diff options
author | Navan Chauhan <navanchauhan@gmail.com> | 2020-07-02 20:48:33 +0530 |
---|---|---|
committer | Navan Chauhan <navanchauhan@gmail.com> | 2020-07-02 20:48:33 +0530 |
commit | 4be08f7bdd77991e9e453c1cda863c3f20c338d5 (patch) | |
tree | 083e8e91622221185a28fd50754abc2f86b1df43 /plip/visualization/visualize.py |
initial commit
Diffstat (limited to 'plip/visualization/visualize.py')
-rw-r--r-- | plip/visualization/visualize.py | 111 |
1 files changed, 111 insertions, 0 deletions
diff --git a/plip/visualization/visualize.py b/plip/visualization/visualize.py new file mode 100644 index 0000000..4cd7a14 --- /dev/null +++ b/plip/visualization/visualize.py @@ -0,0 +1,111 @@ +from pymol import cmd + +from plip.basic import config, logger +from plip.basic.supplemental import start_pymol +from plip.visualization.pymol import PyMOLVisualizer + +logger = logger.get_logger() + + +def visualize_in_pymol(plcomplex): + """Visualizes the protein-ligand pliprofiler at one site in PyMOL.""" + + vis = PyMOLVisualizer(plcomplex) + + ##################### + # Set everything up # + ##################### + + pdbid = plcomplex.pdbid + lig_members = plcomplex.lig_members + chain = plcomplex.chain + if config.PEPTIDES: + vis.ligname = 'PeptideChain%s' % plcomplex.chain + if config.INTRA is not None: + vis.ligname = 'Intra%s' % plcomplex.chain + + ligname = vis.ligname + hetid = plcomplex.hetid + + metal_ids = plcomplex.metal_ids + metal_ids_str = '+'.join([str(i) for i in metal_ids]) + + ######################## + # Basic visualizations # + ######################## + + start_pymol(run=True, options='-pcq', quiet=not config.VERBOSE and not config.SILENT) + vis.set_initial_representations() + + cmd.load(plcomplex.sourcefile) + current_name = cmd.get_object_list(selection='(all)')[0] + logger.debug(f'setting current_name to {current_name} and pdbid to {pdbid}') + cmd.set_name(current_name, pdbid) + cmd.hide('everything', 'all') + if config.PEPTIDES: + cmd.select(ligname, 'chain %s and not resn HOH' % plcomplex.chain) + else: + cmd.select(ligname, 'resn %s and chain %s and resi %s*' % (hetid, chain, plcomplex.position)) + logger.debug(f'selecting ligand for PDBID {pdbid} and ligand name {ligname}') + logger.debug(f'resn {hetid} and chain {chain} and resi {plcomplex.position}') + + # Visualize and color metal ions if there are any + if not len(metal_ids) == 0: + vis.select_by_ids(ligname, metal_ids, selection_exists=True) + cmd.show('spheres', 'id %s and %s' % (metal_ids_str, pdbid)) + + # Additionally, select all members of composite ligands + if len(lig_members) > 1: + for member in lig_members: + resid, chain, resnr = member[0], member[1], str(member[2]) + cmd.select(ligname, '%s or (resn %s and chain %s and resi %s)' % (ligname, resid, chain, resnr)) + + cmd.show('sticks', ligname) + cmd.color('myblue') + cmd.color('myorange', ligname) + cmd.util.cnc('all') + if not len(metal_ids) == 0: + cmd.color('hotpink', 'id %s' % metal_ids_str) + cmd.hide('sticks', 'id %s' % metal_ids_str) + cmd.set('sphere_scale', 0.3, ligname) + cmd.deselect() + + vis.make_initial_selections() + + vis.show_hydrophobic() # Hydrophobic Contacts + vis.show_hbonds() # Hydrogen Bonds + vis.show_halogen() # Halogen Bonds + vis.show_stacking() # pi-Stacking Interactions + vis.show_cationpi() # pi-Cation Interactions + vis.show_sbridges() # Salt Bridges + vis.show_wbridges() # Water Bridges + vis.show_metal() # Metal Coordination + + vis.refinements() + + vis.zoom_to_ligand() + + vis.selections_cleanup() + + vis.selections_group() + vis.additional_cleanup() + if config.DNARECEPTOR: + # Rename Cartoon selection to Line selection and change repr. + cmd.set_name('%sCartoon' % plcomplex.pdbid, '%sLines' % plcomplex.pdbid) + cmd.hide('cartoon', '%sLines' % plcomplex.pdbid) + cmd.show('lines', '%sLines' % plcomplex.pdbid) + + if config.PEPTIDES: + filename = "%s_PeptideChain%s" % (pdbid.upper(), plcomplex.chain) + if config.PYMOL: + vis.save_session(config.OUTPATH, override=filename) + elif config.INTRA is not None: + filename = "%s_IntraChain%s" % (pdbid.upper(), plcomplex.chain) + if config.PYMOL: + vis.save_session(config.OUTPATH, override=filename) + else: + filename = '%s_%s' % (pdbid.upper(), "_".join([hetid, plcomplex.chain, plcomplex.position])) + if config.PYMOL: + vis.save_session(config.OUTPATH) + if config.PICS: + vis.save_picture(config.OUTPATH, filename) |