def load_reflections_file(self,
file_name,
set_array=True,
data_only=False):
file_name = to_str(file_name)
if (file_name != ""):
from iotbx.reflection_file_reader import any_reflection_file
self.viewer.isnewfile = True
#self.params.NGL_HKLviewer.mergedata = None
self.viewer.iarray = -1
self.viewer.colour_scene_id = -1
self.viewer.radii_scene_id = -1
self.viewer.match_valarrays = []
self.viewer.proc_arrays = []
self.spacegroup_choices = []
display.reset_settings()
self.settings = display.settings()
self.viewer.settings = self.params.NGL_HKLviewer.viewer
self.viewer.mapcoef_fom_dict = {}
try:
hkl_file = any_reflection_file(file_name)
arrays = hkl_file.as_miller_arrays(
merge_equivalents=False,
) #observation_type_callback=misc_dialogs.get_shelx_file_data_type)
#arrays = f.file_server.miller_arrays
except Exception as e:
self.NewFileLoaded = False
self.mprint(to_str(e))
arrays = []
valid_arrays = []
self.array_infostrs = []
self.array_infotpls = []
for array in arrays:
#if array.is_hendrickson_lattman_array() :
# continue
#elif (data_only) :
if (not array.is_real_array()) and (not array.is_complex_array()) \
and (not array.is_integer_array()) and (not array.is_bool_array()) :
self.mprint('Ignoring miller array \"%s\" of %s' \
%(array.info().label_string(), type(array.data()[0]) ) )
continue
self.array_infostrs.append(
ArrayInfo(array, self.mprint).infostr)
self.array_infotpls.append(
ArrayInfo(array, self.mprint).infotpl)
valid_arrays.append(array)
self.valid_arrays = valid_arrays
self.mprint("Miller arrays in this file:")
for e in self.array_infostrs:
self.mprint("%s" % e)
self.NewFileLoaded = True
if (len(valid_arrays) == 0):
msg = "No arrays of the supported types in this file."
self.mprint(msg)
self.NewFileLoaded = False
return False
elif (len(valid_arrays) >= 1):
if (set_array):
self.set_miller_array()
return True
def flush_requests(self, show_timings=False):
t1 = time.time()
result = None
while len(self._pending) > 0:
(methodname, params) = self._pending.pop(0)
# remove any unicode types in params
if (isinstance(params, unicode)):
params = to_str(params)
elif (isinstance(params, list) or isinstance(params, tuple)):
new_params = list(params)
for i in xrange(len(params)):
if (isinstance(params[i], unicode)):
new_params[i] = to_str(params[i])
else:
new_params[i] = params[i]
if (isinstance(params, tuple)):
new_params = tuple(new_params)
params = new_params
# call a method on the remote server
try:
request = xmlrpclib.dumps(params,
methodname,
encoding=self.__encoding,
allow_none=self.__allow_none)
response = self.__transport.request(self.__host,
self.__handler,
request,
verbose=self.__verbose)
if len(response) == 1:
result = response[0]
except KeyboardInterrupt:
raise
except Exception, e:
msg = to_str(e)
if (hasattr(e, "errno")):
if (e.errno in [32, 54, 61, 104, 111, 10054, 10061]):
self._pending.insert(0, (methodname, params))
t = time.strftime("%H:%M:%S", time.localtime())
self._errors.append("%s -- %s" % (t, msg))
break
if ("timed out" in msg):
print "XMLRPC timeout, ignoring request"
self._timeouts += 1
elif msg.startswith("<ProtocolError "):
self._pending = []
break
elif ("exceptions.SystemExit" in msg):
self._pending = []
break
else:
msg = "XMLRPC error: %s\nMethod: %s\nParams: %s\n" % \
(msg, to_str(methodname), ", ".join([ to_str(p) for p in params ]))
if (not self.raise_errors):
print >> sys.stderr, msg
else:
raise RuntimeError(msg)
def load_reflections_file(self,
file_name,
set_array=True,
data_only=False):
file_name = to_str(file_name)
if (file_name != ""):
from iotbx.reflection_file_reader import any_reflection_file
from iotbx.gui_tools.reflections import get_array_description
try:
hkl_file = any_reflection_file(file_name)
except Exception as e:
raise Sorry(to_str(e))
arrays = hkl_file.as_miller_arrays(
merge_equivalents=False,
) #observation_type_callback=misc_dialogs.get_shelx_file_data_type)
#arrays = f.file_server.miller_arrays
valid_arrays = []
array_info = []
for array in arrays:
if array.is_hendrickson_lattman_array():
continue
elif (data_only):
if (not array.is_real_array()) and (
not array.is_complex_array()):
continue
labels = array.info().label_string()
desc = get_array_description(array)
array_info.append("%s (%s)" % (labels, desc))
valid_arrays.append(array)
self.valid_arrays = valid_arrays
if (len(valid_arrays) == 0):
msg = "No arrays of the supported types in this file."
