Examples¶

Tool panel with a simulated run¶

A themed tool panel whose action bar reports the progress of a fake run driven by a timer. In an application, the same calls are driven by job events.

from PySide6.QtCore import QTimer
from PySide6.QtWidgets import QApplication, QComboBox, QPushButton, QSpinBox

from ms_components.theme import apply_theme
from ms_components.tool_panel import ToolPanel

app = QApplication([])
apply_theme("auto", app)

panel = ToolPanel()
options = panel.add_section("Options")
engine = QComboBox()
engine.addItems(["vina", "vinardo"])
options.add_row("Scoring function", engine)
options.add_row("Exhaustiveness", QSpinBox(value=8))
panel.advanced.add_row("Seed", QSpinBox())

total = 50
state = {"done": 0}
bar = panel.action_bar
bar.set_summary(f"{total} ligands selected")
run_button = QPushButton("Run")
bar.add_action(run_button)

timer = QTimer(interval=50)


def tick():
    state["done"] += 1
    bar.set_progress(state["done"], total, unit="ligands")
    if state["done"] == total:
        timer.stop()
        bar.finish("Done", f"{total} ligands docked")


def start():
    state["done"] = 0
    bar.start("Docking…")
    timer.start()


timer.timeout.connect(tick)
run_button.clicked.connect(start)

panel.resize(420, 360)
panel.show()
app.exec()

Three-step wizard¶

from PySide6.QtWidgets import QApplication, QLabel, QLineEdit

from ms_components.ms_stepper import QStepper
from ms_components.theme import apply_theme

app = QApplication([])
apply_theme("auto", app)

stepper = QStepper()

name_step = stepper.add_step("Project", "Name the project")
name = QLineEdit()
name_step.add_widget(name)

files_step = stepper.add_step("Input", "Choose the files")
files_step.add_widget(QLabel("Ligands: ligands.sdf\nReceptor: receptor.pdb"))

review_step = stepper.add_step("Review", "Check and finish")
review_step.add_widget(QLabel("Press Finish to create the project."))

stepper.finished.connect(lambda: print("create project", name.text()))
stepper.finished.connect(app.quit)

stepper.resize(640, 320)
stepper.show()
app.exec()

Job monitor for a running job¶

Attach the monitor to a Workspace and watch a job advance. The task and the job must live in an importable module:

# workers.py
import time

from ms_flow import file_sink, job, task


@task()
def slow_square(value: int) -> dict:
    time.sleep(0.1)
    return {"value": value, "square": value * value}


@job(task=slow_square, output=file_sink("squares.json"))
def slow_squares(params, project):
    yield from range(100)

from PySide6.QtWidgets import QApplication

from ms_components.ms_monitor import MolSuiteMonitorBridge, MolSuiteMonitorWidget
from ms_components.theme import apply_theme
from ms_flow import Workspace
from workers import slow_squares

app = QApplication([])
apply_theme("auto", app)

ms = Workspace(app_id="monitor-demo")
ms.create_or_open_project(name="monitor-demo", folder="./monitor-demo", activate=True)

bridge = MolSuiteMonitorBridge(workspace=ms, poll_ms=500)
monitor = MolSuiteMonitorWidget(bridge=bridge)
bridge.start()
app.aboutToQuit.connect(bridge.stop)   # stop polling before the workspace shuts down

ms.submit(slow_squares, executor="thread")

monitor.resize(1100, 650)
monitor.show()
try:
    app.exec()
finally:
    ms.shutdown()