From c533533518e6f24f050144598eb9ef7af7a4affb Mon Sep 17 00:00:00 2001
From: Stefan Bienert <stefan.bienert@unibas.ch>
Date: Mon, 9 Dec 2024 15:19:21 +0100
Subject: [PATCH] Code cleanup

---
 projects/2024-12-ma-denv/example_index.csv.gz | Bin 0 -> 206 bytes
 .../2024-12-ma-denv/example_result.cif.gz     | Bin 0 -> 84616 bytes
 .../example_swissmodelcif.cif.gz              | Bin 0 -> 82591 bytes
 .../2024-12-ma-denv/example_unp_data.json.gz  | Bin 0 -> 2430 bytes
 projects/2024-12-ma-denv/macif.py             | 186 ++++++++++++++++
 .../2024-12-ma-denv/translate2modelcif.py     | 203 ++----------------
 6 files changed, 199 insertions(+), 190 deletions(-)
 create mode 100755 projects/2024-12-ma-denv/example_index.csv.gz
 create mode 100644 projects/2024-12-ma-denv/example_result.cif.gz
 create mode 100755 projects/2024-12-ma-denv/example_swissmodelcif.cif.gz
 create mode 100644 projects/2024-12-ma-denv/example_unp_data.json.gz
 create mode 100644 projects/2024-12-ma-denv/macif.py

