path: root/cad/src/dna/updater/dna_updater_chunks.py

# Copyright 2007-2008 Nanorex, Inc.  See LICENSE file for details.
"""
dna_updater_chunks.py - enforce rules on chunks containing changed PAM atoms

@author: Bruce
@version: $Id$
@copyright: 2007-2008 Nanorex, Inc.  See LICENSE file for details.
"""

from foundation.state_utils import transclose

from dna.updater.dna_updater_globals import ignore_new_changes
from dna.updater.dna_updater_globals import _f_ladders_with_up_to_date_baseframes_at_ends
from dna.updater.dna_updater_globals import _f_atom_to_ladder_location_dict
from dna.updater.dna_updater_globals import _f_baseatom_wants_pam
from dna.updater.dna_updater_globals import _f_invalid_dna_ladders

from dna.updater.dna_updater_globals import temporarily_set_dnaladder_inval_policy
from dna.updater.dna_updater_globals import DNALADDER_INVAL_IS_OK
from dna.updater.dna_updater_globals import DNALADDER_INVAL_IS_ERROR
from dna.updater.dna_updater_globals import restore_dnaladder_inval_policy
from dna.updater.dna_updater_globals import _f_clear_invalid_dna_ladders

from utilities import debug_flags

from dna.updater.dna_updater_debug import assert_unique_chain_baseatoms
from dna.updater.dna_updater_debug import assert_unique_ladder_baseatoms
from dna.updater.dna_updater_debug import assert_unique_wholechain_baseatoms

from dna.model.WholeChain import Axis_WholeChain, Strand_WholeChain

from dna.updater.dna_updater_find_chains import find_axis_and_strand_chains_or_rings

from dna.updater.dna_updater_ladders import dissolve_or_fragment_invalid_ladders
from dna.updater.dna_updater_ladders import make_new_ladders, merge_and_split_ladders

from dna.updater.dna_updater_prefs import pref_dna_updater_convert_to_PAM3plus5

from utilities.constants import MODEL_PAM3, MODEL_PAM5

# ==

def update_PAM_chunks( changed_atoms, homeless_markers):
    """
    Update chunks containing changed PAM atoms, ensuring that
    PAM atoms remain divided into AxisChunks and StrandChunks
    in the right way. Also update DnaMarkers as needed.

    @param changed_atoms: an atom.key -> atom dict of all changed atoms
                          that this update function needs to consider,
                          which includes no killed atoms. WE ASSUME
                          OWNERSHIP OF THIS DICT and modify it in
                          arbitrary ways.
                          Note: in present calling code [071127]
                          this dict might include atoms from closed files.

    @param homeless_markers: ###doc, ###rename

    @return: the 2-tuple (all_new_chunks, new_wholechains),
             containing a list of all newly made DnaLadderRailChunks
             (or modified ones, if that's ever possible),
             and a list of all newly made WholeChains
             (each of which covers either all new small chains,
              or some new and some old small chains, with each small chain
              also called one "DnaLadder rail" and having its own
              DnaLadderRailChunk).
    """

    # see scratch file for comments to revise and bring back here...

    ignore_new_changes("as update_PAM_chunks starts", changes_ok = False )

    # Move each DnaMarker in which either atom got killed or changed in
    # structure (e.g. rebonded) onto atoms on the same old wholechain
    # (if it has one) which remain alive. We don't yet know if they'll
    # be in the same new wholechain and adjacent in it -- that will be
    # checked when new wholechains are made, and we retain the moved
    # markers so we can assert that they all get covered that way
    # (which they ought to -- todo, doc why).
    #
    # Note that we might find markers which are not on old wholechains
    # (e.g. after mmp read), and we might even find markers like that
    # on killed atoms (e.g. after mmp insert, which kills clipboard).
    # Those markers can't be moved, but if valid without being moved,
    # can be found and used by a new wholechain. [revised 080311]
    #
    # The old wholechain objects still
    # exist within the markers, and can be used to scan their atoms even though
    # some are dead or their bonding has changed. The markers use them to help
    # decide where and how to move. Warning: this will only be true during the early
    # parts of the dna updater run, since the wholechains rely on rail.neighbor_baseatoms
    # to know how their rails are linked, and that will be rewritten later, around the time
    # when new wholechains are made. TODO: assert that we don't rely on that after
    # it's invalid.
    #
    # [code and comment rewritten 080311]

