):
|
223
|
+
"""Tells the HPLC to wait for a specified number of seconds.
|
224
|
+
|
225
|
+
:param seconds: number of seconds to wait
|
226
|
+
"""
|
227
|
+
self.send(Command.SLEEP_CMD.value.format(seconds=seconds))
|
228
|
+
self.logger.debug("Sleep command sent.")
|
229
|
+
|
230
|
+
def standby(self):
|
231
|
+
"""Switches all modules in standby mode. All lamps and pumps are switched off."""
|
232
|
+
self.send(Command.STANDBY_CMD)
|
233
|
+
self.logger.debug("Standby command sent.")
|
234
|
+
|
235
|
+
def preprun(self):
|
236
|
+
""" Prepares all modules for run. All lamps and pumps are switched on."""
|
237
|
+
self.send(Command.PREPRUN_CMD)
|
238
|
+
self.logger.debug("PrepRun command sent.")
|
239
|
+
|
240
|
+
def status(self) -> list[Union[HPLCRunningStatus, HPLCAvailStatus, HPLCErrorStatus]]:
|
241
|
+
"""Get device status(es).
|
242
|
+
|
243
|
+
:return: list of ChemStation's current status
|
244
|
+
"""
|
245
|
+
self.send(Command.GET_STATUS_CMD)
|
246
|
+
time.sleep(1)
|
247
|
+
|
248
|
+
try:
|
249
|
+
parsed_response = self.receive().splitlines()[1].split()[1:]
|
250
|
+
except IOError:
|
251
|
+
return [HPLCErrorStatus.NORESPONSE]
|
252
|
+
except IndexError:
|
253
|
+
return [HPLCErrorStatus.MALFORMED]
|
254
|
+
recieved_status = [str_to_status(res) for res in parsed_response]
|
255
|
+
self._most_recent_hplc_status = recieved_status[0]
|
256
|
+
return recieved_status
|
257
|
+
|
258
|
+
def stop_macro(self):
|
259
|
+
"""Stops Macro execution. Connection will be lost."""
|
260
|
+
self.send(Command.STOP_MACRO_CMD)
|
261
|
+
|
262
|
+
def lamp_on(self):
|
263
|
+
"""Turns the UV lamp on."""
|
264
|
+
self.send(Command.LAMP_ON_CMD)
|
265
|
+
|
266
|
+
def lamp_off(self):
|
267
|
+
"""Turns the UV lamp off."""
|
268
|
+
self.send(Command.LAMP_OFF_CMD)
|
269
|
+
|
270
|
+
def pump_on(self):
|
271
|
+
"""Turns on the pump on."""
|
272
|
+
self.send(Command.PUMP_ON_CMD)
|
273
|
+
|
274
|
+
def pump_off(self):
|
275
|
+
"""Turns the pump off."""
|
276
|
+
self.send(Command.PUMP_OFF_CMD)
|
@@ -0,0 +1,232 @@
|
|
1
|
+
import os
|
2
|
+
import time
|
3
|
+
|
4
|
+
from xsdata.formats.dataclass.parsers import XmlParser
|
5
|
+
|
6
|
+
from ..control.table_controller import TableController, HPLCController
|
7
|
+
from ..generated import DadMethod, PumpMethod
|
8
|
+
from ..utils.chromatogram import TIME_FORMAT
|
9
|
+
from ..utils.constants import METHOD_TIMETABLE
|
10
|
+
from ..utils.macro import Command
|
11
|
+
from ..utils.method_types import MethodTimetable, HPLCMethodParams, Param, PType, TimeTableEntry
|
12
|
+
from ..utils.table_types import RegisterFlag, TableOperation
|
13
|
+
|
14
|
+
|
15
|
+
class MethodController(TableController):
|
16
|
+
"""
|
17
|
+
Class containing method related logic
|
18
|
+
"""
|
19
|
+
|
20
|
+
def __init__(self, controller: HPLCController, src: str):
|
21
|
+
super().__init__(controller, src)
|
22
|
+
|
23
|
+
def is_loaded(self, method_name: str):
|
24
|
+
"""Checks if a given method is already loaded into Chemstation. Method name does not need the ".M" extension.
