Exemplo n.º 1
0
def multimodel_pipeline(sbml2parameters, res_dir, treeefm_path, max_efm_number=1000, rewrite=True, org=None):
    create_dirs(res_dir, rewrite)
    get_f_path = lambda f: os.path.join('..', os.path.relpath(f, res_dir)) if f else None
    tab2html = {}

    model_id2sbml, model_id2S, model_id2efm_id2pws = {}, {}, {}

    name2pw = get_name2pw()
    pts = parse_simple(get_pts())
    root_ids = {t.get_id() for t in pts.get_roots()}

    chebi = parse(CHEBI)
    ub_ch_ids = get_ubiquitous_chebi_ids(add_common=True, add_cofactors=True, chebi=chebi)

    efm_id2pws = {}

    model_id2cofactors = {}
    modeld_id2m_id2chebi_id = {}

    for sbml, (r_id2rev, r_id2rev_banned) in sbml2parameters.items():
        doc = libsbml.SBMLReader().readSBML(sbml)
        model = doc.getModel()

        model_name = get_model_name(model=model)
        short_model_name = model_name
        if len(model_name) > 12:
            short_model_name = model_name[:10].strip('-_ ')
            if len(short_model_name) == 10:
                short_model_name += '...'
        safe_m_name = ''.join(ch for ch in short_model_name.replace(' ', '_') if ch.isalnum() or '_' == ch)
        logging.info('Analysing %s...' % model_name)

        # create directories to store results
        logging.info("Preparing directories...")
        m_dir = os.path.join(res_dir, safe_m_name)
        create_dirs(m_dir, rewrite)

        # exchange_rs = get_exchange_reactions(model)
        # csv = '%s/%s.exchanges.csv' % (m_dir, safe_m_name)
        # df2csv(reactions2df(model, exchange_rs), csv)

        cofactors = select_metabolite_ids_by_term_ids(model, ub_ch_ids)

        if r_id2rev:
            constraint_exchange_reactions(model, forsed_r_id2rev=r_id2rev, prohibited_r_id2rev=r_id2rev_banned,
                                          cofactors=cofactors if not r_id2rev_banned else None)

        logging.info("Annotating the model...")
        annotate(model, org=org, reactions=False, pathways=False, chebi=chebi)
        m_id2ch_id = get_species_id2chebi_id(model)

        # copy our model in the result directory
        sbml = os.path.join(m_dir, '%s.constrained.xml' % safe_m_name)
        libsbml.SBMLWriter().writeSBMLToFile(doc, sbml)

        description = model_serializer.serialize(sbml, model, model_name, r_id2rev, m_dir, get_f_path)

        pw2rs = get_pathways(model, pts, name2pw, root_ids)

        logging.info("Performing EFMA...")
        efma_dir = os.path.join(m_dir, 'efma')
        create_dirs(efma_dir, rewrite)

        S, efm_id2pws = analyse_model_efm(model, efma_dir, r_id2rev, tree_efm_path=treeefm_path,
                                          max_efm_number=max_efm_number, rewrite=rewrite, pw2rs=pw2rs)

        for serializer in (efm_serializer.serialize, coupled_reaction_group_serializer.serialize):
            description += \
                serializer(model=model, path=efma_dir, get_f_path=get_f_path, S=S, model_name=model_name)

        if S.gr_id2r_id2c:
            sbml = os.path.join(efma_dir, '%s.folded.xml' % safe_m_name)
            create_folded_model(S, model)
            libsbml.SBMLWriter().writeSBMLToFile(doc, sbml)

        if not S or not S.efm_id2i:
            description += describe('nothing_found.html')

        model_id2sbml[safe_m_name] = sbml
        model_id2S[safe_m_name] = S
        model_id2efm_id2pws[safe_m_name] = efm_id2pws
        model_id2cofactors[safe_m_name] = cofactors
        modeld_id2m_id2chebi_id[safe_m_name] = m_id2ch_id

        tab2html['Analysis of %s' % short_model_name] = description, None

    cofactors = set()
    m_id2ch_id = {}
    if len(model_id2sbml) > 1:
        mm_dir = os.path.join(res_dir, 'merged_model')
        create_dirs(mm_dir)

        sbml, S, model_id2id2id, common_ids, model_id2dfs, mappings = combine_models(model_id2sbml, model_id2S, mm_dir)

        for model_id in model_id2sbml.keys():
            efm_id2pws.update({model_id2id2id[model_id][efm_id]: pws
                               for (efm_id, pws) in model_id2efm_id2pws[model_id].items()
                               if efm_id in model_id2id2id[model_id]})
            cofactors |= {model_id2id2id[model_id][m_id] for m_id in model_id2cofactors[model_id]
                          if m_id in model_id2id2id[model_id]}
            m_id2ch_id.update({model_id2id2id[model_id][m_id]: ch_id
                               for (m_id, ch_id) in modeld_id2m_id2chebi_id[model_id].items()
                               if m_id in model_id2id2id[model_id]})

        tab2html['Model comparison'] = mapping_serializer.serialize(model_id2dfs, *mappings, mm_dir, get_f_path), None
        title = 'Combined model analysis'
    else:
        model_id, sbml = next(model_id2sbml.items())
        efm_id2pws = model_id2efm_id2pws[model_id]
        cofactors = model_id2cofactors[model_id]
        m_id2ch_id = modeld_id2m_id2chebi_id[model_id]
        S = model_id2S[model_id].get_main_S()
        info, title, id2color = '', 'Model analysis', None

    # Communities
    logging.info("Analysing communities...")
    comm_dir = os.path.join(res_dir, 'communities')
    create_dirs(comm_dir, rewrite)