    ## homeless_markers = _f_get_homeless_dna_markers() #e rename # now an arg, 080317
        # this includes markers whose atoms got killed (which calls marker.remove_atom)
        # or got changed in structure (which calls marker.changed_structure)
        # so it should not be necessary to also add to this all markers noticed
        # on changed_atoms, even though that might include more markers than
        # we have so far (especially after we add atoms from invalid ladders below).

    live_markers = []
    for marker in homeless_markers:
        still_alive = marker._f_move_to_live_atompair_step1() #e @@@@ rename (no step1) (also fix @@@)
            # note: we don't yet know if they'll still be alive
            # when this updater run is done.
        if still_alive:
            live_markers.append(marker) # only used for asserts
        if (not not still_alive) != (not marker.killed()):
            print "\n***BUG: still_alive is %r but %r.killed() is %r" % \
                  (still_alive, marker, marker.killed())
        if debug_flags.DEBUG_DNA_UPDATER: # SOON: _VERBOSE
            if still_alive:
                print "dna updater: moved marker %r, still alive after step1" % (marker,)
            else:
                print "dna updater: killed marker %r (couldn't move it)" % (marker,)
    del homeless_markers

    ignore_new_changes("from moving DnaMarkers")
        # ignore changes caused by adding/removing marker jigs
        # to their atoms, when the jigs die/move/areborn

    # make sure invalid DnaLadders are recognized as such in the next step,
    # and dissolved [possible optim: also recorded for later destroy??].
    # also (#e future optim) break long ones at damage points so the undamaged
    # parts needn't be rescanned in the next step.
    #
    # Also make sure that atoms that are no longer in valid ladders
    # (due to dissolved or fragmented ladders) are scanned below,
    # or that the chains they are in are covered. This is necessary so that
    # the found chains below cover all atoms in every "base pair" (Ss-Ax-Ss)
    # they cover any atom in. Presently this is done by
    # adding some or all of their atoms into changed_atoms
    # in the following method.

    dissolve_or_fragment_invalid_ladders( changed_atoms)
        # note: this does more than its name implies:
        # - invalidate all ladders containing changed_atoms
        #   (or touching changed Pl atoms, as of 080529 bugfix);
        # - add all live baseatoms from invalid ladders to changed_atoms
        #   (whether they were invalidated by it or before it was called).
        # see its comments and the comment just before it (above) for details.
        #
        # NOTE: THIS SETS dnaladder_inval_policy to DNALADDER_INVAL_IS_ERROR
        # (at the right time during its side effects/tests on ladders)

    # TODO: make sure _f_baseatom_wants_pam is extended to cover whole basepairs
    # (unless all code which stores into it does that)

    # Find the current axis and strand chains (perceived from current bonding)
    # on which any changed atoms reside, but only scanning along atoms
    # not still part of valid DnaLadders. (I.e. leave existing undamaged
    # DnaLadders alone.) (The found chains or rings will be used below to
    # make new DnaChain and DnaLadder objects, and (perhaps combined with
    # preexisting untouched chains ###CHECK) to make new WholeChains and tell the
    # small chains about them.)

    ignore_new_changes("from dissolve_or_fragment_invalid_ladders", changes_ok = False)

    axis_chains, strand_chains = find_axis_and_strand_chains_or_rings( changed_atoms)

    ignore_new_changes("from find_axis_and_strand_chains_or_rings", changes_ok = False )

    if debug_flags.DNA_UPDATER_SLOW_ASSERTS:
        assert_unique_chain_baseatoms(axis_chains + strand_chains)

    # make ladders

    # Now use the above-computed info to make new DnaLadders out of the chains
    # we just made (which contain all PAM atoms no longer in valid old ladders),
    # and to merge end-to-end-connected ladders (new/new or new/old) into larger
    # ones, when that doesn't make them too long. We'll reverse chains
    # as needed to make the ones in one ladder correspond in direction, and to
    # standardize their strand bond directions. (There is no longer any need to
    # keep track of index_direction -- it might be useful for new/new ladder
    # merging, but that probably doesn't help us since we also need to handle
    # new/old merging. For now, the lower-level code maintains it for individual
    # chains, and when fragmenting chains above, but discards it for merged
    # chains.)