raise Sorry(msg)
elif (len(valid_arrays) == 1):
if (set_array):
self.set_miller_array(valid_arrays[0])
return valid_arrays[0]
else:
#dlg = SelectArrayDialog(self, -1, "Select data")
dlg = wx.SingleChoiceDialog(
parent=None,
message="Please select the data you wish to view:",
caption="Select data",
choices=array_info)
# print("kau labels info is", array_info) #Kau added
# print("Kau printing array_info from calling ", array_info)
if (dlg.ShowModal() == wx.ID_OK):
sel = dlg.GetSelection()
if (set_array):
self.set_miller_array(valid_arrays[sel])
wx.CallAfter(dlg.Destroy)
self.settings_panel.update_column_choices(
array_info, valid_arrays, sel) # kau added
# self.settings_panel.update_column_choices(array_info,valid_arrays,sel) # kau added
return valid_arrays[sel]
wx.CallAfter(dlg.Destroy)
raise Abort()
def check_file(self):
import coot # import dependency
if os.path.exists(self.file_name):
file_mtime = os.path.getmtime(self.file_name)
if file_mtime > self.last_mtime:
if self.model_imol is not None:
clear_and_update_molecule_from_file(
self.model_imol, to_str(self.file_name))
else:
self.model_imol = read_pdb(to_str(self.file_name))
self.last_mtime = file_mtime
def check_file (self) :
import coot # import dependency
if os.path.exists(self.file_name) :
file_mtime = os.path.getmtime(self.file_name)
if file_mtime > self.last_mtime :
if self.model_imol is not None :
clear_and_update_molecule_from_file(self.model_imol,
to_str(self.file_name))
else :
self.model_imol = read_pdb(to_str(self.file_name))
self.last_mtime = file_mtime
async def ReceiveMessage(self):
while True:
await asyncio.sleep(self.sleeptime)
if self.was_disconnected in [
4242, # reload
4241, # javascriptcleanup
1006, # WebSocketServerProtocol.close_code is absent
1001, # normal exit
1005,
1000
]:
await self.mywebsock.wait_closed()
return # shutdown
if self.parent.viewerparams.scene_id is None or self.parent.miller_array is None \
or self.websockclient is None or self.mywebsock.client_connected is None:
await asyncio.sleep(self.sleeptime)
continue
message = ""
try: # use EAFP rather than LBYL style with websockets
message = await self.mywebsock.recv()
except Exception as e:
if self.was_disconnected != 4242:
self.mprint(to_str(e) + "\n" +
traceback.format_exc(limit=10),
verbose=1)
#continue
await self.OnWebsocketClientMessage(None, None, message)
def __init__(self, parent, items,
label='',
label_size=(100, -1),
label_style='normal',
sub_labels=[],
ctrl_size=(300, -1)):
CtrlBase.__init__(self, parent=parent, label_style=label_style)
if label != '':
opt_box = wx.FlexGridSizer(1, len(items) * 2 + 1, 0, 10)
self.txt = wx.StaticText(self, label=label, size=label_size)
self.txt.SetFont(self.font)
opt_box.Add(self.txt, flag=wx.ALIGN_CENTER_VERTICAL)
else:
opt_box = wx.FlexGridSizer(1, len(items) * 2, 0, 10)
for key, value in items:
if sub_labels != []:
sub_label = u.to_str(sub_labels[items.index((key, value))])
else:
sub_label = key
if len(items) > 1:
opt_label = wx.StaticText(self, id=wx.ID_ANY, label=sub_label)
opt_box.Add(opt_label, flag=wx.ALIGN_CENTER_VERTICAL)
item = wx.TextCtrl(self, id=wx.ID_ANY, size=ctrl_size,
style=wx.TE_PROCESS_ENTER)
item.SetValue(str(value))
opt_box.Add(item, flag=wx.ALIGN_CENTER_VERTICAL)
self.__setattr__(key, item)
self.SetSizer(opt_box)
def StartWebsocket(self):
try:
if self.websockeventloop is not None:
self.mprint("websockeventloop already running", verbose=1)
return
if self.websockeventloop is None:
self.websockeventloop = asyncio.new_event_loop()
asyncio.set_event_loop(self.websockeventloop)
if self.parent.debug is not None:
self.websockeventloop.set_debug(True)
import logging
logging.getLogger("asyncio").setLevel(logging.WARNING)
self.server = websockets.serve(
self.WebSockHandler,
'127.0.0.1',
self.websockport,
create_protocol=MyWebSocketServerProtocol)
self.websockeventloop.run_until_complete(self.server)
self.mprint("starting WebSockHandler on port %s" %
str(self.websockport),
verbose=1)
# run_forever() blocks execution so put in a separate thread
self.wst = threading.Thread(
target=self.websockeventloop.run_forever)
self.wst.daemon = True
self.wst.start()
if not self.server:
raise Sorry("Could not connect to web browser")
except Exception as e:
self.mprint(to_str(e) + "\n" + traceback.format_exc(limit=10),
verbose=0)
async def ReceiveMessage(self):
while True:
await asyncio.sleep(self.sleeptime)
if self.was_disconnected in [
4242, # reload
4241, # javascriptcleanup