|
25
|
+
|
26
|
+
:param method_name: a Chemstation method
|
27
|
+
:return: True if method is already loaded
|
28
|
+
"""
|
29
|
+
self.send(Command.GET_METHOD_CMD)
|
30
|
+
parsed_response = self.receive().splitlines()[1].split()[1:][0]
|
31
|
+
return method_name in parsed_response
|
32
|
+
|
33
|
+
def switch(self, method_name: str):
|
34
|
+
"""Allows the user to switch between pre-programmed methods. No need to append '.M'
|
35
|
+
to the end of the method name. For example. for the method named 'General-Poroshell.M',
|
36
|
+
only 'General-Poroshell' is needed.
|
37
|
+
|
38
|
+
:param method_name: any available method in Chemstation method directory
|
39
|
+
:raise IndexError: Response did not have expected format. Try again.
|
40
|
+
:raise AssertionError: The desired method is not selected. Try again.
|
41
|
+
"""
|
42
|
+
self.send(Command.SWITCH_METHOD_CMD.value.format(method_dir=self.src,
|
43
|
+
method_name=method_name))
|
44
|
+
|
45
|
+
time.sleep(2)
|
46
|
+
self.send(Command.GET_METHOD_CMD)
|
47
|
+
time.sleep(2)
|
48
|
+
|
49
|
+
# check that method switched
|
50
|
+
for _ in range(10):
|
51
|
+
try:
|
52
|
+
parsed_response = self.receive().splitlines()[1].split()[1:][0]
|
53
|
+
break
|
54
|
+
except IndexError:
|
55
|
+
continue
|
56
|
+
|
57
|
+
assert parsed_response == f"{method_name}.M", "Switching Methods failed."
|
58
|
+
|
59
|
+
def run(self, experiment_name: str):
|
60
|
+
"""This is the preferred method to trigger a run.
|
61
|
+
Starts the currently selected method, storing data
|
62
|
+
under the <data_dir>/<experiment_name>.D folder.
|
63
|
+
The <experiment_name> will be appended with a timestamp in the '%Y-%m-%d-%H-%M' format.
|
64
|
+
Device must be ready.
|
65
|
+
|
66
|
+
:param experiment_name: Name of the experiment
|
67
|
+
"""
|
68
|
+
timestamp = time.strftime(TIME_FORMAT)
|
69
|
+
|
70
|
+
self.send(Command.RUN_METHOD_CMD.value.format(data_dir=self.src,
|
71
|
+
experiment_name=experiment_name,
|
72
|
+
timestamp=timestamp))
|
73
|
+
|
74
|
+
folder_name = f"{experiment_name}_{timestamp}.D"
|
75
|
+
self.controller.data_files.append(os.path.join(self.src, folder_name))
|
76
|
+
|
77
|
+
def load(self, method_name: str):
|
78
|
+
"""Retrieve method details of an existing method. Don't need to append ".M" to the end. This assumes the
|
79
|
+
organic modifier is in Channel B and that Channel A contains the aq layer. Additionally, assumes
|
80
|
+
only two solvents are being used.