    # Note: we don't need to rotate smallchains that are rings, to align them
    # properly in ladders, since make_new_ladders will break them up as
    # needed into smaller pieces which are aligned.

    new_axis_ladders, new_singlestrand_ladders = make_new_ladders( axis_chains, strand_chains)

    all_new_unmerged_ladders = new_axis_ladders + new_singlestrand_ladders

    ignore_new_changes("from make_new_ladders", changes_ok = False)

    if debug_flags.DNA_UPDATER_SLOW_ASSERTS:
        assert_unique_ladder_baseatoms( all_new_unmerged_ladders)

    # convert pam model of ladders that want to be converted
    # (assume all old ladders that want this were invalidated
    #  and therefore got remade above; do this before merging
    #  in case conversion errors are confined to smaller ladders
    #  that way, maybe for other reasons) [bruce 080401 new feature]

    # note: several of the pam conversion methods might temporarily change
    # dnaladder_inval_policy, but only very locally in the code,
    # and they will change it back to its prior value before returning

    default_pam = pref_dna_updater_convert_to_PAM3plus5() and MODEL_PAM3 or None
        # None means "whatever you already are", i.e. do no conversion
        # except whatever is requested by manual conversion operations.
        # There is not yet a way to say "display everything in PAM5".
        # We will probably need either that, or "convert selection to PAM5",
        # or both. As of 080401 we only have "convert one ladder to PAM5" (unfinished).

    if default_pam or _f_baseatom_wants_pam:
        #bruce 080523 optim: don't always call this
        _do_pam_conversions( default_pam, all_new_unmerged_ladders )

    if _f_invalid_dna_ladders:
        #bruce 080413
        print "\n*** likely bug: _f_invalid_dna_ladders is nonempty " \
              "just before merging new ladders: %r" % _f_invalid_dna_ladders

    # During the merging of ladders, we make ladder inval work normally;
    # at the end, we ignore any invalidated ladders due to the merge.
    # (The discarding is a new feature and possible bugfix, but needs more testing
    #  and review since I'm surprised it didn't show up before, so I might be
    #  missing something) [bruce 080413 1pm PT]

    _old_policy = temporarily_set_dnaladder_inval_policy( DNALADDER_INVAL_IS_OK)
    assert _old_policy == DNALADDER_INVAL_IS_ERROR

    # merge axis ladders (ladders with an axis, and 1 or 2 strands)

    merged_axis_ladders = merge_and_split_ladders( new_axis_ladders,
                                                   debug_msg = "axis" )
        # note: each returned ladder is either entirely new (perhaps merged),
        # or the result of merging new and old ladders.

    ignore_new_changes("from merging/splitting axis ladders", changes_ok = False)

    del new_axis_ladders

    # merge singlestrand ladders (with no axis)
    # (note: not possible for an axis and singlestrand ladder to merge)

    merged_singlestrand_ladders = merge_and_split_ladders( new_singlestrand_ladders,
                                                           debug_msg = "single strand" )
        # not sure if singlestrand merge is needed; split is useful though

    ignore_new_changes("from merging/splitting singlestrand ladders", changes_ok = False)

    del new_singlestrand_ladders

    restore_dnaladder_inval_policy( _old_policy)
    del _old_policy

    _f_clear_invalid_dna_ladders()

    merged_ladders = merged_axis_ladders + merged_singlestrand_ladders

    if debug_flags.DNA_UPDATER_SLOW_ASSERTS:
        assert_unique_ladder_baseatoms( merged_ladders)