1006, # WebSocketServerProtocol.close_code is absent
1001, # normal exit
1005,
1000
]:
await self.mywebsock.wait_closed()
return # shutdown
if self.websockclient is None or self.mywebsock.client_connected is None:
await asyncio.sleep(self.sleeptime)
continue
message = ""
try: # use EAFP rather than LBYL style with websockets
message = await self.mywebsock.recv()
except Exception as e:
if self.was_disconnected != 4242:
self.mprint(to_str(e) + "\n" +
traceback.format_exc(limit=10),
verbose=1)
self.clientmsgqueue_sem.acquire(blocking=True,
timeout=lock_timeout)
self.clientmsgqueue.append(message)
self.clientmsgqueue_sem.release()
def OnLoadFile(self, evt):
file_name = wx.FileSelector(
"Reflections file",
wildcard="Reflection files (*.mtz, *.sca, *.hkl)|*.mtz;*.sca;*.hkl",
default_path=os.getcwd(),
flags=wx.FD_OPEN)
self.load_reflections_file(to_str(file_name))
def __init__ (self, pdb_file, map_file, needs_rebuild=False) :
self.file_name = pdb_file
self.needs_rebuild = needs_rebuild
import gtk
import coot
import coot_python
toolbar = coot_python.main_toolbar()
assert (toolbar is not None)
return_button = gtk.ToolButton()
return_button.set_label("Return to PHENIX")
return_button.set_is_important(True)
toolbar.insert(return_button, -1)
return_button.connect("clicked", self.OnReturn)
return_button.show()
maps_button = gtk.ToolButton()
maps_button.set_label("Fetch new maps")
maps_button.set_is_important(True)
toolbar.insert(maps_button, -1)
maps_button.connect("clicked", self.OnNewMaps)
maps_button.show()
self._imol = read_pdb(to_str(pdb_file))
set_molecule_bonds_colour_map_rotation(self._imol, 30)
self._map_mols = []
self.load_maps(map_file)
dialog = gtk.MessageDialog(None, gtk.DIALOG_MODAL, gtk.MESSAGE_INFO,
gtk.BUTTONS_OK, "You may now edit your model to prepare for further "+
"building and refinement. When you are finished, "+
"click the \"Save model and return\" button on the toolbar, then close "+
"Coot. If you want to recalculate the map coefficients, click \"Fetch "+
"new maps\".")
dialog.run()
dialog.destroy()
def find_missing_atoms (self, out=None) :
'''
Function for finding missing protein atoms
Derived from run_find_missing function in phenix/validation/__init__.py
'''
if out is None :
out = sys.stdout
self.missing_atoms = []
# make_header("Finding missing atoms", out=out)
try :
missing_list = rotamer_eval.eval_sidechain_completeness(
pdb_hierarchy=self.pdb_hierarchy,
ignore_hydrogens=True,
report_whole_res=True,
return_ca_pos=True)
except Exception as e :
print(to_str(e), file=out)
else :
for (res_info, missing_atoms, xyz) in missing_list :
if len(missing_atoms) == 0 :
continue
chain_id = res_info[0:2].strip()
try :
resseq = int(res_info[2:6])
except ValueError : # FIXME use hybrid36?
print(" warning: indecipherable residue number '%s'" % \
res_info[2:6], file=out)
print(res_info)
continue
alt = res_info[-4]
resname = res_info[-3:]
# self.get_residue_info((chain_id, resseq, resname, alt), "missing")
self.missing_atoms.append((chain_id, "%s %s" % (resname, str(resseq)),
alt, ", ".join(missing_atoms),
"chain '%s' and resseq %s" % (chain_id, str(resseq)), xyz))
def GetValue(self):
val = self._path_text.GetValue().strip()
if (isinstance(val, unicode)) and wxtbx.is_unicode_build():
return to_str(val)
else :
assert isinstance(val, str)
return val
def __init__(self, pdb_file, map_file, needs_rebuild=False):
self.file_name = pdb_file
self.needs_rebuild = needs_rebuild
import gtk
import coot
import coot_python
toolbar = coot_python.main_toolbar()
assert (toolbar is not None)
return_button = gtk.ToolButton()
return_button.set_label("Return to PHENIX")
return_button.set_is_important(True)
toolbar.insert(return_button, -1)
return_button.connect("clicked", self.OnReturn)
return_button.show()
maps_button = gtk.ToolButton()
maps_button.set_label("Fetch new maps")
maps_button.set_is_important(True)
toolbar.insert(maps_button, -1)
maps_button.connect("clicked", self.OnNewMaps)
maps_button.show()
self._imol = read_pdb(to_str(pdb_file))
set_molecule_bonds_colour_map_rotation(self._imol, 30)
self._map_mols = []
self.load_maps(map_file)
dialog = gtk.MessageDialog(
None, gtk.DIALOG_MODAL, gtk.MESSAGE_INFO, gtk.BUTTONS_OK,
"You may now edit your model to prepare for further " +
"building and refinement. When you are finished, " +
"click the \"Save model and return\" button on the toolbar, then close "
+
"Coot. If you want to recalculate the map coefficients, click \"Fetch "
+ "new maps\".")
