def do_fusering(self):
ring_names = self.ringname.text()
new_name = self.new_ring_name.text()
minimize_ring = self.minimize_ring.isChecked()
self.settings.minimize_ring = minimize_ring
if len(new_name.strip()) > 0:
run(
self.session,
"fuseRing sel rings %s newName %s modify %s minimize %s" % (
ring_names,
new_name,
self.close_previous_bool,
minimize_ring,
)
)
else:
run(
self.session,
"fuseRing sel rings %s modify %s minimize %s" % (
ring_names,
self.close_previous_bool,
minimize_ring,
)
)
def spotlight_radius(session, radius: 'float', managers: 'list' = []):
'''
Adjust the radius of the "spotlight" (the sphere of density around the
centre of rotation).
Args:
radius: the desired radius in Angstroms
managers: a list of the IDs corresponding to the Clipper top-level
managers for the models for which the radius is to be updated.
To update the radius for all currently-loaded models/maps,
either omit the argument or provide an empty list.
Returs:
empty dict
'''
from chimerax.core.commands import run
if len(managers):
mgr_string = '#{}'.format(','.join(managers))
else:
mgr_string = ''
run(session,
'clipper spotlight {} radius {}'.format(mgr_string, radius),
log=False)
return {}
def fetch_additional_scores(self, refresh=False):
self.scores_fetched = True
from chimerax.core.commands import run, concise_model_spec
run(
self.session,
"modeller scores %s refresh %s" % (concise_model_spec(
self.session, self.models), str(refresh).lower()))
def _process_subdialog(self, sd_type):
sd = self.subdialogs[sd_type]
from chimerax.core.commands import run
if sd_type == "H-Bonds":
cmd_name, spec, args = sd.hbonds_gui.get_command()
res = self.mgr.base_residue
base_spec = "#!%s & ~%s" % (res.structure.id_string,
res.string(style="command"))
if self.ignore_solvent_button.isChecked():
base_spec += " & ~solvent"
hbs = run(
self.session, "%s %s %s restrict #%s & ~@c,ca,n" %
(cmd_name, base_spec, args, self.mgr.group.id_string))
AtomicStructure.register_attr(self.session,
"num_hbonds",
self.registerer,
attr_type=int)
for rotamer in self.mgr.rotamers:
rotamer.num_hbonds = 0
for d, a in hbs:
if d.structure == res.structure:
a.structure.num_hbonds += 1
else:
d.structure.num_hbonds += 1
if sd_type in self.opt_columns:
self.table.update_column(self.opt_columns[sd_type], data=True)
else:
self.opt_columns[sd_type] = self.table.add_column(sd_type,
"num_hbonds",
format="%d")
elif sd_type == "Clashes":
cmd_name, spec, args = sd.clashes_gui.get_command()
res = self.mgr.base_residue
base_spec = "#!%s & ~%s" % (res.structure.id_string,
res.string(style="command"))
if self.ignore_solvent_button.isChecked():
base_spec += " & ~solvent"
clashes = run(
self.session, "%s %s %s restrict #%s & ~@c,ca,n" %
(cmd_name, base_spec, args, self.mgr.group.id_string))
AtomicStructure.register_attr(self.session,
"num_clashes",
self.registerer,
attr_type=int)
for rotamer in self.mgr.rotamers:
rotamer.num_clashes = 0
for a, clashing in clashes.items():
if a.structure != res.structure:
a.structure.num_clashes += len(clashing)
if sd_type in self.opt_columns:
self.table.update_column(self.opt_columns[sd_type], data=True)
else:
self.opt_columns[sd_type] = self.table.add_column(
sd_type, "num_clashes", format="%d")
else: # Density
vol = sd.vol_list.value
if not vol:
return
self._eval_vol(vol)
self._update_button_text()
def _setting_option_cb(self, opt):
from chimerax.core.commands import run, StringArg
session = self.alignment.session
align_arg = "%s " % StringArg.unparse(str(self.alignment)) \
if len(session.alignments.alignments) > 1 else ""
run(session, "seq header %s%s setting %s %s"
% (align_arg, self.ident, opt.attr_name, StringArg.unparse(str(opt.value))))
def open_rmf(session, path):
"""Read an RMF file from a named file.
Returns the 2-tuple return value appropriate for the
``chimerax.core.toolshed.BundleAPI.open_file`` method.
