tasklets

Tasklet functions to be run before or after a Task.

"Tasklets" are simple processing steps which are intended to be run by an Executor after the main Task has finished. These functions help provide a way to handle some common operations which may need to be performed, such as examining an output text file, or doing simple file conversions. These operations can be also be imported for use in first-party Tasks. In particular for ThirdPartyTasks, it is not easy to append operations to a Task which is why the Executor mechanism is provided.

Functions:

Name	Description
git_clone	str, location: str, permissions: str): Clone a git repo.
clone_smalldata	str): Clone smalldata_tools based on the location of the producer file.
concat_files	str, in_files_glob: str, out_file: str): Concatenate a group of files into a single output file.
grep	str, in_file: str) -> str | List[str]: grep for text in a specific file. Returns the results.
indexamajig_summary_indexing_rate	str) -> Dict[str, str]: Parse an output stream file to determine indexed patterns/indexing rate.
compare_hkl_fom_summary	str, figure_display_name: str) -> Tuple[Dict[str, str], Optional[ElogSummaryPlots]]: Extract the figure of merit and produce a plot of figure of merit/resolution ring.
setup_dimple_uglymol	str, experiment: str, density_display_name: str ) -> None: Set's up the javascript and HTML files needed to display electron density in the eLog using UglyMol and the output from dimple.

Usage

As tasklets are just functions they can be imported and used within Task code normally if needed.

However, tasklets can also be managed through the Executor in a similar way to environment changes. E.g., to add a tasklet to an Executor instance one would:

First create Executor instance as normal to run the Task

MyTaskRunner: Executor = Executor("RunMyTask")

MyTaskRunner.update_environment(...) # if needed

MyTaskRunner.add_tasklet( tasklet, args, when="before", set_result=False, set_summary=False )

A special substitution syntax can be used in args if specific values from a TaskParameters object will be needed to run the Tasklet: args=("{{ param_to_sub }}", ...)

clone_smalldata(producer_location)

Clone smalldata_tools based on producer location.

Parameters:

Name	Type	Description	Default
producer_location	str	Full path to the producer to be used.	required

Source code in lute/tasks/tasklets.py

def clone_smalldata(producer_location: str) -> None:
    """Clone smalldata_tools based on producer location.

    Args:
        producer_location (str): Full path to the producer to be used.
    """
    from pathlib import Path

    repo: str = "slac-lcls/smalldata_tools"
    location: str = str(Path(producer_location).parent.parent.parent)
    git_clone(repo, location, 0o777)

compare_hkl_fom_summary(shell_file, figure_display_name)

Analyze information produced by CrystFEL's compare_hkl.

Extracts figures of merit information and produces text summary and plots.

Parameters:

Name	Type	Description	Default
shell_file	str	Path to output shell-file containing FOM information.	required
figure_display_name	str	Display name of the figure in the eLog.	required

Source code in lute/tasks/tasklets.py

def compare_hkl_fom_summary(
    shell_file: str, figure_display_name: str
) -> Tuple[Dict[str, str], Optional[ElogSummaryPlots]]:
    """Analyze information produced by CrystFEL's compare_hkl.

    Extracts figures of merit information and produces text summary and plots.

    Args:
        shell_file (str): Path to output `shell-file` containing FOM information.

        figure_display_name (str): Display name of the figure in the eLog.
    """
    import numpy as np
    import holoviews as hv
    import panel as pn

    with open(shell_file, "r") as f:
        lines: List[str] = f.readlines()

    header: str = lines[0]
    fom: str = header.split()[2]
    shells_arr: np.ndarray[np.float64] = np.loadtxt(lines[1:])
    run_params: Dict[str, str] = {fom: str(shells_arr[1])}
    if shells_arr.ndim == 1:
        return run_params, None

    hv.extension("bokeh")
    pn.extension()
    xdim: hv.core.dimension.Dimension = hv.Dimension(
        ("Resolution (A)", "Resolution (A)")
    )
    ydim: hv.core.dimension.Dimension = hv.Dimension((fom, fom))

    angs_bins: np.ndarray[np.float64] = 10.0 / shells_arr[:, 0]
    pts: hv.Points = hv.Points((angs_bins, shells_arr[:, 1]), kdims=[xdim, ydim])
    grid: pn.GridSpec = pn.GridSpec(name="Figures of Merit")
    grid[:2, :2] = pts
    tabs = pn.Tabs(grid)
    return run_params, ElogSummaryPlots(figure_display_name, tabs)

concat_files(location, in_files_glob, out_file)

Concatenate a series of files into a single output file.

