pynmrstar 3.3.5__cp312-cp312-macosx_11_0_arm64.whl

pynmrstar/parser.py

@@ -0,0 +1,287 @@
+import logging
+import re
+from typing import Optional
+
+from pynmrstar import definitions, cnmrstar, entry as entry_mod, loop as loop_mod, saveframe as saveframe_mod, schema as schema_mod
+from pynmrstar.exceptions import ParsingError
+
+logger = logging.getLogger('pynmrstar')
+
+
+class Parser(object):
+    """Parses an entry. You should not ever use this class directly."""
+
+    def __init__(self, entry_to_parse_into: 'entry_mod.Entry' = None) -> None:
+
+        # Just make an entry to parse into if called with no entry passed
+        if entry_to_parse_into is None:
+            entry_to_parse_into = entry_mod.Entry.from_scratch("")
+
+        self.ent: entry_mod.Entry = entry_to_parse_into
+        self.full_data: str = ""
+        self.token: str = ""
+        self.source: str = "unknown"
+        self.delimiter: str = " "
+        self.line_number: int = 0
+
+    def get_token(self) -> str:
+        """ Returns the next token in the parsing process."""
+
+        try:
+            self.token, self.line_number, self.delimiter = cnmrstar.get_token_full()
+        except ValueError as err:
+            raise ParsingError(str(err))
+
+        return self.token
+
+    @staticmethod
+    def load_data(data: str) -> None:
+        """ Loads data in preparation of parsing and cleans up newlines
+        and massages the data to make parsing work properly when multi-line
+        values aren't as expected. Useful for manually getting tokens from
+        the parser."""
+
+        # Fix DOS line endings
+        data = data.replace("\r\n", "\n").replace("\r", "\n")
+        # Change '\n; data ' started multi-lines to '\n;\ndata'
+        data = re.sub(r'\n;([^\n]+?)\n', r'\n;\n\1\n', data)
+
+        cnmrstar.load_string(data)
+
+    def parse(self,
+              data: str,
+              source: str = "unknown",
+              raise_parse_warnings: bool = False,
+              convert_data_types: bool = False,
+              schema: 'schema_mod.Schema' = None) -> 'entry_mod.Entry':
+        """ Parses the string provided as data as an NMR-STAR entry
+        and returns the parsed entry. Raises ParsingError on exceptions.
+
+        Set raise_parse_warnings to raise an exception if the file has
+        something technically incorrect, but still parsable.
+
+        Following is a list of the types of errors that would trigger
+        raise_parse_warnings:
+
+        * A loop with no data was found.
+        * A loop with no tags or values was found.
+        * A tag with an improper multi-line value was found.
+        Multi-line values should look like this:
+        \n;\nThe multi-line\nvalue here.\n;\n
+        but the tag looked like this:
+        \n; The multi-line\nvalue here.\n;\n"""
+
+        self.load_data(data)
+        self.get_token()
+
+        # Make sure this is actually a STAR file
+        if not self.token.lower().startswith("data_"):
+            raise ParsingError("Invalid file. NMR-STAR files must start with 'data_' followed by the data name. "
+                               f"Did you accidentally select the wrong file? Your file started with '{self.token}'.",
+                               self.line_number)
+
+        # Make sure there is a data name
+        elif len(self.token) < 6:
+            raise ParsingError("'data_' must be followed by data name. Simply 'data_' is not allowed.",
+                               self.line_number)
+
+        if self.delimiter != " ":
+            raise ParsingError("The data_ keyword may not be quoted or semicolon-delimited.",
+                               self.line_number)
+
+        # Set the entry_id
+        self.ent._entry_id = self.token[5:]
+        self.source = source
+
+        # We are expecting to get saveframes
+        while self.get_token() is not None:
+
+            if not self.token.lower().startswith("save_"):
+                raise ParsingError(f"Only 'save_NAME' is valid in the body of a NMR-STAR file. Found '{self.token}'.",
+                                   self.line_number)
+
+            if len(self.token) < 6:
+                raise ParsingError("'save_' must be followed by saveframe name. You have a 'save_' tag which is "
+                                   "illegal without a specified saveframe name.", self.line_number)
+
+            if self.delimiter != " ":
+                raise ParsingError("The save_ keyword may not be quoted or semicolon-delimited.",
+                                   self.line_number)
+
+            # Add the saveframe
+            cur_frame: Optional[saveframe_mod.Saveframe] = saveframe_mod.Saveframe.from_scratch(self.token[5:],
+                                                                                                source=source)
+            self.ent.add_saveframe(cur_frame)
+
+            # We are in a saveframe
+            while self.get_token() is not None:
+
+                if self.token.lower() == "loop_":
+                    if self.delimiter != " ":
+                        raise ParsingError("The loop_ keyword may not be quoted or semicolon-delimited.",
+                                           self.line_number)
+
+                    cur_loop: Optional[loop_mod.Loop] = loop_mod.Loop.from_scratch(source=source)
+
+                    # We are in a loop
+                    cur_data = []
+                    seen_data = False
+                    in_loop = True
+                    while in_loop and self.get_token() is not None:
+
+                        # Add a tag if it isn't quoted - if quoted, it should be treated as a data value
+                        if self.token.startswith("_") and self.delimiter == " ":
+                            try:
+                                cur_loop.add_tag(self.token)
+                            except ValueError as err:
+                                raise ParsingError(str(err), self.line_number)
+
+                        # On to data
+                        else:
+
+                            # Now that we have the tags we can add the loop
+                            #  to the current saveframe
+                            try:
+                                cur_frame.add_loop(cur_loop)
+                            except ValueError as err:
+                                raise ParsingError(str(err), self.line_number)
+
+                            # We are in the data block of a loop
+                            while self.token is not None:
+                                if self.token.lower() == "stop_":
+                                    if self.delimiter != " ":
+                                        raise ParsingError(
+                                            "The stop_ keyword may not be quoted or semicolon-delimited.",
+                                            self.line_number)
+                                    if len(cur_loop.tags) == 0:
+                                        if raise_parse_warnings:
+                                            raise ParsingError("Loop with no tags.", self.line_number)
+                                        else:
+                                            logger.warning('Loop with no tags in parsed file on line: %s',
+                                                           self.line_number)
+                                        cur_loop = None
+                                    if not seen_data:
+                                        if raise_parse_warnings:
+                                            raise ParsingError("Loop with no data.", self.line_number)
+                                        else:
+                                            logger.warning("Loop with no data on line: %s", self.line_number)
+
+                                    if len(cur_data) > 0:
+                                        if len(cur_data) % len(cur_loop.tags) != 0:
+                                            raise ParsingError(f"The loop being parsed, '{cur_loop.category}' does "
+                                                               f"not have the expected number of data elements. This "
+                                                               f"indicates that either one or more tag values are "
+                                                               f"either missing from or duplicated in this loop.",
+                                                               self.line_number)
+                                        try:
+                                            cur_loop.add_data(cur_data,
+                                                              rearrange=True,
+                                                              convert_data_types=convert_data_types,
+                                                              schema=schema)
+                                        # If there is an issue with the loops during parsing, raise a parse error
+                                        #  rather than the ValueError that would be raised if they made the mistake
+                                        #   directly
+                                        except ValueError as e:
+                                            raise ParsingError(str(e))
+                                    cur_data = []
+
+                                    cur_loop = None
+                                    in_loop = False
+                                    break
+                                elif self.token.startswith("_") and self.delimiter == " ":
+                                    raise ParsingError("Cannot have more loop tags after loop data. Or perhaps this "
+                                                       f"was a data value which was not quoted (but must be, "
+                                                       f"if it starts with '_')? Value: '{self.token}'.",
+                                                       self.line_number)
+                                else:
+                                    if len(cur_loop.tags) == 0:
+                                        raise ParsingError("Data value found in loop before any loop tags were "
+                                                           "defined. Value: '{self.token}'",
+                                                           self.line_number)
+
+                                    if self.token.lower() in definitions.RESERVED_KEYWORDS and self.delimiter == " ":
+                                        error = "Cannot use keywords as data values unless quoted or semi-colon " \
+                                                "delimited. Perhaps this is a loop that wasn't properly terminated " \
+                                                "with a 'stop_' keyword before the saveframe ended or another loop " \
+                                                f"began? Value found where 'stop_' or another data value expected: " \
+                                                f"'{self.token}'."