"""
rl = _RMFLoader()
r, structures = rl.load(path, session)
numframes = r.get_number_of_frames()
producer = r.get_producer()
status = ("Opened RMF file%s with %d frame%s." %
(" produced with %s," % producer if producer else "", numframes,
"" if numframes == 1 else "s"))
if structures[0]._rmf_resolutions:
status += (" Representation read at the following resolutions: %s." %
", ".join("%.1f" % i
for i in sorted(structures[0]._rmf_resolutions)))
if numframes > 1:
status += (" Only the first frame was read; to read additional "
"frames, use the 'rmf readtraj' command.")
if session.ui.is_gui:
from chimerax.core.commands import run
run(session, 'tool show "RMF Viewer"', log=False)
return structures, status
def callback(self, session):
from chimerax.atomic import selected_atoms
a1, a2 = selected_atoms(session)
command = "dist %s %s" % (a1.string(style="command line"),
a2.string(style="command line"))
from chimerax.core.commands import run
run(session, command)
def mouse_up(self, event):
x, y = event.position()
pick = self.view.picked_object(x, y)
if not self.substituent or event.shift_down() or not pick:
_SubstituentSelector(self.session, "pick substituent")
return
if isinstance(pick, PickedAtom):
atom = pick.atom
if SubstituteMouseMode.resName:
run(
self.session,
"substitute %s substituent %s minimize true newName %s newResidue %s useRemoteness %s"
% (
atom.atomspec,
self.substituent,
self.resName,
repr(self.newRes),
repr(self.useRemoteness),
))
else:
run(
self.session,
"substitute %s substituent %s minimize true newResidue %s useRemoteness %s"
% (
atom.atomspec,
self.substituent,
repr(self.newRes),
repr(self.useRemoteness),
))
def alignment_notification(self, note_name, note_data):
alignment = self.alignment
if note_name == alignment.NOTE_MOD_ASSOC:
assoc_aseqs = set()
if note_data[0] != alignment.NOTE_DEL_ASSOC:
match_maps = note_data[1]
else:
match_maps = [note_data[1]['match map']]
for match_map in match_maps:
aseq = match_map.align_seq
assoc_aseqs.add(aseq)
for aseq in assoc_aseqs:
self.seq_canvas.assoc_mod(aseq)
self._update_errors_gaps(aseq)
if self.alignment.intrinsic:
self.show_ss(True)
if hasattr(self, 'associations_tool'):
self.associations_tool._assoc_mod(note_data)
elif note_name == alignment.NOTE_PRE_DEL_SEQS:
self.region_browser._pre_remove_lines(note_data)
elif note_name == alignment.NOTE_DESTROYED:
self.delete()
elif note_name == alignment.NOTE_COMMAND:
from .cmd import run
run(self.session, self, note_data)
self.seq_canvas.alignment_notification(note_name, note_data)
def run_provider(session, name):
what = _providers[name]
if not isinstance(what, str):
what(session)
else:
from chimerax.core.commands import run
run(session, what)
def destroy(self):
if self.show_values[
'checking_frequency'] and not self.ok_radio.isChecked():
# continuous monitoring is on, turn it off
from chimerax.core.commands import run
run(self.session, "~" + self.cmd_name)
super().destroy()
def run(self, session, status=True):
f = self.func
s = session
if status:
self.log(s.logger)
# User command string
if isinstance(f, str):
from chimerax.core import commands
commands.run(s, f)
return
# Python function
if self.atoms_arg:
f(shortcut_atoms(s))
elif self.each_map:
for m in shortcut_maps(s):
f(m)
elif self.each_molecule:
for m in shortcut_molecules(s):
f(m)
elif self.each_surface:
for m in shortcut_surfaces(s):
f(m)
elif self.view_arg:
v = s.main_view
f(v)
elif self.mouse_modes_arg:
m = s.ui.mouse_modes
f(m)
elif self.session_arg:
f(s)
else:
f()
def log_torsion_command(bond_rotator):
bond = bond_rotator.rotation.bond
ms_atom = bond_rotator.moving_side
fs_atom = bond.other_atom(ms_atom)
ms_atom2 = _connected_atom(ms_atom, fs_atom)
fs_atom2 = _connected_atom(fs_atom, ms_atom)
if ms_atom2 is None or fs_atom2 is None:
return # No connected atom to define a torsion
side = '' if bond.smaller_side is ms_atom else 'move large'
from chimerax.geometry import dihedral
torsion = dihedral(fs_atom2.scene_coord, fs_atom.scene_coord,
ms_atom.scene_coord, ms_atom2.scene_coord)
res = ms_atom.residue
if ms_atom2.residue is res and fs_atom.residue is res and fs_atom2.residue is res:
# Use simpler atom spec for the common case of rotating a side chain.
atom_specs = '%s@%s,%s,%s,%s' % (res.string(style='command'),
ms_atom2.name, ms_atom.name,
fs_atom.name, fs_atom2.name)
else:
atom_specs = '%s %s %s %s' % (
fs_atom2.string(style='command'), fs_atom.string(style='command'),
ms_atom.string(style='command'), ms_atom2.string(style='command'))
cmd = 'torsion %s %.2f %s' % (atom_specs, torsion, side)
ses = ms_atom.structure.session
from chimerax.core.commands import run
run(ses, cmd)
def _picked_object(self, pick):
warning = lambda txt: self.session.logger.status(
"Distance mouse mode: %s" % txt, color = "red")
message = self.session.logger.status
from chimerax.atomic import PickedAtom, PickedPseudobond
from chimerax.core.commands import run
if isinstance(pick, PickedAtom):
if self._first_atom and self._first_atom.deleted:
self._first_atom = None
if self._first_atom:
if pick.atom == self._first_atom:
warning("same atom picked twice")
else:
a1, a2 = self._first_atom, pick.atom
command = "dist %s %s" % (a1.string(style="command line"),
a2.string(style="command line"))
from chimerax.geometry import distance
message("Distance from %s to %s is %g" % (a1, a2,
distance(a1.scene_coord, a2.scene_coord)))
self._first_atom = None
run(self.session, command)
else:
self._first_atom = pick.atom
message("Distance from %s to..." % pick.atom)
elif isinstance(pick, PickedPseudobond):
if pick.pbond.group.name == "distances":
a1, a2 = pick.pbond.atoms
command = "~dist %s %s" % (a1.string(style="command line"),
a2.string(style="command line"))
message("Removing distance")
run(self.session, command)
else:
warning("not a distance")
else:
warning("no atom/distance picked by mouse click")
def action_host(self, query):
# Collect the optional parameters from URL query parameters
# and construct a command to execute
host, port, conf_name, user_name = self._get_args(query)
cmd = self._build_action("host", None, None, None, user_name)
from chimerax.core.commands import run
run(self.session, cmd)
def _log_swapaa_command(res):
if res is None:
return
ses = res.structure.session
cmd = 'swapaa mousemode %s %s' % (res.string(style='command'), res.name)
from chimerax.core.commands import run
run(ses, cmd)
def run_script(session):
from chimerax.core.commands import run
from chimerax.core.errors import UserError
from chimerax.isolde.atomic.building.build_utils import current_and_possible_disulfides, create_disulfide
run(session, 'isolde start', log=False)
m = session.isolde.selected_model
if m is None:
raise UserError('Select a model in ISOLDE first!')
current, possible, ambiguous = current_and_possible_disulfides(m)
for cys_pair in possible:
create_disulfide(*cys_pair)
if len(possible):
session.logger.info(
'Created disulfide bonds between the following residues: \n{}'.
format('; '.join([
'-'.join([
'{}{}{}'.format(c.chain_id, c.number, c.insertion_code)
for c in p
]) for p in possible
])))
if len(ambiguous):
warn_str = (
'The following cysteine residues are clustered too close to '
'automatically assign disulphide-bonded pairs. Please check manually.\n{}'
).format('\n'.join(', '.join([
'{}{}{}'.format(c.chain_id, c.number, c.insertion_code)
for c in amb_set
]) for amb_set in ambiguous))
session.logger.warning(warn_str)
def changeModel(self, frame, surf):
locs = self.atomLocation[frame]
atms = self.atomStruct.atoms
atms.coords = locs
if surf:
### Need to recalculate the surfce here
if self.atomStruct.surfaces() == []:
surface(self.session, atoms=self.atomStruct.atoms)
else:
surfPos = self.surfacePositions[frame]
if surfPos is None:
self.session.models.remove([self.atomStruct.surfaces()[0]])
surface(self.session, atoms=self.atomStruct.atoms)
self.surfacePositions[frame] = self.atomStruct.surfaces(
)[0]
else:
self.session.models.remove([self.atomStruct.surfaces()[0]])
self.atomStruct.add([surfPos])
###
run(self.session,
"color #" + self.atomStruct.surfaces()[0].id_string +
" fromatoms",
log=False)
elif self.atomStruct.surfaces() != []:
self.session.models.remove([self.atomStruct.surfaces()[0]])
def _opt_cb(opt, updater=updater, converter=converter, ses=session):
setting = opt.attr_name
val = opt.value
if converter:
val = converter(val)
from chimerax.core.commands import run
run(ses, updater % val)
def browse_local(self, job):