dialog.run()
dialog.destroy()
def GetValue (self) :
val = self._path_text.GetValue().strip()
if (isinstance(val, unicode)) and wxtbx.is_unicode_build() :
return to_str(val)
else :
assert isinstance(val, str)
return val
def GetValue (self) :
val = wx.TextCtrl.GetValue(self)
if wxtbx.is_unicode_build() :
return to_str(val)
else :
assert isinstance(val, str)
return val
def GetValue(self):
val = wx.TextCtrl.GetValue(self)
if wxtbx.is_unicode_build():
return to_str(val)
else:
assert isinstance(val, str)
return val
def __init__(self, millarr, mprint=sys.stdout.write):
from iotbx.gui_tools.reflections import get_array_description
data = millarr.data()
if (isinstance(data, flex.int)):
data = [e for e in data if e != display.inanval]
if millarr.is_complex_array():
data = flex.abs(millarr.data())
data = [e for e in data if not math.isnan(e)]
self.maxdata = max(data)
self.mindata = min(data)
self.maxsigmas = self.minsigmas = None
if millarr.sigmas() is not None:
data = millarr.sigmas()
data = [e for e in data if not math.isnan(e)]
self.maxsigmas = max(data)
self.minsigmas = min(data)
self.minmaxdata = (roundoff(self.mindata), roundoff(self.maxdata))
self.minmaxsigs = (roundoff(self.minsigmas), roundoff(self.maxsigmas))
self.labels = self.desc = ""
#import code, traceback; code.interact(local=locals(), banner="".join( traceback.format_stack(limit=10) ) )
if millarr.info():
self.labels = millarr.info().label_string()
self.desc = get_array_description(millarr)
self.span = ("?", "?")
dmin = 0.0
dmax = 0.0
try:
self.span = (millarr.index_span().min(),
millarr.index_span().max())
dmin = millarr.d_max_min()[1]
dmax = millarr.d_max_min()[0]
except Exception, e:
mprint(to_str(e))
def load_reflections_file (self, file_name, set_array=True,
data_only=False) :
file_name = to_str(file_name)
if (file_name != "") :
from iotbx.reflection_file_reader import any_reflection_file
from iotbx.gui_tools.reflections import get_array_description
try :
hkl_file = any_reflection_file(file_name)
except Exception, e :
raise Sorry(to_str(e))
arrays = hkl_file.as_miller_arrays(merge_equivalents=False,
)#observation_type_callback=misc_dialogs.get_shelx_file_data_type)
#arrays = f.file_server.miller_arrays
valid_arrays = []
array_info = []
for array in arrays :
if array.is_hendrickson_lattman_array() :
continue
elif (data_only) :
if (not array.is_real_array()) and (not array.is_complex_array()) :
continue
labels = array.info().label_string()
desc = get_array_description(array)
array_info.append("%s (%s)" % (labels, desc))
valid_arrays.append(array)
if (len(valid_arrays) == 0) :
msg = "No arrays of the supported types in this file."
raise Sorry(msg)
elif (len(valid_arrays) == 1) :
if (set_array) :
self.set_miller_array(valid_arrays[0])
return valid_arrays[0]
else :
#dlg = SelectArrayDialog(self, -1, "Select data")
dlg = wx.SingleChoiceDialog(parent=None,
message="Please select the data you wish to view:",
caption="Select data",
choices=array_info)
if (dlg.ShowModal() == wx.ID_OK) :
sel = dlg.GetSelection()
if (set_array) :
self.set_miller_array(valid_arrays[sel])
wx.CallAfter(dlg.Destroy)
return valid_arrays[sel]
wx.CallAfter(dlg.Destroy)
def OnSave (self, evt) :
output_file = wx.FileSelector("Save image as:",
default_path=os.getcwd(),
default_filename="hklview.png",
wildcard="PNG image (*.png)|*.png",
flags=wx.SAVE)
if (output_file != "") :
self.viewer.save_screen_shot(file_name=to_str(output_file),
extensions=["png"])
def OnSave(self, evt):
output_file = wx.FileSelector("Save image as:",
default_path=os.getcwd(),
default_filename="hklview.png",
wildcard="PNG image (*.png)|*.png",
flags=wx.FD_SAVE)
if (output_file != ""):
self.viewer.save_screen_shot(file_name=to_str(output_file),
extensions=["png"])
def set_map_coeffs(self, array):
assert (array.is_complex_array())
self.map_txt.SetLabel(str(array.info().label_string()))
self._current_array = array
map = array.fft_map(resolution_factor=0.25)
self._current_map = map
self.info_panel = wx.Panel(self.panel, -1)
self.panel_sizer.Add(self.info_panel, 1, wx.ALL|wx.EXPAND)
szr = wx.BoxSizer(wx.VERTICAL)
self.info_panel.SetSizer(szr)
box = wx.StaticBox(self.info_panel, -1, "Map info:")
box_szr = wx.StaticBoxSizer(box, wx.VERTICAL)
szr.Add(box_szr, 1, wx.EXPAND|wx.ALL, 5)
grid = wx.FlexGridSizer(cols=2)
box_szr.Add(grid, 0, wx.EXPAND)
import iotbx.map_tools
info_list = iotbx.map_tools.get_map_summary(map)
for label, value in info_list :
txt1 = wx.StaticText(self.info_panel, -1, label + ":")
font = txt1.GetFont()
font.SetWeight(wx.FONTWEIGHT_BOLD)
txt1.SetFont(font)
grid.Add(txt1, 0, ALN_FLAGS, 5)
str_value = to_str(value)
alert = False
if (str_value.endswith("***")):
str_value = re.sub("\s*\*\*\*", "", str_value)
alert = True
txt2 = wx.StaticText(self.info_panel, -1, str_value)
font2 = txt2.GetFont()
font2.SetFamily(wx.FONTFAMILY_MODERN)
if (alert):
font2.SetWeight(wx.FONTWEIGHT_BOLD)
txt2.SetForegroundColour((200,0,0))
txt1.SetForegroundColour((200,0,0))
txt2.SetFont(font2)
grid.Add(txt2, 0, ALN_FLAGS, 5)
self.histogram = wxtbx.plots.histogram(self.info_panel, figure_size=(6,4))
self.draw_plot(n_bins=20, log_scale=False)
box_szr.Add(self.histogram, 1, wx.EXPAND, 5)
hbox = wx.BoxSizer(wx.HORIZONTAL)
box_szr.Add(hbox, 0, wx.TOP, 5)
ip = self.info_panel
btn = wx.Button(ip, -1, "Save plot to file...")
