Merge pull request PolusAI#249 from jfennick/move_mm_viewer_fix

fix imports

Author: jfennick

pyproject.toml

@@ -147,7 +147,7 @@ ignore_errors = false
 # versioneer to the exclude=regex above, but this works.
 
 [[tool.mypy.overrides]]
-module = ["BioSimSpace.*", "MDAnalysis.*", "pymol.*", "rdkit.*", "nmrformd.*", "setuptools.*", "parmed.*", "pdbfixer.*", "openmm.*", "mdtraj.*", "nglview.*"]
+module = ["BioSimSpace.*", "MDAnalysis.*", "pymol.*", "rdkit.*", "nmrformd.*", "setuptools.*", "parmed.*", "pdbfixer.*", "openmm.*", "mdtraj.*", "nglview.*", "ipytree.*", "ipywidgets.*"]
 ignore_missing_imports = true
 
 

src/vis/utils.py

@@ -0,0 +1,150 @@
+from typing import Dict, List, Tuple, Any
+
+
+Json = Dict[str, Any]
+
+
+def parse_step_name_str(step_name: str) -> Tuple[str, int, str]:
+    """The inverse function to step_name_str()
+
+    Args:
+        step_name (str): A string of the same form as returned by step_name_str()
+
+    Raises:
+        Exception: If the argument is not of the same form as returned by step_name_str()
+
+    Returns:
+        Tuple[str, int, str]: The parameters used to create step_name
+    """
+    vals = step_name.split('__')  # double underscore
+    if not len(vals) == 4:
+        raise Exception(f"Error! {step_name} is not of the format \n"
+                        + '{yaml_stem}__step__{i+1}__{step_key}\n'
+                        + 'yaml_stem and step_key should not contain any double underscores.')
+    try:
+        i = int(vals[2])
+    except Exception as ex:
+        raise Exception(f"Error! {step_name} is not of the format \n"
+                        + '{yaml_stem}__step__{i+1}__{step_key}') from ex
+    return (vals[0], i-1, vals[3])
+
+
+# Copied from wic to avoid wic dependency
+def shorten_namespaced_output_name(namespaced_output_name: str, sep: str = ' ') -> Tuple[str, str]:
+    """Removes the intentionally redundant yaml_stem prefixes from the list of
+    step_name_str's embedded in namespaced_output_name which allows each
+    step_name_str to be context-free and unique. This is potentially dangerous,
+    and the only purpose is so we can slightly shorten the output filenames.
+
+    Args:
+        namespaced_output_name (str): A string of the form:
+        '___'.join(namespaces + [step_name_i, out_key])
+        sep (str): The separator used to construct the shortened step name strings.
+
+    Returns:
+        Tuple[str, str]: the first yaml_stem, so this function can be inverted,
+        and namespaced_output_name, with the embedded yaml_stem prefixes
+        removed and double underscores replaced with a single space.
+    """
+    split = namespaced_output_name.split('___')
+    namespaces = split[:-1]
+    output_name = split[-1]
+    strs = []
+    yaml_stem_init = ''
+    if len(namespaces) > 0:
+        yaml_stem_init = parse_step_name_str(namespaces[0])[0]
+        for stepnamestr in namespaces:
+            _, i, step_key = parse_step_name_str(stepnamestr)
+            strs.append(f'step{sep}{i+1}{sep}{step_key}')
+    shortened = '___'.join(strs + [output_name])
+    return (yaml_stem_init, shortened)
+
+
+def recursively_insert_into_dict_tree(tree: Dict, keys: List[str], val: Any) -> Dict:
+    """Recursively inserts a value into a nested tree of Dicts, creating new Dicts as necessary.
+
+    Args:
+        tree (Dict): A nested tree of Dicts.
+        keys (List[str]): The path through the tree to the value.
+        val (Any): The value to be inserted.
+
+    Returns:
+        Dict: The updated tree with val inserted as per the path specified by keys.
+    """
+    if keys == []:
+        return tree
+    key = keys[0]
+    if len(keys) == 1:
+        if isinstance(tree, Dict):
+            if key in tree:
+                tree[key].append(val)
+            else:
+                tree[key] = [val]
+        if isinstance(tree, List):
+            # TODO: Output Directories cause problems with uniqueness of names,
+            # so for now we have to terminate the recursion.
+            tree.append(val)
+        return tree
+    subtree = tree.get(key, {})
+    tree[key] = recursively_insert_into_dict_tree(subtree, keys[1:], val)
+    return tree
+
+
+# Copied from wic to avoid wic dependency
+def parse_provenance_output_files(output_json: Json) -> List[Tuple[str, str, str]]:
+    """Parses the primary workflow provenance JSON object.
+
+    Args:
+        output_json (Json): The JSON results object, containing the metadata for all output files.
+
+    Returns:
+        List[Tuple[str, str, str]]: A List of (location, parentdirs, basename) for each output file.
+    """
+    files = []
+    for namespaced_output_name, obj in output_json.items():
+        files.append(parse_provenance_output_files_(obj, namespaced_output_name))
+    return [y for x in files for y in x]
+
+
+# Copied from wic to avoid wic dependency
+def parse_provenance_output_files_(obj: Any, parentdirs: str) -> List[Tuple[str, str, str]]:
+    """Parses the primary workflow provenance JSON object.
+
+    Args:
+        obj (Any): The provenance object or one of its recursive sub-objects.
+        parentdirs (str): The directory associated with obj.
+
+    Returns:
+        List[Tuple[str, str, str]]: A List of (location, parentdirs, basename) for each output file.
+    """
+    if isinstance(obj, Dict):
+        if obj.get('class', '') == 'File':
+            return [(str(obj['location']), parentdirs, str(obj['basename']))]  # This basename is a file name
+        if obj.get('class', '') == 'Directory':
+            subdir = parentdirs + '/' + obj['basename']  # This basename is a directory name
+            return parse_provenance_output_files_(obj['listing'], subdir)
+    if isinstance(obj, List):
+        files = []
+        for o in obj:
+            files.append(parse_provenance_output_files_(o, parentdirs))
+        # Should we flatten?? This will lose the structure of 2D (and higher) array outputs.
+        return [y for x in files for y in x]
+    return []
+
+
+def provenance_list_to_tree(files: List[Tuple[str, str, str]]) -> Dict:
+    """Converts the flattened list of workflow steps into a nested tree of Dicts corresponding to subworkflows.
+
+    Args:
+        files (List[Tuple[str, str, str]]): This should be the output of parse_provenance_output_files(...)
+
+    Returns:
+        Dict: A nested tree of Dicts corresponding to subworkflows.
+    """
+    tree: Dict = {}
+    for location, namespaced_output_name, basename in files:
+        namespaces = namespaced_output_name.split('___')
+        # print(yaml.dump(tree))
+        # print((location, namespaced_output_name, basename))
+        tree = recursively_insert_into_dict_tree(tree, namespaces, (location, namespaced_output_name, basename))
+    return tree

src/vis/viewer.py

@@ -17,7 +17,7 @@
 from ipytree import Tree, Node
 from ipywidgets import HBox
 
-from wic import utils
+from . import utils
 from . import filewatcher