|
81
|
+
|
82
|
+
:param method_name: name of method to load details of
|
83
|
+
:raises FileNotFoundError: Method does not exist
|
84
|
+
:return: method details
|
85
|
+
"""
|
86
|
+
method_folder = f"{method_name}.M"
|
87
|
+
method_path = os.path.join(self.src, method_folder, "AgilentPumpDriver1.RapidControl.MethodXML.xml")
|
88
|
+
dad_path = os.path.join(self.src, method_folder, "Agilent1200erDadDriver1.RapidControl.MethodXML.xml")
|
89
|
+
|
90
|
+
if os.path.exists(os.path.join(self.src, f"{method_name}.M")):
|
91
|
+
parser = XmlParser()
|
92
|
+
method = parser.parse(method_path, PumpMethod)
|
93
|
+
dad = parser.parse(dad_path, DadMethod)
|
94
|
+
|
95
|
+
organic_modifier = None
|
96
|
+
aq_modifier = None
|
97
|
+
|
98
|
+
if len(method.solvent_composition.solvent_element) == 2:
|
99
|
+
for solvent in method.solvent_composition.solvent_element:
|
100
|
+
if solvent.channel == "Channel_A":
|
101
|
+
aq_modifier = solvent
|
102
|
+
elif solvent.channel == "Channel_B":
|
103
|
+
organic_modifier = solvent
|
104
|
+
|
105
|
+
return MethodTimetable(
|
106
|
+
first_row=HPLCMethodParams(
|
107
|
+
organic_modifier=Param(val=organic_modifier.percentage,
|
108
|
+
chemstation_key=RegisterFlag.SOLVENT_B_COMPOSITION,
|
109
|
+
ptype=PType.NUM),
|
110
|
+
flow=Param(val=method.flow,
|
111
|
+
chemstation_key=RegisterFlag.FLOW,
|
112
|
+
ptype=PType.NUM),
|
113
|
+
maximum_run_time=Param(val=method.stop_time,
|
114
|
+
chemstation_key=RegisterFlag.MAX_TIME,
|
115
|
+
ptype=PType.NUM),
|
116
|
+
temperature=Param(val=None,
|
117
|
+
chemstation_key=[RegisterFlag.COLUMN_OVEN_TEMP1,
|
118
|
+
RegisterFlag.COLUMN_OVEN_TEMP2],
|
119
|
+
ptype=PType.NUM),
|
120
|
+
inj_vol=Param(val=None,
|
121
|
+
chemstation_key=None,
|
122
|
+
ptype=PType.NUM),
|
123
|
+
equ_time=Param(val=None,
|
124
|
+
chemstation_key=None,
|
125
|
+
ptype=PType.NUM)),
|
126
|
+
subsequent_rows=[
|
127
|
+
TimeTableEntry(
|
128
|
+
start_time=tte.time,
|
129
|
+
organic_modifer=tte.percent_b,
|
130
|
+
flow=method.flow
|
131
|
+
) for tte in method.timetable.timetable_entry
|
132
|
+
],
|
133
|
+
dad_wavelengthes=dad.signals.signal,
|
134
|
+
organic_modifier=organic_modifier,
|
135
|
+
modifier_a=aq_modifier
|
136
|
+
)
|
137
|
+
else:
|
138
|
+
raise FileNotFoundError
|
139
|
+
|
140
|
+
def edit(self, updated_method: MethodTimetable):
|
141
|
+
"""Updated the currently loaded method in ChemStation with provided values.
|
142
|
+
|
143
|
+
:param updated_method: the method with updated values, to be sent to Chemstation to modify the currently loaded method.
|
144
|
+
"""
|
145
|
+
initial_organic_modifier: Param = updated_method.first_row.organic_modifier
|
146
|
+
max_time: Param = updated_method.first_row.maximum_run_time
|
147
|
+
temp: Param = updated_method.first_row.temperature
|
148
|
+
injvol: Param = updated_method.first_row.inj_vol
|
149
|
+
equalib_time: Param = updated_method.first_row.equ_time
|
150
|
+
flow: Param = updated_method.first_row.flow
|
151
|
+
|
152
|
+
# Method settings required for all runs
|
153
|
+
self.send(TableOperation.DELETE_TABLE.value.format(register=METHOD_TIMETABLE.register,
|
154
|
+
table_name=METHOD_TIMETABLE.name, ))
|
155
|
+
self._update_param(initial_organic_modifier)
|
156
|
+
self._update_param(flow)
|
157
|
+
self._update_param(Param(val="Set",
|
158
|
+
chemstation_key=RegisterFlag.STOPTIME_MODE,
|
159
|
+
ptype=PType.STR))
|
160
|
+