Parameters:

Name	Type	Description	Default
location	str	Path to the files to concatenate.	required
in_files_glob	str	A glob to match a series of files at the specified path. These will all be concatenated.	required
out_file	str	Name of the concatenated output.	required

Source code in lute/tasks/tasklets.py

def concat_files(location: str, in_files_glob: str, out_file: str) -> None:
    """Concatenate a series of files into a single output file.

    Args:
        location (str): Path to the files to concatenate.

        in_files_glob (str): A glob to match a series of files at the specified
            path. These will all be concatenated.

        out_file (str): Name of the concatenated output.
    """
    from pathlib import Path
    from typing import BinaryIO

    in_file_path: Path = Path(f"{location}")
    in_file_list: List[Path] = list(in_file_path.rglob(f"{in_files_glob}"))

    wf: BinaryIO
    with open(out_file, "wb") as wf:
        for in_file in in_file_list:
            rf: BinaryIO
            with open(in_file, "rb") as rf:
                shutil.copyfileobj(rf, wf)

git_clone(repo, location, permissions)

Clone a git repository.

Will not overwrite a directory of there is already a folder at the specified location.

Parameters:

Name	Type	Description	Default
repo	str	Name of the repository to clone. Should be specified as: "/"	required
location	str	Path to the location to clone to.	required
permissions	str	Permissions to set on the repository.	required

Source code in lute/tasks/tasklets.py

def git_clone(repo: str, location: str, permissions: int) -> None:
    """Clone a git repository.

    Will not overwrite a directory of there is already a folder at the specified
    location.

    Args:
        repo (str): Name of the repository to clone. Should be specified as:
            "<user_or_organization>/<repository_name>"

        location (str): Path to the location to clone to.

        permissions (str): Permissions to set on the repository.
    """
    repo_only: str = repo.split("/")[1]
    if os.path.exists(f"{location}/{repo_only}"):
        logger.debug(
            f"Repository {repo} already exists at {location}. Will not overwrite."
        )
        return
    cmd: List[str] = [
        "git",
        "clone",
        f"https://github.com/{repo}.git",
        f"{location}/{repo_only}",
    ]
    out: str
    out, _ = subprocess.Popen(
        cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE, universal_newlines=True
    ).communicate()
    modify_permissions(f"{location}/{repo_only}", permissions)

grep(match_str, in_file)

Grep for specific lines of text output.

Parameters:

Name	Type	Description	Default
match_str	str	String to search for.	required
in_file	str	File to search.	required

Returns:

Name	Type	Description
lines	List[str]	The matches. It may be a list with just an empty string if nothing is found.

Source code in lute/tasks/tasklets.py

def grep(match_str: str, in_file: str) -> List[str]:
    """Grep for specific lines of text output.

    Args:
        match_str (str): String to search for.

        in_file (str): File to search.

    Returns:
        lines (List[str]): The matches. It may be a list with just an empty
            string if nothing is found.
    """
    cmd: List[str] = ["grep", match_str, in_file]
    out: str
    out, _ = subprocess.Popen(
        cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE, universal_newlines=True
    ).communicate()

    lines: List[str] = out.split("\n")
    return lines

indexamajig_summary_indexing_rate(stream_file)

Return indexing rate from indexamajig output.

Parameters:

Name	Type	Description	Default
stream_file	str	Input stream file.	required

Source code in lute/tasks/tasklets.py

def indexamajig_summary_indexing_rate(stream_file: str) -> Dict[str, str]:
    """Return indexing rate from indexamajig output.