diff --git a/projects/2024-12-ma-denv/example_index.csv.gz b/projects/2024-12-ma-denv/example_index.csv.gz
new file mode 100755
index 0000000000000000000000000000000000000000..23d5092b7f3babf8a77f1c6d7fa886c7adaed01c
GIT binary patch
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literal 0
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diff --git a/projects/2024-12-ma-denv/example_result.cif.gz b/projects/2024-12-ma-denv/example_result.cif.gz
new file mode 100644
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diff --git a/projects/2024-12-ma-denv/example_swissmodelcif.cif.gz b/projects/2024-12-ma-denv/example_swissmodelcif.cif.gz
new file mode 100755
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diff --git a/projects/2024-12-ma-denv/macif.py b/projects/2024-12-ma-denv/macif.py
new file mode 100644
index 0000000..da5b9c4
--- /dev/null
+++ b/projects/2024-12-ma-denv/macif.py
@@ -0,0 +1,186 @@
+"""mmCIF editing for ModelArchive depositions.
+
+Supposed to look like gemmi.cif but with some convenience on top. Not meant to
+show high-performance but help preparing ModelCIF files for a MA deposition.
+Use for 'one time' jobs, not as frequently run tool in a service/ pipeline."""
+
+import gzip
+
+# For whatever reason, 'no-name-in-module' can not be silenced by config atm
+# pylint: disable=no-name-in-module
+from gemmi import cif
+
+# pylint: enable=no-name-in-module
+import gemmi
+
+
+def _gemmi_quote(value):
+    """Quote string values when necessary."""
+    if (
+        isinstance(value, str)
+        and " " in value
+        and not (value.startswith("'") and value.endswith("'"))
+        and not (value.startswith('"') and value.endswith('"'))
+    ):
+        return cif.quote(value)
+    return value
+
+
+class MABlock:
+    """gemmi.cif wrapper that skips reading/ documents and jumps right into
+    gemmi.cif.Block objects. You have all the gemmi.cif.Block functionality
+    available plus our own convenience functions on top."""
+
+    def __init__(self, model_data):
+        """Initialise a single Block from a file."""
+        self.source = model_data
+        self.doc = cif.read(model_data)
+        self.block = self.doc.sole_block()
+
+        self._targets = None
+        self._polymer_targets = None
+
+    def __getattr__(self, name):
+        """If an attribute is not found, try self.block before exception."""
+        # The catch here is: when asking for self.foo,
+        # self.__getattribute__(self, "foo") is executed first. If "foo" is
+        # not found in self, self.__getattr__(self, "foo") is called. So here
+        # we already know, that "foo" is not there and we can check the
+        # original block.
+        if hasattr(self.block, name):
+            return getattr(self.block, name)
+        raise AttributeError(
+            f"'{type(self).__name__}' object has no attribute '{name}'"
+        )
+
+    @property
+    def targets(self):
+        """Info about targets."""
+        if self._targets is not None:
+            return self._targets
+        self._targets = {}
+        table = self.find("_ma_target_entity.", ["entity_id"])
+        for row in table:
+            if row["entity_id"] in self._targets:
+                raise RuntimeError(
+                    f"Target with entity_id '{row['entity_id']}' is duplicated."
+                )
+            self._targets[row["entity_id"]] = {
+                "entity_id": row["entity_id"],  # makes live easier for singles
+                "sequence": self.get_sequence(row["entity_id"]),
+            }
+        table = self.find("_entity.", ["id", "type"])
+        for row in table:
+            self._targets[row["id"]]["type"] = row["type"]
+
+        return self._targets
+
+    @property
+    def polymer_targets(self):
+        """Only targets of entity type 'polymer'."""
+        if self._polymer_targets is not None:
+            return self._polymer_targets
+        self._polymer_targets = []
+        for target in self.targets.values():
+            if target["type"] == "polymer":
+                self._polymer_targets.append(target)
+
+        return self._polymer_targets
+
+    def find(self, name, columns):
+        """Get a table with defined colums. Throws an exception if table is not
+        found."""
+        table = self.block.find(name, columns)
+        if len(table) == 0:
+            raise RuntimeError(
+                f"""Table '{name}' with columns '{"', '".join(columns)}' """
+                + "not found."
+            )
+
+        return table
+
+    def get_sequence(self, entity):
+        """Get the sequence of a 'polymer' entity. `entity` is the numeric ID
+        of the entity.
+        Reading sequences is inefficient atm, it reads the whole table for
+        every sequence w/o any caching."""
+        table = self.find("_entity_poly_seq.", ["entity_id", "num", "mon_id"])
+        sequence = ""
+        num = 0
+        for row in table:
+            if row["entity_id"] != entity:
+                continue
+            num += 1
+            assert int(row["num"]) == num
+            sequence += gemmi.find_tabulated_residue(
+                row["mon_id"]
+            ).one_letter_code
+
+        return sequence
+
+    def write_file(self, filename, compress=False, style=cif.Style.Simple):
+        """Write ModelCIF file to disk, compress upon request.
+        Will compress anyways if file ends with '.gz'."""
+        if compress or filename.endswith(".gz"):
+            if not filename.endswith(".gz"):
+                filename += ".gz"
+            with gzip.open(filename, mode="wt", compresslevel=9) as gfh:
+                gfh.write(self.doc.as_string(style))
+        else:
+            self.doc.write_file(filename, style)
+
+    def add_to_category(self, category, match=None, **kwargs):
+        """Add item values to a category.
+        Keyword arguments are reserved for item names."""
+        if category[0] != "_":
+            category = "_" + category
+        if category[-1] != ".":
+            category += "."
+        items = list(kwargs.keys())
+        row = None
+        if match is not None:
+            table = self.find(category, items + [match[0]])
+            for row in table:
+                if row[match[0]] == match[1]:
+                    break
+            if row is None:
+                raise RuntimeError(
+                    f"No item {match[0]}=={match[1]} found in category "
+                    + f"{category}."
+                )
+        else:
+            table = self.find(category, items)
+            assert len(table) == 1
+            row = table[0]
+        for itm, val in kwargs.items():
+            if row[itm] not in [".", "?"]:
+                print(
+                    f"    replacing '{cif.as_string(row[itm])}' with "
+                    + f"'{val}' ({itm})"
+                )
+            row[itm] = _gemmi_quote(val)
+
+    def add_category(self, category, after=None, **kwargs):
+        """Add a new category to the block with only 1 set of values, 1 row
+        thinking of categories as tables. kwargs are reserved for item/ value
+        pairs. after is a special keyword parameter to locate the new category
+        inside the block."""
+        if not category.startswith("_"):
+            category = "_" + category
+        # handle quoting
+        for values in kwargs.values():
+            for i, val in enumerate(values):
+                values[i] = _gemmi_quote(val)
+        self.block.set_mmcif_category(category, kwargs, raw=True)
+
+        if after is None:
+            return
+        if not after.startswith("_"):
+            after = "_" + after
+        if not after.endswith("."):
+            after += "."
+        table = self.block.find_mmcif_category(after)
+        idx = self.block.get_index(table.tags[-1])
+        # be careful with move_item: loops are 1 item and move as a whole,
+        # single line values move per item/ value par.
+        self.block.move_item(-1, idx + 1)
diff --git a/projects/2024-12-ma-denv/translate2modelcif.py b/projects/2024-12-ma-denv/translate2modelcif.py
index aa3a49b..9fca2a7 100644
--- a/projects/2024-12-ma-denv/translate2modelcif.py
+++ b/projects/2024-12-ma-denv/translate2modelcif.py
@@ -3,30 +3,26 @@
 """Check & extend SWISS-MODEL models for ma-denv
 