self._update_param(max_time)
|
161
|
+
self._update_param(Param(val="Off",
|
162
|
+
chemstation_key=RegisterFlag.POSTIME_MODE,
|
163
|
+
ptype=PType.STR))
|
164
|
+
|
165
|
+
self.send("DownloadRCMethod PMP1")
|
166
|
+
|
167
|
+
self._update_method_timetable(updated_method.subsequent_rows)
|
168
|
+
|
169
|
+
def _update_method_timetable(self, timetable_rows: list[TimeTableEntry]):
|
170
|
+
self.sleepy_send('Local Rows')
|
171
|
+
self._get_table_rows(METHOD_TIMETABLE)
|
172
|
+
|
173
|
+
self.sleepy_send('DelTab RCPMP1Method[1], "Timetable"')
|
174
|
+
res = self._get_table_rows(METHOD_TIMETABLE)
|
175
|
+
while "ERROR" not in res:
|
176
|
+
self.sleepy_send('DelTab RCPMP1Method[1], "Timetable"')
|
177
|
+
res = self._get_table_rows(METHOD_TIMETABLE)
|
178
|
+
|
179
|
+
self.sleepy_send('NewTab RCPMP1Method[1], "Timetable"')
|
180
|
+
self._get_table_rows(METHOD_TIMETABLE)
|
181
|
+
|
182
|
+
for i, row in enumerate(timetable_rows):
|
183
|
+
if i == 0:
|
184
|
+
self.send('Sleep 1')
|
185
|
+
self.sleepy_send('InsTabRow RCPMP1Method[1], "Timetable"')
|
186
|
+
self.send('Sleep 1')
|
187
|
+
|
188
|
+
self.sleepy_send('NewColText RCPMP1Method[1], "Timetable", "Function", "SolventComposition"')
|
189
|
+
self.sleepy_send(f'NewColVal RCPMP1Method[1], "Timetable", "Time", {row.start_time}')
|
190
|
+
self.sleepy_send(
|
191
|
+
f'NewColVal RCPMP1Method[1], "Timetable", "SolventCompositionPumpChannel2_Percentage", {row.organic_modifer}')
|
192
|
+
|
193
|
+
self.send('Sleep 1')
|
194
|
+
self.sleepy_send("DownloadRCMethod PMP1")
|
195
|
+
self.send('Sleep 1')
|
196
|
+
else:
|
197
|
+
self.sleepy_send('InsTabRow RCPMP1Method[1], "Timetable"')
|
198
|
+
self._get_table_rows(METHOD_TIMETABLE)
|
199
|
+
|
200
|
+
self.sleepy_send(
|
201
|
+
f'SetTabText RCPMP1Method[1], "Timetable", Rows, "Function", "SolventComposition"')
|
202
|
+
self.sleepy_send(
|
203
|
+
f'SetTabVal RCPMP1Method[1], "Timetable", Rows, "Time", {row.start_time}')
|
204
|
+
self.sleepy_send(
|
205
|
+
f'SetTabVal RCPMP1Method[1], "Timetable", Rows, "SolventCompositionPumpChannel2_Percentage", {row.organic_modifer}')
|
206
|
+
|
207
|
+
self.send("Sleep 1")
|
208
|
+
self.sleepy_send("DownloadRCMethod PMP1")
|
209
|
+
self.send("Sleep 1")
|
210
|
+
self._get_table_rows(METHOD_TIMETABLE)
|
211
|
+
|
212
|
+
def _update_param(self, method_param: Param):
|
213
|
+
"""Change a method parameter, changes what is visibly seen in Chemstation GUI. (changes the first row in the timetable)
|
214
|
+
|
215
|
+
:param method_param: a parameter to update for currently loaded method.
|
216
|
+
"""
|
217
|
+
register = METHOD_TIMETABLE.register
|
218
|
+
setting_command = TableOperation.UPDATE_OBJ_HDR_VAL if method_param.ptype == PType.NUM else TableOperation.UPDATE_OBJ_HDR_TEXT
|
219
|
+
if isinstance(method_param.chemstation_key, list):
|
220
|
+
for register_flag in method_param.chemstation_key:
|
221
|
+
self.send(setting_command.value.format(register=register,
|
222
|
+
register_flag=register_flag,
|
223
|
+
val=method_param.val))
|
224
|
+
else:
|
225
|
+
self.send(setting_command.value.format(register=register,
|
226
|
+
register_flag=method_param.chemstation_key,
|
227
|
+
val=method_param.val))
|
228
|
+
time.sleep(2)
|
229
|
+
|
230
|
+
def stop(self):
|
231
|
+
"""Stops the run. A dialog window will pop up and manual intervention may be required."""
|
232
|
+
self.send(Command.STOP_METHOD_CMD)
|