#for some reason, this doesn't use the native file browser if i just do QFileDialog
filename, _ = QFileDialog.getOpenFileName(
directory=os.path.abspath(job.scratch_dir))
if filename:
run(self.session, "open \"%s\"" % filename)
def select_pick(session, pick, mode='replace'):
sel = session.selection
from chimerax.core.undo import UndoState
undo_state = UndoState("select")
sel.undo_add_selected(undo_state, False)
if pick is None or (isinstance(pick, list) and len(pick) == 0):
if mode == 'replace':
from chimerax.core.commands import run
run(session, 'select clear')
session.logger.status('cleared selection')
else:
if mode == 'replace':
sel.clear()
mode = 'add'
if isinstance(pick, list):
for p in pick:
p.select(mode)
if pick:
session.logger.info('Drag select of %s' %
_pick_description(pick))
else:
spec = pick.specifier()
if mode == 'add' and spec:
from chimerax.core.commands import run
run(session, 'select %s' % spec)
else:
pick.select(mode)
sel.clear_promotion_history()
sel.undo_add_selected(undo_state, True, old_state=False)
session.undo.register(undo_state)
def launch_modeller(self):
from chimerax.core.commands import run, FileNameArg, StringArg
from chimerax.core.errors import UserError
alignments = self.alignment_list.value
if not alignments:
raise UserError("No alignments chosen for modeling")
aln_seq_args = []
for aln in alignments:
seq_menu = self.seq_menu[aln]
seq = seq_menu.value
if not seq:
raise UserError("No target sequence chosen for alignment %s" %
aln.ident)
aln_seq_args.append(
StringArg.unparse("%s:%d" %
(aln.ident, aln.seqs.index(seq) + 1)))
from .settings import get_settings
settings = get_settings(self.session)
run(
self.session,
"modeller comparative %s multichain %s numModels %d fast %s hetPreserve %s"
" hydrogens %s%s waterPreserve %s" %
(" ".join(aln_seq_args), repr(
settings.multichain).lower(), settings.num_models,
repr(settings.fast).lower(), repr(settings.het_preserve).lower(),
repr(settings.hydrogens).lower(), " tempPath %s" %
FileNameArg.unparse(settings.temp_path) if settings.temp_path else
"", repr(settings.water_preserve).lower()))
self.delete()
def button_press_cb(event, mode=mode):
mname = mode.name
if ' ' in mname:
mname = '"%s"' % mname
from chimerax.core.commands import run
run(self.session,
'ui mousemode %s %s' % (self.button_to_bind, mname))
def run_command(self, command):
from chimerax.core.commands import run
try:
run(self.session, command)
except Exceptions as e:
self.session.info(str(e))
return False
return True
def run_hbonds(self):
from chimerax.core.commands import run
run(self.session, " ".join(self.gui.get_command()))
self.session.logger.status(
"You can hide/close H-bonds with the Model Panel",
secondary=True,
color="blue",
blank_after=15)
def _create_distance(self):
from chimerax.atomic import selected_atoms
sel_atoms = selected_atoms(self.session)
if len(sel_atoms) != 2:
from chimerax.core.errors import UserError
raise UserError("Exactly two atoms must be selected!")
from chimerax.core.commands import run
run(self.session, "distance %s %s" % tuple(a.string(style="command") for a in sel_atoms))
def _show_next(self, step):
if not self._viewdockx_running():
return
from chimerax.core.commands import run
if step > 0:
run(self.session, 'viewdockx down')
elif step < 0:
run(self.session, 'viewdockx up')
def color_pockets(session, n):
'''
Color n pockets randomly using named atoms pocket1, pocket2, ....
'''
from chimerax.core.colors import random_colors, hex_color
from chimerax.core.commands import run
for p, color in enumerate(random_colors(n)):
run(session, 'color pocket%d %s' % (p + 1, hex_color(color)))
def close(models, session):
_mp.self_initiated = True
from chimerax.core.models import Model
# The 'close' command explicitly avoids closing grouping models where not
# all the child models are being closed so that "close ~#1.1" doesn't
# close the #1 grouping model. Therefore we need to change the '#!'s
# generated by concise_model_spec to just '#'s
run(session, "close %s" %
concise_model_spec(session, [m for m in models if isinstance(m, Model)]).replace('#!', '#'))
def callback(self, ses):
n = _num_selected_objects(ses, self.type)
from chimerax.ui.ask import ask
if ask(ses,
"Really delete %s %s(s)" % (n, self.type),
title="Deletion Request") == "no":
return
from chimerax.core.commands import run
run(ses, 'delete %ss sel' % self.type)