self.Bind(wx.EVT_BUTTON, lambda evt: self.histogram.save_image(), btn)
hbox.Add(btn, 0, ALN_FLAGS, 5)
hbox.Add(wx.StaticText(ip, label="Number of bins:"), 0, ALN_FLAGS, 5)
self.n_bins_ctrl = wx.SpinCtrl(ip, value="20", min=10, max=50, initial=20)
self.Bind(wx.EVT_SPINCTRL, self.OnRedraw, self.n_bins_ctrl)
hbox.Add(self.n_bins_ctrl, 0, ALN_FLAGS, 5)
self.log_scale_box = wx.CheckBox(ip, label="Use log scale for Y-axis")
hbox.Add(self.log_scale_box, 0, ALN_FLAGS, 5)
self.Bind(wx.EVT_CHECKBOX, self.OnRedraw, self.log_scale_box)
szr.Fit(self.info_panel)
self.panel.Layout()
self.panel_sizer.Fit(self.panel)
self.Fit()
def load_maps (self, map_file) :
if (len(self._map_mols) > 0) :
set_colour_map_rotation_for_map(0)
for imol in self._map_mols :
close_molecule(imol)
else :
set_colour_map_rotation_for_map(10)
print "Loading %s" % to_str(map_file)
self._map_mols = []
map_imol = auto_read_make_and_draw_maps(to_str(map_file))
if (isinstance(map_imol, int)) :
# XXX this may be dangerous, but auto_read_make_and_draw_maps only returns
# the last imol
self._map_mols = [ map_imol - 1, map_imol ]
else :
self._map_mols = map_imol
set_imol_refinement_map(self._map_mols[0])
set_scrollable_map(self._map_mols[0])
def set_map_coeffs (self, array) :
assert (array.is_complex_array())
self.map_txt.SetLabel(str(array.info().label_string()))
self._current_array = array
map = array.fft_map(resolution_factor=0.25)
self._current_map = map
self.info_panel = wx.Panel(self.panel, -1)
self.panel_sizer.Add(self.info_panel, 1, wx.ALL|wx.EXPAND)
szr = wx.BoxSizer(wx.VERTICAL)
self.info_panel.SetSizer(szr)
box = wx.StaticBox(self.info_panel, -1, "Map info:")
box_szr = wx.StaticBoxSizer(box, wx.VERTICAL)
szr.Add(box_szr, 1, wx.EXPAND|wx.ALL, 5)
grid = wx.FlexGridSizer(cols=2)
box_szr.Add(grid, 0, wx.EXPAND)
import iotbx.map_tools
info_list = iotbx.map_tools.get_map_summary(map)
for label, value in info_list :
txt1 = wx.StaticText(self.info_panel, -1, label + ":")
font = txt1.GetFont()
font.SetWeight(wx.FONTWEIGHT_BOLD)
txt1.SetFont(font)
grid.Add(txt1, 0, ALN_FLAGS, 5)
str_value = to_str(value)
alert = False
if (str_value.endswith("***")) :
str_value = re.sub("\s*\*\*\*", "", str_value)
alert = True
txt2 = wx.StaticText(self.info_panel, -1, str_value)
font2 = txt2.GetFont()
font2.SetFamily(wx.FONTFAMILY_MODERN)
if (alert) :
font2.SetWeight(wx.FONTWEIGHT_BOLD)
txt2.SetForegroundColour((200,0,0))
txt1.SetForegroundColour((200,0,0))
txt2.SetFont(font2)
grid.Add(txt2, 0, ALN_FLAGS, 5)
self.histogram = wxtbx.plots.histogram(self.info_panel, figure_size=(6,4))
self.draw_plot(n_bins=20, log_scale=False)
box_szr.Add(self.histogram, 1, wx.EXPAND, 5)
hbox = wx.BoxSizer(wx.HORIZONTAL)
box_szr.Add(hbox, 0, wx.TOP, 5)
ip = self.info_panel
btn = wx.Button(ip, -1, "Save plot to file...")