    # id2cluster = detect_communities_by_inputs_of_type(S, 'AMINO ACID', m_id2ch_id, chebi)
    id2cluster = detect_communities_by_boundary_metabolites(S, cofactors=cofactors, threshold=50)

    if id2cluster:
        doc = libsbml.SBMLReader().readSBML(sbml)
        model = doc.getModel()
        description = \
            community_serializer.serialize(model, S, id2cluster, comm_dir, get_f_path, m_id2ch_id, chebi)
        if len(model_id2sbml) > 1:
            tab2html['Model comparison'] = tab2html['Model comparison'][0] + description, None
        else:
            tab2html['EFM communities'] = description, None

    serialize(res_dir, tab2html, title)
Exemplo n.º 2
0
def multimodel_pipeline(
    sbml2parameters,
    res_dir,
    do_fva=True,
    do_fba=True,
    do_efm=True,
    max_efm_number=1000,
    rewrite=True,
    treeefm_path=TREEEFM_PATH,
):
    vis_dir = os.path.join(res_dir, "visualization")
    create_dirs(vis_dir, rewrite)
    get_f_path = lambda f: os.path.join("..", os.path.relpath(f, res_dir)) if f else None

    mask_shift, tab2html, layer2mask, invisible_layers = 4, {}, {}, []
    model_id2id2mask, model_id2vis_r_ids = {}, {}
    model_id2sbml, model_id2S = {}, {}

    for model_id, (out_r_id, out_rev, in_r_id2rev, in_m_id, out_m_id) in sbml2parameters.items():
        name, model_id2S[name], model_id2sbml[name], model_id2vis_r_ids[
            name
        ], description, mask_shift, model_id2id2mask[name], cur_layer2mask, main_layer = analyse_model(
            sbml=model_id,
            out_r_id=out_r_id,
            out_rev=out_rev,
            in_r_id2rev=in_r_id2rev,
            in_m_id=in_m_id,
            out_m_id=out_m_id,
            res_dir=res_dir,
            do_fva=do_fva,
            do_fba=do_fba,
            do_efm=do_efm,
            mask_shift=mask_shift,
            get_f_path=get_f_path,
            max_efm_number=max_efm_number,
            main_dir=vis_dir,
            rewrite=rewrite,
            tree_efm_path=treeefm_path,
        )

        tab2html["Analysis of %s" % name] = description, None
        layer2mask.update({"%s: %s" % (name, layer): mask for (layer, mask) in cur_layer2mask.items()})
        invisible_layers.extend(["%s: %s" % (name, layer) for layer in cur_layer2mask.keys() if layer != main_layer])

    if len(model_id2sbml) > 1:
        mm_dir = os.path.join(res_dir, "merged_model")
        create_dirs(mm_dir)

        print(model_id2S)
        sbml, S, model_id2id2id, common_ids, model_id2dfs, mappings = combine_models(model_id2sbml, model_id2S, mm_dir)

        tab2html["Model comparison"] = mapping_serializer.serialize(model_id2dfs, *mappings, mm_dir, get_f_path), None
        title = "Combined model analysis"

        id2mask = defaultdict(lambda: 0)
        vis_r_ids = set()
        for model_id in model_id2sbml.keys():
            id2mask.update(
                {
                    model_id2id2id[model_id][s_id]: id2mask[model_id2id2id[model_id][s_id]] | mask
                    for (s_id, mask) in model_id2id2mask[model_id].items()
                    if s_id in model_id2id2id[model_id]
                }
            )
            vis_r_ids |= {
                model_id2id2id[model_id][r_id]
                for r_id in model_id2vis_r_ids[model_id]
                if r_id in model_id2id2id[model_id]
            }

        id2color, info = get_colors(common_ids, model_id2id2id, model_id2sbml.keys())
    else:
        model_id, sbml = next(model_id2sbml.items())
        S = model_id2S[model_id].get_main_S()
        vis_r_ids, id2mask, id2color = model_id2vis_r_ids[model_id], model_id2id2mask[model_id], None
        info, title = "", "Model analysis"

    # Communities
    comm_dir = _prepare_dir(res_dir, "communities", "Analysing communities...")
    id2cluster = detect_communities_by_boundary_metabolites(S)
    id2intersection = {cl_id: S.get_efm_intersection(cluster) for (cl_id, cluster) in id2cluster.items()}
    # id2imp_rns = {cl_id: {} for (cl_id, cluster) in id2cluster.items()}
    # id2bounds = {cl_id: S.get_boundary_metabolite_distribution(cluster) for (cl_id, cluster) in id2cluster.items()}
    # id2imp_rns = {cl_id: detect_reaction_community(S, cluster, id2intersection[cl_id])
    #               for (cl_id, cluster) in id2cluster.items()}
    if id2cluster:
        doc = libsbml.SBMLReader().readSBML(sbml)
        model = doc.getModel()
        description = "Hello!"
        # description = \
        #     community_serializer.serialize(model, S, id2cluster, comm_dir, get_f_path, m_id2ch_id, chebi)
        if len(model_id2sbml) > 1:
            tab2html["Model comparison"] = tab2html["Model comparison"][0] + description, None
        else:
            tab2html["Pathway communities"] = description, None
        for cl_id, r_id2c in id2intersection.items():
            mask_shift = update_vis_layers(
                r_id2c.keys(), "Pathway community %s" % cl_id, id2mask, layer2mask, mask_shift, vis_r_ids
            )
            invisible_layers.append("Pathway community %s" % cl_id)

    visualize_model(sbml, vis_r_ids, id2mask, id2color, title, info, invisible_layers, layer2mask, res_dir, tab2html)