    Args:
        stream_file (str): Input stream file.
    """
    res: List[str] = grep("Cell parameters", stream_file)
    n_indexed: int
    if res:
        n_indexed = len(res[:-1])
    else:
        n_indexed = 0
    res = grep("End chunk", stream_file)
    n_hits: int
    rate: float
    if res:
        n_hits = len(res[:-1])
        rate = n_indexed / n_hits
    else:
        n_hits = 0
        rate = 0
    return {
        "Number of lattices indexed": str(n_indexed),
        "Indexing rate": f"{rate:.2f}",
    }

modify_permissions(path, permissions)

Recursively set permissions for a path.

Source code in lute/tasks/tasklets.py

def modify_permissions(path: str, permissions: int) -> None:
    """Recursively set permissions for a path."""
    os.chmod(path, permissions)
    for root, dirs, files in os.walk(path):
        for d in dirs:
            os.chmod(os.path.join(root, d), permissions)

        for f in files:
            os.chmod(os.path.join(root, f), permissions)

setup_dimple_uglymol(final_mtz, experiment, density_display_name)

Setup uglymol so electron density can be explored in eLog.

Parameters:

Name	Type	Description	Default
final_mtz	str	Path to the output MTZ file after running dimple.	required
experiment	str	Experiment name.	required
density_display_name	str	Name of the tabbed navigation to find the electron density in the eLog.	required

Source code in lute/tasks/tasklets.py

def setup_dimple_uglymol(
    final_mtz: str, experiment: str, density_display_name: str
) -> None:
    """Setup uglymol so electron density can be explored in eLog.

    Args:
        final_mtz (str): Path to the output MTZ file after running dimple.

        experiment (str): Experiment name.

        density_display_name (str): Name of the tabbed navigation to find the
            electron density in the eLog.
    """
    # We will allow passing a file name to try and guess the display name to use
    display_name: str
    if "." in density_display_name:
        display_name = density_display_name.split(".")[0]
        if "/" in display_name:
            # If it's a path we only want to keep last part of /path/to/filename
            # The standard workflow will name the stream and downstream files
            # <tag>.stream, <tag>.hkl, ...
            display_name = display_name.split("/")[-1]
        else:
            display_name = "density"
    else:
        display_name = density_display_name

    output_path: str = (
        f"/sdf/data/lcls/ds/{experiment[:3]}/{experiment}/stats/summary/{display_name}"
    )
    wasm_path: str = f"{output_path}/wasm"
    logger.debug(f"Electron density path: {output_path}")
    if not os.path.exists(output_path):
        os.makedirs(wasm_path)

    final_pdb: str = f"{final_mtz.split('.')[0]}.pdb"
    uglymol_js_url: str = (
        "https://raw.githubusercontent.com/uglymol/uglymol/master/uglymol.js"
    )
    mtz_js_url: str = (
        "https://raw.githubusercontent.com/uglymol/uglymol.github.io/master/wasm/mtz.js"
    )
    mtz_wasm_url: str = (
        "https://github.com/uglymol/uglymol.github.io/raw/master/wasm/mtz.wasm"
    )

    wget(uglymol_js_url, output_path)
    wget(mtz_js_url, wasm_path)
    wget(mtz_wasm_url, wasm_path)
    shutil.copyfile(final_mtz, f"{output_path}/final.mtz")
    shutil.copyfile(final_pdb, f"{output_path}/final.pdb")

    with open(f"{output_path}/report.html", "w") as f:
        from lute.tasks.util.html import DIMPLE_HTML

        f.write(DIMPLE_HTML)

wget(url, out_dir=None)

Pull down some resource.

Parameters:

Name	Type	Description	Default
url	str	URL of the resource.	required
out_dir	Optional[str]	Path of a directory to write the resource to. If None, will write to the current working directory, which is likely user scratch if running from the eLog.	None

Source code in lute/tasks/tasklets.py

def wget(url: str, out_dir: Optional[str] = None) -> None:
    """Pull down some resource.

    Args:
        url (str): URL of the resource.

        out_dir (Optional[str]): Path of a directory to write the resource to.
            If None, will write to the current working directory, which is
            likely user scratch if running from the eLog.
    """
    cmd: List[str] = ["wget", url]
    if out_dir is not None:
        cmd.extend(["-P", out_dir])

    out, _ = subprocess.Popen(
        cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE, universal_newlines=True
    ).communicate()