self.Bind(wx.EVT_BUTTON, lambda evt: self.histogram.save_image(), btn)
hbox.Add(btn, 0, ALN_FLAGS, 5)
hbox.Add(wx.StaticText(ip, label="Number of bins:"), 0, ALN_FLAGS, 5)
self.n_bins_ctrl = wx.SpinCtrl(ip, value="20", min=10, max=50, initial=20)
self.Bind(wx.EVT_SPINCTRL, self.OnRedraw, self.n_bins_ctrl)
hbox.Add(self.n_bins_ctrl, 0, ALN_FLAGS, 5)
self.log_scale_box = wx.CheckBox(ip, label="Use log scale for Y-axis")
hbox.Add(self.log_scale_box, 0, ALN_FLAGS, 5)
self.Bind(wx.EVT_CHECKBOX, self.OnRedraw, self.log_scale_box)
szr.Fit(self.info_panel)
self.panel.Layout()
self.panel_sizer.Fit(self.panel)
self.Fit()
def load_maps(self, map_file):
if (len(self._map_mols) > 0):
set_colour_map_rotation_for_map(0)
for imol in self._map_mols:
close_molecule(imol)
else:
set_colour_map_rotation_for_map(10)
print "Loading %s" % to_str(map_file)
self._map_mols = []
map_imol = auto_read_make_and_draw_maps(to_str(map_file))
if (isinstance(map_imol, int)):
# XXX this may be dangerous, but auto_read_make_and_draw_maps only returns
# the last imol
self._map_mols = [map_imol - 1, map_imol]
else:
self._map_mols = map_imol
set_imol_refinement_map(self._map_mols[0])
set_scrollable_map(self._map_mols[0])
def set_file(self, file_name):
self.file_name = os.path.abspath(file_name)
from iotbx import file_reader
import iotbx.pdb
self._pdb_in = file_reader.any_file(
file_name,
force_type="pdb",
raise_sorry_if_errors=True,
raise_sorry_if_not_expected_format=True)
self._pdb_in.check_file_type("pdb")
self._hierarchy = self._pdb_in.file_object.hierarchy
info_list = iotbx.pdb.show_file_summary(
pdb_in=self._pdb_in.file_object, hierarchy=self._hierarchy)
self.SetTitle("Info for %s" % to_unicode(self.file_name))
self.file_txt.SetLabel(to_unicode(self.file_name))
if (self.info_panel is not None):
self.panel_sizer.Detach(self.info_panel)
self.info_panel.Destroy()
self.info_panel = wx.Panel(self.panel, -1)
self.panel_sizer.Add(self.info_panel, 1, wx.ALL | wx.EXPAND)
szr = wx.BoxSizer(wx.VERTICAL)
self.info_panel.SetSizer(szr)
box = wx.StaticBox(self.info_panel, -1, "File contents:")
box_szr = wx.StaticBoxSizer(box, wx.VERTICAL)
szr.Add(box_szr, 1, wx.EXPAND | wx.ALL, 5)
grid = wx.FlexGridSizer(cols=2)
box_szr.Add(grid, 1, wx.EXPAND)
for label, value in info_list:
txt1 = wx.StaticText(self.info_panel, -1, label + ":")
font = txt1.GetFont()
font.SetWeight(wx.FONTWEIGHT_BOLD)
txt1.SetFont(font)
grid.Add(txt1, 0, ALN_FLAGS, 5)
str_value = to_str(value)
alert = False
if (str_value.endswith("***")):
str_value = re.sub("\s*\*\*\*", "", str_value)
alert = True
txt2 = wx.StaticText(self.info_panel, -1, str_value)
font2 = txt2.GetFont()
font2.SetFamily(wx.FONTFAMILY_MODERN)
if (alert):
font2.SetWeight(wx.FONTWEIGHT_BOLD)
txt2.SetForegroundColour((200, 0, 0))
txt1.SetForegroundColour((200, 0, 0))
txt2.SetFont(font2)
grid.Add(txt2, 0, ALN_FLAGS, 5)
if (len(self._hierarchy.models()) == 1):
if (len(self._hierarchy.models()[0].chains()) > 1):
btn = wx.Button(self.info_panel, -1, "B-factors by chain...")
szr.Add(btn, 0, wx.ALL, 5)
self.Bind(wx.EVT_BUTTON, self.OnShowChainBstats, btn)
szr.Fit(self.info_panel)
self.panel.Layout()
self.panel_sizer.Fit(self.panel)
self.Fit()
def update_model(self, pdb_file):
"""
Example of a user-defined function which will automatically be made
accessible via XML-RPC.