+                                        if len(cur_data) > 0:
+                                            error += f" Last loop data element parsed: '{cur_data[-1]}'."
+                                        raise ParsingError(error, self.line_number)
+                                    cur_data.append(self.token)
+                                    seen_data = True
+
+                                # Get the next token
+                                self.get_token()
+
+                    if not self.token:
+                        raise ParsingError(f"Loop improperly terminated at end of file. Loops must end with the "
+                                           f"'stop_' token, but the file ended without the stop token.",
+                                           self.line_number)
+                    if self.token.lower() != 'stop_':
+                        raise ParsingError(f"Loop improperly terminated at end of file. Loops must end with the "
+                                           f"'stop_' token, but the token '{self.token}' was found instead.",
+                                           self.line_number)
+
+                # Close saveframe
+                elif self.token.lower() == "save_":
+                    if self.delimiter not in " ;":
+                        raise ParsingError("The save_ keyword may not be quoted or semicolon-delimited.",
+                                           self.line_number)
+
+                    if cur_frame.tag_prefix is None:
+                        raise ParsingError("The tag prefix was never set! Either the saveframe had no tags, you "
+                                           "tried to read a version 2.1 file, or there is something else wrong with "
+                                           f"your file. Saveframe error occurred within: '{cur_frame.name}'",
+                                           line_number=self.line_number)
+                    break
+
+                # Invalid content in saveframe
+                elif not self.token.startswith("_"):
+                    if cur_frame.name == 'internaluseyoushouldntseethis_frame':
+                        raise ParsingError(f"Invalid token found in loop contents. Expecting 'loop_' "
+                                           f"but found: '{self.token}'", line_number=self.line_number)
+                    else:
+                        raise ParsingError(f"Invalid token found in saveframe '{cur_frame.name}'. Expecting a tag, "
+                                           f"loop, or 'save_' token but found: '{self.token}'",
+                                           line_number=self.line_number)
+
+                # Add a tag
+                else:
+                    if self.delimiter != " ":
+                        raise ParsingError(f"Saveframe tags may not be quoted or semicolon-delimited. Quoted tag: '"
+                                           f"{self.token}'.",
+                                           self.line_number)
+                    cur_tag: Optional[str] = self.token
+
+                    # We are in a saveframe and waiting for the saveframe tag
+                    self.get_token()
+                    if self.delimiter == " ":
+                        if self.token.lower() in definitions.RESERVED_KEYWORDS:
+                            raise ParsingError("Cannot use keywords as data values unless quoted or semi-colon "
+                                               f"delimited. Illegal value: '{self.token}'", self.line_number)
+                        if self.token.startswith("_"):
+                            raise ParsingError(
+                                "Cannot have a tag value start with an underscore unless the entire value "
+                                "is quoted. You may be missing a data value on the previous line. "
+                                f"Illegal value: '{self.token}'", self.line_number)
+                    try:
+                        cur_frame.add_tag(cur_tag,
+                                          self.token,
+                                          convert_data_types=convert_data_types,
+                                          schema=schema)
+                    except ValueError as err:
+                        raise ParsingError(str(err), line_number=self.line_number)
+
+            if not self.token or self.token.lower() != "save_":
+                raise ParsingError("Saveframe improperly terminated at end of file. Saveframes must be terminated "
+                                   "with the 'save_' token.",
+                                   self.line_number)
+
+        # Free the memory of the original copy of the data we parsed
+        self.full_data = None
+
+        # Reset the parser
+        cnmrstar.reset()
+
+        return self.ent