    # Now make or remake chunks as needed, so that each ladder-rail is a chunk.
    # This must be done to all newly made or merged ladders (even if parts are old).

    all_new_chunks = []

    for ladder in merged_ladders:
        new_chunks = ladder.remake_chunks()
            # note: this doesn't have an issue about wrongly invalidating the
            # ladders whose new chunks pull atoms into themselves,
            # since when that happens the chunks didn't yet set their .ladder.
        all_new_chunks.extend( new_chunks)
        ladder._f_reposition_baggage() #bruce 080404
            # only for atoms with _f_dna_updater_should_reposition_baggage set
            # (and optimizes by knowing where those might be inside the ladder)
            # (see comments inside it about what might require us
            #  to do it in a separate loop after all chunks are remade)
            ### REVIEW: will this invalidate any ladders?? If so, need to turn that off.

    ignore_new_changes("from remake_chunks and _f_reposition_baggage", changes_ok = True)
        # (changes are from parent chunk of atoms changing;
        #  _f_reposition_baggage shouldn't cause any [#test, using separate loop])

    # Now make new wholechains on all merged_ladders,
    # let them own their atoms and markers (validating any markers found,
    # moved or not, since they may no longer be on adjacent atoms on same wholechain),
    # and choose their controlling markers.
    # These may have existing DnaSegmentOrStrand objects,
    # or need new ones (made later), and in a later step (not in this function)
    # those objects take over their chunks.

    # Note that due to the prior step, any atom in a ladder (new or old)
    # can find its smallchain via its chunk.

    # We'll do axis chains first, in case we want them finalized
    # in figuring out anything about strand markers (not the case for now).
    # For any length-1 axis chains, we'll pick a direction arbitrarily (?),
    # so we can store, for all chains, a pointer to the ladder-index of the
    # chain it connects to (if any).

    # For each kind of chain, the algorithm is handled by this function:
    def algorithm( ladders, ladder_to_rails_function ):
        """
        [local helper function]
        Given a list of ladders (DnaLadders and/or DnaSingleStrandDomains),
        and ladder_to_rails_function to return a list of certain rails
        of interest to the caller from each ladder, partition the resulting
        rails into connected sets (represented as dicts from id(rail) to rail)
        and return a list of these sets.

        "Connected" means the rails are bonded end-to-end so that they belong
        in the same WholeChain. To find some rail's connected rails, we just use
        atom.molecule.ladder and then look for atom in the rail ends of the same
        type of rail (i.e. the ones found by ladder_to_rails_function).
        """
        # note: this is the 3rd or 4th "partitioner" I've written recently;
        # could there be a helper function for partitioning, like there is
        # for transitive closure (transclose)? [bruce 080119]
        toscan_all = {} # maps id(rail) -> rail, for initial set of rails to scan
        for ladder in ladders:
            for rail in ladder_to_rails_function(ladder):
                toscan_all[id(rail)] = rail
        def collector(rail, dict1):
            """
            function for transclose on a single initial rail:
            remove each rail seen from toscan_all if present;
            store neighbor atom pointers in rail,
            and store neighbor rails themselves into dict1
            """
            toscan_all.pop(id(rail), None)
                # note: forgetting id() made this buggy in a hard-to-notice way;
                # it worked without error, but returned each set multiple times.
            rail._f_update_neighbor_baseatoms() # called exactly once per rail,
                # per dna updater run which encounters it (whether as a new
                # or preexisting rail); implem differs for axis or strand atoms.
                # Notes [080602]:
                # - the fact that we call it even on preexisting rails (not
                #   modified during this dna updater run) might be important,
                #   if any of their neighbor atoms differ. OTOH this might never
                #   happen, since such changes would call changed_structure
                #   on those baseatoms (even if there's an intervening Pl,
                #   as of a recent bugfix).
                # - the order of rail.neighbor_baseatoms doesn't matter here,
                #   but might matter in later code, so it's necessary to make sure
                #   it's consistent for all rails in a length-1 ladder, but ok
                #   to do that either in the above method which sets them,
                #   or in later code which makes them consistent. (As of 080602
                #   it's now done in the above method which sets them.)
            for neighbor_baseatom in rail.neighbor_baseatoms:
                if neighbor_baseatom is not None:
                    rail1 = _find_rail_of_atom( neighbor_baseatom, ladder_to_rails_function )
                    dict1[id(rail1)] = rail1
            return # from collector
        res = [] # elements are data args for WholeChain constructors (or helpers)
        for rail in toscan_all.values(): # not itervalues (modified during loop)
            if id(rail) in toscan_all: # if still there (hasn't been popped)
                toscan = {id(rail) : rail}
                rails_for_wholechain = transclose(toscan, collector)
                res.append(rails_for_wholechain)
        return res