 Example for running:
-ToDo: Example call
-
-ToDo: Update expected output once script is done
-Expected output in ./modelcif for example above:
-- ma-taas-0272.cif as ModelCIF file
-- ma-taas-0272.zip with accompanying data
-- ma-taas-0272-image.png as image to use in ModelArchive
-- ma-taas-0272-issues.json listing issues for that conversion (if any)
+python translate2modelcif.py --unp-json example_unp_data.json \
+                             example_swissmodelcif.cif.gz \
+                             example_index.csv \
+                             done
+
+This call uses the example data from this directory. You may need to decompress
+some of the files. The resulting './done/example_swissmodelcif.cif.gz' should
+be identical to './example_swissmodelcif.cif.gz'.
+
+Expected output in ./done for example above:
+- example_swissmodelcif.cif.gz as ModelCIF file with extended annotation
 """
 
 from datetime import date
 import argparse
 import csv
-import gzip
 import os
 import sys
 
-# For whatever reason, 'no-name-in-module' can not be silenced by config atm
-# pylint: disable=no-name-in-module
-from gemmi import cif
-
-# pylint: enable=no-name-in-module
-import gemmi
-
+from macif import MABlock
 from uniprotkb import UniProtKBEntryCache
 
 
@@ -84,7 +80,6 @@ def _parse_args():
         metavar="<INPUT MODELCIF FILE>",
         help="Path to a SWISS-MODEL ModelCIF file provided by depositors.",
     )
-    # ToDo: fill '?'
     parser.add_argument(
         "model_info_csv",
         type=str,
@@ -183,7 +178,7 @@ def _update_modelcif(mdl_file, mdl_info, unp_json_file, out_dir, compress):
     Caution: This is for updates BEFORE deposition, this update does not do
     a CIF-style revision history for you!"""
 
-    block = _MABlock(mdl_file)
+    block = MABlock(mdl_file)
     assert len(block.polymer_targets) == 1
     target = block.polymer_targets[0]
     unp = UniProtKBEntryCache(unp_json_file)
@@ -253,178 +248,6 @@ def _update_modelcif(mdl_file, mdl_info, unp_json_file, out_dir, compress):
         )
 