"""
import coot
if (self.current_imol is None):
self.current_imol = read_pdb(to_str(pdb_file))
else:
clear_and_update_molecule_from_file(self.current_imol, pdb_file)
def set_file (self, file_name) :
self.file_name = os.path.abspath(file_name)
from iotbx import file_reader
import iotbx.pdb
self._pdb_in = file_reader.any_file(file_name, force_type="pdb",
raise_sorry_if_errors=True,
raise_sorry_if_not_expected_format=True)
self._pdb_in.check_file_type("pdb")
self._hierarchy = self._pdb_in.file_object.hierarchy
info_list = iotbx.pdb.show_file_summary(
pdb_in=self._pdb_in.file_object,
hierarchy=self._hierarchy)
self.SetTitle("Info for %s" % to_unicode(self.file_name))
self.file_txt.SetLabel(to_unicode(self.file_name))
if (self.info_panel is not None) :
self.panel_sizer.Detach(self.info_panel)
self.info_panel.Destroy()
self.info_panel = wx.Panel(self.panel, -1)
self.panel_sizer.Add(self.info_panel, 1, wx.ALL|wx.EXPAND)
szr = wx.BoxSizer(wx.VERTICAL)
self.info_panel.SetSizer(szr)
box = wx.StaticBox(self.info_panel, -1, "File contents:")
box_szr = wx.StaticBoxSizer(box, wx.VERTICAL)
szr.Add(box_szr, 1, wx.EXPAND|wx.ALL, 5)
grid = wx.FlexGridSizer(cols=2)
box_szr.Add(grid, 1, wx.EXPAND)
for label, value in info_list :
txt1 = wx.StaticText(self.info_panel, -1, label + ":")
font = txt1.GetFont()
font.SetWeight(wx.FONTWEIGHT_BOLD)
txt1.SetFont(font)
grid.Add(txt1, 0, ALN_FLAGS, 5)
str_value = to_str(value)
alert = False
if (str_value.endswith("***")) :
str_value = re.sub("\s*\*\*\*", "", str_value)
alert = True
txt2 = wx.StaticText(self.info_panel, -1, str_value)
font2 = txt2.GetFont()
font2.SetFamily(wx.FONTFAMILY_MODERN)
if (alert) :
font2.SetWeight(wx.FONTWEIGHT_BOLD)
txt2.SetForegroundColour((200,0,0))
txt1.SetForegroundColour((200,0,0))
txt2.SetFont(font2)
grid.Add(txt2, 0, ALN_FLAGS, 5)
if (len(self._hierarchy.models()) == 1) :
if (len(self._hierarchy.models()[0].chains()) > 1) :
btn = wx.Button(self.info_panel, -1, "B-factors by chain...")
szr.Add(btn, 0, wx.ALL, 5)
self.Bind(wx.EVT_BUTTON, self.OnShowChainBstats, btn)
szr.Fit(self.info_panel)
self.panel.Layout()
self.panel_sizer.Fit(self.panel)
self.Fit()
def LoadReflectionsFile(self, file_name, set_array=True, data_only=False):
file_name = to_str(file_name)
if (file_name != ""):
from iotbx.reflection_file_reader import any_reflection_file
self.viewer.isnewfile = True
self.viewer.iarray = 0
self.viewer.icolourcol = 0
self.viewer.iradiicol = 0
display.reset_settings()
self.settings = display.settings()
self.viewer.settings = self.settings
self.viewer.mapcoef_fom_dict = {}
try:
hkl_file = any_reflection_file(file_name)
except Exception, e:
raise Sorry(to_str(e))
arrays = hkl_file.as_miller_arrays(
merge_equivalents=False,
) #observation_type_callback=misc_dialogs.get_shelx_file_data_type)
#arrays = f.file_server.miller_arrays
valid_arrays = []
self.array_info = []
for array in arrays:
#if array.is_hendrickson_lattman_array() :
# continue
#elif (data_only) :
if (data_only):
if (not array.is_real_array()) and (
not array.is_complex_array()):
continue
self.array_info.append(ArrayInfo(array).infostr)
valid_arrays.append(array)
self.valid_arrays = valid_arrays
for i, e in enumerate(self.array_info):
self.mprint("%d, %s" % (i, e))
if (len(valid_arrays) == 0):
msg = "No arrays of the supported types in this file."
raise Sorry(msg)
elif (len(valid_arrays) == 1):
if (set_array):
self.set_miller_array(valid_arrays[0])
return valid_arrays[0]
def update_model (self, pdb_file) :
"""
Example of a user-defined function which will automatically be made
accessible via XML-RPC.
"""
import coot
if (self.current_imol is None) :
self.current_imol = read_pdb(to_str(pdb_file))
else :
clear_and_update_molecule_from_file(self.current_imol,
pdb_file)
def GetValue(self):
val = self._path_text.GetValue().strip()
# use unicode check to avoid bytes in Python 3
check_type = bytes
if sys.version_info.major == 2:
check_type = unicode
if (isinstance(val, check_type)) and wxtbx.is_unicode_build():
return to_str(val)
else:
assert isinstance(val, str)
return val
def add_label(self,label=None):
'''
Add a label (up to 80-character string) to write to output map.
