#A* ------------------------------------------------------------------- #B* This file contains source code for the PyMOL computer program #C* Copyright (c) Schrodinger, LLC. #D* ------------------------------------------------------------------- #E* It is unlawful to modify or remove this copyright notice. #F* ------------------------------------------------------------------- #G* Please see the accompanying LICENSE file for further information. #H* ------------------------------------------------------------------- #I* Additional authors of this source file include: #-* #-* #-* #Z* ------------------------------------------------------------------- # parser2.py # An improved command parser for PyMOL, but still a terrible kluuge # PyMOL needs to migrate to a real parser soon! # === Goals: # 1. improved 1to1 mapping between pymol "cmd" API and command language # 2. support for named arguments # 3. support for calling arbitrary python functions via this mapping # === Syntatic Examples # * simple commands # command # * commands with arguments # # command value1 # command value1,value2 # command value1,value2,value3 # * commands with named arguments # # command argument1=value1 # command argument1=value1,argument2=value2,argument3=value3 # command argument3=value1,argument2=value2,argument1=value1 # * mixed... # # command value1,argument3=value3,arg # * commands with legacy '=' support for first argument # # command string1=value1 # * which should map to # command string1,value1 # * legacy '=' combined as above # # command string1=value1,value2 # command string1=value1,value2,value3,... # command string1=value1,argument3=value3 # === Burdens placed on API functions... # # None. However, function must have real arguments for error checking. # if True: import re import sys import threading import types import inspect from . import colorprinting class QuietException(Exception): pass # constants for keyword modes SIMPLE = 0 # original pymol parsing (deprecated) MOVIE = 1 # ignore ";", treat entire line as a single command RUN = 2 # run command SPAWN = 3 # for spawn and fork commands ABORT = 4 # terminates command script PYTHON = 5 # pass entire line to python EMBED = 6 # embedded data PYTHON_BLOCK = 7 # embedded python block SKIP = 8 # skipping commands NO_CHECK = 10 # no error checking STRICT = 11 # strict name->argument checking SECURE = 12 # command not available in "secure" mode LEGACY = 13 # support legacy construct str1=val1,... -> str1,val1,... LITERAL = 20 # argument is to be treated as a literal string LITERAL1 = 21 # one regular argument, followed by literal string LITERAL2 = 22 # two regular argument, followed by literal string # key regular expressions arg_name_re = re.compile(r"[A-Za-z0-9_]+\s*\=") nester_char_re = re.compile(r"\(|\)|\[|\]") nester_re = re.compile(r"[^,;]*[\(\[]") arg_pre_nester_re = re.compile(r"([^,;\(\[]+)[\(\[]") arg_post_nester_re = re.compile(r"[^,;\(\[]*") arg_easy_nester_re = re.compile(r"\([^,]*\)|\[[^,]*\]") arg_hard_nester_re = re.compile(r"\(.*\)|\[.*\]") # NOTE '''sdf'sdfs''' doesn't work in below. arg_value_re = re.compile(r"'''[^']*'''|'[^']*'|"+r'"[^"]*"|[^,;]+') def trim_nester(st): # utility routine, returns single instance of a nested string # should be modified to handle quotes too pc = 1 l = len(st) c = 1 while c=LITERAL: # LITERAL argument handling if (mode-LITERAL)==len(result): result.append((None, st[cc:].strip())) return result # clean whitespace st = st.lstrip() if st == '': break # read argument name, if any mo = arg_name_re.match(st) if mo: nam = mo.group(0)[:-1].strip() st = st[mo.end(0):].lstrip() else: nam = None # is one or more nesters present? skip_flag = 0 if nester_re.match(st[cc:]): skip_flag = 1 nest_flag = 1 nest_str = '' while nest_flag: # parse all the nesters nest_flag = 0 # text before nester? mo = arg_pre_nester_re.match(st[cc:]) if mo: nest_str = nest_str + mo.group(1) cc=cc+mo.end(1) # special handling for nesters (selections, lists, tuples, etc.) mo = arg_easy_nester_re.match(st[cc:]) # no internal commas if mo: cnt = len(nester_char_re.findall(mo.group(0))) if cnt % 2 == 1: # make sure nesters are matched in count mo = None if mo: nest_str = nest_str + mo.group(0) cc=cc+mo.end(0) # text after nester? mo = arg_post_nester_re.match(st[cc:]) if mo: post_nester = mo.group(0) cc=cc+mo.end(0) nest_str = nest_str + post_nester nest_flag = 1 # one more cycle else: mo = arg_hard_nester_re.match(st[cc:]) if mo: se = trim_nester(mo.group(0)) if se is None: colorprinting.error("Error: "+st) colorprinting.error("Error: "+" "*cc+"^ syntax error (type 1).") raise QuietException else: cc = cc + len(se) nest_str = nest_str + se # text after nester? mo = arg_post_nester_re.match(st[cc:]) if mo: nest_str = nest_str + mo.group(0) cc=cc+mo.end(0) nest_flag = 1 # one more cycle if not len(nest_str): # we must have failed to parse... skip_flag = 0 else: result.append((nam, nest_str.strip())) if not skip_flag: # no nester, so just read normal argument value argval = None mo = arg_value_re.match(st[cc:]) if not mo: if(st[cc:cc+1]!=','): colorprinting.error("Error: "+st) colorprinting.error("Error: "+" "*cc+"^ syntax error (type 2).") raise QuietException else: # allow blank arguments result.append((nam,None)) else: argval = mo.group(0) cc=cc+mo.end(0) while 1: # pickup unqouted characters after quotes mo = arg_value_re.match(st[cc:]) if not mo: break argval = argval + mo.group(0) cc=cc+mo.end(0) if argval is not None: result.append((nam, argval.strip())) # clean whitespace st = st[cc:].lstrip() cc = 0 # skip over comma if st != '': if st.startswith(','): st = st[1:].lstrip() else: colorprinting.error("Error: "+st) colorprinting.error("Error: "+" "*cc+"^ syntax error (type 3).") raise QuietException if __name__!='__main__': if _self._feedback(_self.fb_module.parser, _self.fb_mask.debugging): _self.fb_debug.write(" parsing-DEBUG: tup: "+str(result)+"\n") return result def dump_str_list(list): lst = list_to_str_list(list) for a in lst: print(a) def list_to_str_list(list,width=77,margin=2): # format strings into a list result = [] ll=len(list) if ll>0: mxln = 1 for a in list: if len(a)>mxln: mxln = len(a) n_col = width//mxln width = width - margin while (n_col * mxln + n_col*2)>width: n_col = n_col - 1 if n_col < 1: n_col = 1 ll = len(list) n_row = len(list)//n_col while (n_row*n_col)= n_row: row = 0 for a in rows: st = margin*' ' row = 0 st = st + ' '.join(a) result.append(st) return result def dump_arg(name,arg_lst,nreq): ac = 0 pc = 0 st = "Usage: "+name if '_self' in arg_lst: arg_lst = list(arg_lst) arg_lst.remove('_self') for a in arg_lst: if ac>=nreq: st = st + " [" pc = pc + 1 if ac: st = st + ", " + a else: st = st + " " + a ac = ac + 1 print(st + " " + "]"*pc) def prepare_call(fn, lst, mode=STRICT, name=None, _self=None): """ Validates the command arguments. Handles legacy syntax (set name=value) and the "?" usage argument. @param fn Function @param lst Argument list with (key, value) items, key may be None for positional arguments @param mode Argument parsing mode @param name Name of the command (only for error reporting) @return Tuple of (args: list, kwargs: dict) @raises QuietException on error """ if name is None: name = fn.__name__ arg = [] kw = {} fn = inspect.unwrap(fn) co = fn.__code__ # disable error checking for *arg or **kw functions if (co.co_flags & 0xC): mode = NO_CHECK offset = 1 if inspect.ismethod(fn) else 0 arg_nam = co.co_varnames[offset:co.co_argcount + co.co_kwonlyargcount] npositional = co.co_argcount - offset nreq = max(0, npositional - len(fn.__defaults__ or ())) # co_posonlyargcount is new in Python 3.8 nposonly = max(0, getattr(co, 'co_posonlyargcount', 0) - offset) assert nposonly <= npositional if lst == [(None, '?')]: dump_arg(name, arg_nam, nreq) raise QuietException if mode == NO_CHECK: # no error checking for (key, value) in lst: if key is None: arg.append(value) else: kw[key] = value # always send _self in the dictionary if "_self" not in kw: kw["_self"] = _self else: # error checking enabled # handle legacy string=value transformation if mode == LEGACY: tmp_lst = [] for a in lst: if a[0] is not None and a[0] not in arg_nam: tmp_lst.append((None, a[0])) tmp_lst.append((None, a[1])) else: tmp_lst.append(a) lst = tmp_lst # match names to unnamed arguments to create argument dictionary for ac, (key, value) in enumerate(lst): if key is None: if ac < nposonly: arg.append(value) continue if ac >= npositional: dump_arg(name, arg_nam, nreq) raise QuietException( f"Error: too many positional arguments for {name}") key = arg_nam[ac] kw[key] = value # now check to make sure we don't have any missing arguments for key in set(arg_nam[nposonly:nreq]).difference(kw): raise QuietException("Parsing-Error: missing required " f"argument in function {name} : {key}") # make sure command knows which PyMOL instance to message if "_self" not in kw and "_self" in arg_nam: kw["_self"] = _self # set feedback argument (quiet), if extant, results enabled, and not overridden if "quiet" not in kw and "quiet" in arg_nam and _self._feedback( _self.fb_module.cmd, _self.fb_mask.results): kw["quiet"] = 0 return arg, kw # launching routines def run(filename, namespace='global', _spawn=0, _self=None): ''' DESCRIPTION "run" executes an external Python script in a local name space, the main Python namespace, the global PyMOL namespace, or in its own namespace (as a module). USAGE run file [, namespace ] ARGUMENTS file = string: a Python program, typically ending in .py or .pym. namespace = local, global, module, main, or private {default: global} NOTES Due to an idiosyncracy in Pickle, you can not pickle objects directly created at the main level in a script run as "module", (because the pickled object becomes dependent on that module). Workaround: delegate construction to an imported module. SEE ALSO spawn ''' from __main__ import __dict__ as ns_main from pymol import __dict__ as ns_pymol if not _self: from pymol import cmd as _self if filename.endswith('.pml'): return _self.load(filename) path = _self.exp_path(filename) spawn = int(_spawn) run_ = spawn_file if spawn else run_file if namespace == 'global': run_(path, ns_pymol, ns_pymol) elif namespace == 'local': run_(path, ns_pymol, {}) elif namespace == 'main': run_(path, ns_main, ns_main) elif namespace == 'private': run_(path, ns_main, {}) elif namespace == 'module': run_file_as_module(path, spawn=spawn) else: raise ValueError('invalid namespace "%s"' % namespace) def spawn(filename, namespace='module', _self=None): ''' DESCRIPTION "spawn" launches a Python script in a new thread which will run concurrently with the PyMOL interpreter. It can be run in its own namespace (like a Python module, default), a local name space, or in the global namespace. USAGE spawn file [, namespace ] NOTES The default namespace for spawn is "module". The best way to spawn processes at startup is to use the -l option (see "help launching"). SEE ALSO run ''' return run(filename, namespace, 1, _self) def _print_exc(): colorprinting.print_exc([__file__]) def execfile(filename, global_ns, local_ns): import pymol.internal as pi co = compile(pi.file_read(filename), filename, 'exec') exec(co, global_ns, local_ns) def run_file(file,global_ns,local_ns): global_ns['__script__'] = file try: execfile(file,global_ns,local_ns) except pymol.CmdException: # so the idea here is to print the traceback here and then # cascade all the way back up to the interactive level # without any further output _print_exc() raise QuietException def run_file_as_module(file,spawn=0): name = re.sub('[^A-Za-z0-9]','_',file) mod = types.ModuleType(name) mod.__file__ = file mod.__script__ = file sys.modules[name]=mod if spawn: t = threading.Thread(target=execfile, args=(file,mod.__dict__,mod.__dict__)) t.setDaemon(1) t.start() else: try: execfile(file,mod.__dict__,mod.__dict__) except pymol.CmdException: _print_exc() raise QuietException del sys.modules[name] del mod def spawn_file(args,global_ns,local_ns): local_ns['__script__'] = args t = threading.Thread(target=execfile,args=(args,global_ns,local_ns)) t.setDaemon(1) t.start() def split(str, tok, mx=0): ''' split(string,token[,count]) -> list of strings UTILITY FUNCTION, NOT PART OF THE API Breaks strings up by tokens but preserves quoted strings and parenthetical groups (such as atom selections). USAGE OF THIS FUNCTION IS DISCOURAGED - THE GOAL IS TO MAKE IT UNNECESSARY BY IMPROVING THE BUILT-IN PARSER ''' pair = { '(':')','[':']','{':'}',"'":"'",'"':'"' } plst = list(pair.keys()) stack = [] lst = [] c = 0 nf = 0 l = len(str) wd = "" while str[c]==tok: c = c + 1 while c