 
-################################################################################
-# FUNCTIONALITY THAT MAY MOVE INTO ITS OWN MODULE
-################################################################################
-
-
-class _MABlock:
-    """gemmi.cif wrapper that skips reading/ documents and jumps right into
-    gemmi.cif.Block objects. You have all the gemmi.cif.Block functionality
-    available plus our own convenience functions on top."""
-
-    def __init__(self, model_data):
-        """Initialise a single Block from a file."""
-        self.source = model_data
-        self.doc = cif.read(model_data)
-        self.block = self.doc.sole_block()
-
-        self._targets = None
-        self._polymer_targets = None
-
-    def __getattr__(self, name):
-        """If an attribute is not found, try self.block before exception."""
-        # The catch here is: when asking for self.foo,
-        # self.__getattribute__(self, "foo") is executed first. If "foo" is
-        # not found in self, self.__getattr__(self, "foo") is called. So here
-        # we already know, that "foo" is not there and we can check the
-        # original block.
-        if hasattr(self.block, name):
-            return getattr(self.block, name)
-        raise AttributeError(
-            f"'{type(self).__name__}' object has no attribute '{name}'"
-        )
-
-    @property
-    def targets(self):
-        """Info about targets."""
-        if self._targets is not None:
-            return self._targets
-        self._targets = {}
-        table = self.find("_ma_target_entity.", ["entity_id"])
-        for row in table:
-            if row["entity_id"] in self._targets:
-                raise RuntimeError(
-                    f"Target with entity_id '{row['entity_id']}' is duplicated."
-                )
-            self._targets[row["entity_id"]] = {
-                "entity_id": row["entity_id"],  # makes live easier for singles
-                "sequence": self.get_sequence(row["entity_id"]),
-            }
-        table = self.find("_entity.", ["id", "type"])
-        for row in table:
-            self._targets[row["id"]]["type"] = row["type"]
-
-        return self._targets
-
-    @property
-    def polymer_targets(self):
-        """Only targets of entity type 'polymer'."""
-        if self._polymer_targets is not None:
-            return self._polymer_targets
-        self._polymer_targets = []
-        for target in self.targets.values():
-            if target["type"] == "polymer":
-                self._polymer_targets.append(target)
-
-        return self._polymer_targets
-
-    def find(self, name, columns):
-        """Get a table with defined colums. Throws an exception if table is not
-        found."""
-        table = self.block.find(name, columns)
-        if len(table) == 0:
-            raise RuntimeError(
-                f"""Table '{name}' with columns '{"', '".join(columns)}' """
-                + "not found."
-            )
-
-        return table
-
-    def get_sequence(self, entity):
-        """Get the sequence of a 'polymer' entity. `entity` is the numeric ID
-        of the entity.
-        Reading sequences is inefficient atm, it reads the whole table for
-        every sequence w/o any caching."""
-        table = self.find("_entity_poly_seq.", ["entity_id", "num", "mon_id"])
-        sequence = ""
-        num = 0
-        for row in table:
-            if row["entity_id"] != entity:
-                continue
-            num += 1
-            assert int(row["num"]) == num
-            sequence += gemmi.find_tabulated_residue(
-                row["mon_id"]
-            ).one_letter_code
-
-        return sequence
-
-    def write_file(self, filename, compress=False, style=cif.Style.Simple):
-        """Write ModelCIF file to disk, compress upon request.
-        Will compress anyways if file ends with '.gz'."""
-        if compress or filename.endswith(".gz"):
-            if not filename.endswith(".gz"):
-                filename += ".gz"
-            with gzip.open(filename, mode="wt", compresslevel=9) as gfh:
-                gfh.write(self.doc.as_string(style))
-        else:
-            self.doc.write_file(filename, style)
-
-    def add_to_category(self, category, match=None, **kwargs):
-        """Add item values to a category.
-        Keyword arguments are reserved for item names."""
-        if category[0] != "_":
-            category = "_" + category
-        if category[-1] != ".":
-            category += "."
-        items = list(kwargs.keys())
-        row = None
-        if match is not None:
-            table = self.find(category, items + [match[0]])
-            for row in table:
-                if row[match[0]] == match[1]:
-                    break
-            if row is None:
-                raise RuntimeError(
-                    f"No item {match[0]}=={match[1]} found in category "
-                    + f"{category}."
-                )
-        else:
-            table = self.find(category, items)
-            assert len(table) == 1
-            row = table[0]
-        for itm, val in kwargs.items():
-            if row[itm] not in [".", "?"]:
-                print(
-                    f"    replacing '{cif.as_string(row[itm])}' with "
-                    + f"'{val}' ({itm})"
-                )
-            # ToDo: handle quoting the same way as for add_category
-            row[itm] = cif.quote(val) if " " in val else val
-
-    def add_category(self, category, after=None, **kwargs):
-        """Add a new category to the block with only 1 set of values, 1 row
-        thinking of categories as tables. kwargs are reserved for item/ value
-        pairs. after is a special keyword parameter to locate the new category
-        inside the block."""
-        if not category.startswith("_"):
-            category = "_" + category
-        # handle quoting
-        for values in kwargs.values():
-            for i, val in enumerate(values):
-                if (
-                    isinstance(val, str)
-                    and " " in val
-                    and not (val.startswith("'") and val.endswith("'"))
-                    and not (val.startswith('"') and val.endswith('"'))
-                ):
-                    values[i] = cif.quote(val)
-        self.block.set_mmcif_category(category, kwargs, raw=True)
-
-        if after is None:
-            return
-        if not after.startswith("_"):
-            after = "_" + after
-        if not after.endswith("."):
-            after += "."
-        table = self.block.find_mmcif_category(after)
-        idx = self.block.get_index(table.tags[-1])
-        # be careful with move_item: loops are 1 item and move as a whole,
-        # single line values move per item/ value par.
-        self.block.move_item(-1, idx + 1)
-
-
 ################################################################################
 
 
-- 
GitLab