    # Make new wholechains. Note: The constructors call marker methods on all
    # markers found on those wholechains; those methods can kill some of the
    # markers.

    new_wholechains = (
        map( Axis_WholeChain,
             algorithm( merged_axis_ladders,
                        lambda ladder: ladder.axis_rails() ) ) +
        map( Strand_WholeChain,
             algorithm( merged_ladders, # must do both kinds at once!
                        lambda ladder: ladder.strand_rails ) )
     )
    if debug_flags.DEBUG_DNA_UPDATER:
        print "dna updater: made %d new or changed wholechains..." % len(new_wholechains)

    if debug_flags.DNA_UPDATER_SLOW_ASSERTS:
        assert_unique_wholechain_baseatoms(new_wholechains)

    # The new WholeChains should have found and fully updated (or killed)
    # all markers we had to worry about. Assert this -- but only with a
    # debug print, since I might be wrong (e.g. for markers on oldchains
    # of length 1, now on longer ones??) and it ought to be harmless to
    # ignore any markers we missed so far.
    for marker in live_markers:
        marker._f_should_be_done_with_move()
    del live_markers

    # note: those Whatever_WholeChain constructors above also have side effects:
    # - own their atoms and chunks (chunk.set_wholechain)
    # - kill markers no longer on adjacent atoms on same wholechain
    #
    # (REVIEW: maybe use helper funcs so constructors are free of side effects?)
    #
    # but for more side effects we run another loop:
    for wholechain in new_wholechains:
        wholechain.own_markers()
        # - own markers
        # - and (in own_markers)
        #   - choose or make controlling marker,
        #   - and tell markers whether they're controlling (might kill some of them)
    if debug_flags.DEBUG_DNA_UPDATER:
        print "dna updater: owned markers of those %d new or changed wholechains" % len(new_wholechains)

    ignore_new_changes("from making wholechains and owning/validating/choosing/making markers",
                       changes_ok = True)
        # ignore changes caused by adding/removing marker jigs
        # to their atoms, when the jigs die/move/areborn
        # (in this case, they don't move, but they can die or be born)

    # TODO: use wholechains and markers to revise base indices if needed
    # (if this info is cached outside of wholechains)

    return all_new_chunks, new_wholechains # from update_PAM_chunks

# ==

def _do_pam_conversions( default_pam, all_new_unmerged_ladders):
    """
    #doc
    [private helper]
    """
    #bruce 080523 split this out of its sole caller
    # maybe: put it into its own module, or an existing one?

    number_converted = 0 # not counting failures
    number_failed = 0

    ladders_dict = _f_ladders_with_up_to_date_baseframes_at_ends
    if ladders_dict:
        print "***BUG: _f_ladders_with_up_to_date_baseframes_at_ends was found with leftover garbage; clearing it now"
        ladders_dict.clear()

    locator = _f_atom_to_ladder_location_dict
    if locator:
        print "***BUG: _f_atom_to_ladder_location_dict was found with leftover garbage; clearing it now"
        locator.clear()

    if 1:
        # make errors more obvious, bugs less likely;
        # also make it easy & reliable to locate all atoms in new ladders
        # (this could surely be optimized, but simple & reliable is primary
        #  concern for now)

        for ladder in all_new_unmerged_ladders:
            if not ladder.error:
                ladder.clear_baseframe_data()
                ladder._f_store_locator_data()
                for ladder1 in ladder.strand_neighbor_ladders():
                    ladder.clear_baseframe_data()
                    # no need to store locator data for these
        pass

    for ladder in all_new_unmerged_ladders:
        assert ladder.valid, "bug: new ladder %r not valid!" % self
        wanted, succeeded = ladder._f_convert_pam_if_desired(default_pam)
            # - this checks for ladder.error and won't succeed if set
            # - this sets baseframe data if conversion succeeds,
            #   and stores ladder in ladders_dict, with value False
        assert ladder.valid, "bug: _f_convert_pam_if_desired made %r invalid!" % ladder
        didit = wanted and succeeded
        failed = wanted and not succeeded
        number_converted += not not didit
        number_failed += not not failed
        if didit:
            assert ladders_dict.get(ladder, None) == False
            if debug_flags.DEBUG_DNA_UPDATER_VERBOSE:
                print "converted:", ladder.ladder_string()
        continue

    if number_converted:
##        for ladder in all_new_unmerged_ladders:
##            ladders_dict[ladder] = None # TODO: refactor this -- see above comment
        for ladder in all_new_unmerged_ladders:
            if not ladder.error:
                ladder._f_finish_converting_bridging_Pl_atoms()
                    # this assert not ladder.error
                assert ladder.valid, "bug: _f_finish_converting_bridging_Pl_atoms made %r invalid!" % ladder
                ladder.fix_bondpoint_positions_at_ends_of_rails()
                    # (don't pass ladders_dict, it's accessed as the global which
                    #  is assigned to it above [080409 revision])
                    # the ladders in ladders_dict are known to have valid baseframes
                    # (as we start this loop) or valid baseframes at the ends
                    # (as we continue this loop);
                    # this method needs to look at neighboring ladders
                    # (touching ladder at corners) and use end-baseframes from
                    # them; if it sees one not in the dict, it computes its
                    # baseframes (perhaps just at both ends as an optim)
                    # and also stores that ladder in the dict so this won't
                    # be done to it again.
            continue
        pass
    ladders_dict.clear()
    del ladders_dict
    locator.clear()
    del locator
    _f_baseatom_wants_pam.clear()

    # Note: if ladders were converted, their chains are still ok,
    # since those only store baseatoms (for strand and axis),
    # and those transmuted and moved but didn't change identity.
    # So the ladders also don't change identity, and remain valid
    # unless they had conversion errors. If not valid, they are ok
    # in those lists since this was already possible in other ways
    # (I think). (All this needs test and review.)
    #
    # But lots of atoms got changed in lots of ways (transmute, move,
    # rebond, create Pl, kill Pl). Ignore all that.
    # (review: any changes to ignore if conversion wanted and failed?)

    msg = "from converting %d ladders" % number_converted
    if number_failed:
        msg += " (%d desired conversions failed)" % number_failed
        # msg is just for debug, nevermind calling fix_plurals

    if number_converted:
        ignore_new_changes(msg, changes_ok = True)
    else:
        ignore_new_changes(msg, changes_ok = False)

    return # from _do_pam_conversions

# ==

def _find_rail_of_atom( atom, ladder_to_rails_function):
    """
    [private helper]
    (can assume atom is an end_baseatom of its rail)
    """
    try:
        rails = ladder_to_rails_function( atom.molecule.ladder)
        for rail in rails:
            for end_atom in rail.end_baseatoms():
                if end_atom is atom:
                    return rail
        assert 0, "can't find any rail in ladder %r (rails %r) which has %r as an end_atom" % \
               ( atom.molecule.ladder, rails, atom )
    except:
        print "\n*** BUG: following exception is about _find_rail_of_atom( %r, .mol = %r, ._dna_updater__error = %r, %r): " % \
              (atom, atom.molecule, atom._dna_updater__error, ladder_to_rails_function )
        raise
    pass

# end