Default is to specify the program name and date
'''
if not self.labels:
self.labels=[]
if len(label)>80: label=label[:80]
self.labels.reverse() # put at beginning
self.labels.append(to_str(label, codec='utf8')) # make sure it is a string
self.labels.reverse()
self._print("Label added: %s " %(label))
def load_refinement(pdb_file,
map_file,
work_dir=None,
peaks_file=None,
show_symmetry=True,
have_anom_map=None,
have_residual_map=None):
import coot # import dependency
import os.path
import sys
if (work_dir is not None):
if os.path.isdir(work_dir):
os.chdir(work_dir)
else:
for k, arg in enumerate(sys.argv[1:-1]):
if (arg == "--script"):
script_file = sys.argv[k + 2]
if os.path.isfile(script_file):
script_dir = os.path.dirname(script_file)
if (script_dir != ""):
os.chdir(script_dir)
read_pdb(to_str(pdb_file))
if (peaks_file is not None) and (os.path.isfile(peaks_file)):
imol = read_pdb(to_str(peaks_file))
set_mol_displayed(imol, False)
auto_read_make_and_draw_maps(to_str(map_file))
if (have_anom_map):
imol = make_and_draw_map(to_str(map_file), "ANOM", "PHANOM", "", 0, 0)
set_contour_level_in_sigma(imol, 3.0)
if (have_residual_map):
set_map_colour(imol, 0.0, 1.0, 1.0)
set_map_displayed(imol, False)
else:
set_map_colour(imol, 1.0, 1.0, 0.0)
if (have_residual_map):
imol = make_and_draw_map(to_str(map_file), "ANOMDIFF", "PHANOMDIFF",
"", 0, 1)
set_contour_level_in_sigma(imol, 3.0)
set_map_colour(imol, 1.0, 1.0, 0.0)
def update_files(self):
import coot # import dependency
if (self.model_imol is not None):
clear_and_update_molecule_from_file(self.model_imol,
to_str(self.pdb_file))
else:
self.model_imol = read_pdb(to_str(self.pdb_file))
if (len(self.map_imols) > 0):
set_colour_map_rotation_for_map(0)
for imol in self._map_mols:
close_molecule(imol)
else:
set_colour_map_rotation_for_map(10)
map_imol = auto_read_make_and_draw_maps(to_str(self.map_file))
if (isinstance(map_imol, int)):
# XXX this may be dangerous, but auto_read_make_and_draw_maps only returns
# the last imol
self.map_imols = [map_imol - 1, map_imol]
else:
self.map_imols = map_imol
set_imol_refinement_map(self.map_imols[0])
set_scrollable_map(self.map_imols[0])
def load_refinement (
pdb_file,
map_file,
work_dir=None,
peaks_file=None,
show_symmetry=True,
have_anom_map=None,
have_residual_map=None) :
import coot # import dependency
import os.path
import sys
if (work_dir is not None) :
if os.path.isdir(work_dir) :
os.chdir(work_dir)
else :
for k, arg in enumerate(sys.argv[1:-1]) :
if (arg == "--script") :
script_file = sys.argv[k+2]
if os.path.isfile(script_file) :
script_dir = os.path.dirname(script_file)
if (script_dir != "") :
os.chdir(script_dir)
read_pdb(to_str(pdb_file))
if (peaks_file is not None) and (os.path.isfile(peaks_file)) :
imol = read_pdb(to_str(peaks_file))
set_mol_displayed(imol, False)
auto_read_make_and_draw_maps(to_str(map_file))
if (have_anom_map) :
imol = make_and_draw_map(to_str(map_file),"ANOM","PHANOM","",0,0)
set_contour_level_in_sigma(imol, 3.0)
if (have_residual_map) :
set_map_colour(imol, 0.0, 1.0, 1.0)
set_map_displayed(imol, False)
else :
set_map_colour(imol, 1.0, 1.0, 0.0)
if (have_residual_map) :
imol = make_and_draw_map(to_str(map_file),"ANOMDIFF","PHANOMDIFF","",0,1)
set_contour_level_in_sigma(imol, 3.0)
set_map_colour(imol, 1.0, 1.0, 0.0)
def StopWebsocket(self):
try:
if self.websockclient: # might not have been created if program is closed before a data set is shown
self.websockclient['handler'].send_text(u"", opcode=0x8)
except Exception as e:
self.mprint( to_str(e) + "\n" + traceback.format_exc(limit=10), verbose=0)
self.mprint("Shutting down Websocket listening thread", verbose=1)
self.server.shutdown()
self.parent.javascriptcleaned = True
self.msgqueuethrd.join()
self.mprint("Shutting down WebsocketServer", verbose=1)
self.wst.join()
self.isterminating = True
def update_files (self) :
import coot # import dependency
if (self.model_imol is not None) :
clear_and_update_molecule_from_file(self.model_imol,
to_str(self.pdb_file))
else :
self.model_imol = read_pdb(to_str(self.pdb_file))
if (len(self.map_imols) > 0) :
set_colour_map_rotation_for_map(0)
for imol in self._map_mols :
close_molecule(imol)
else :
set_colour_map_rotation_for_map(10)
map_imol = auto_read_make_and_draw_maps(to_str(self.map_file))
if (isinstance(map_imol, int)) :
# XXX this may be dangerous, but auto_read_make_and_draw_maps only returns
# the last imol
self.map_imols = [ map_imol - 1, map_imol ]
else :
self.map_imols = map_imol
set_imol_refinement_map(self.map_imols[0])
set_scrollable_map(self.map_imols[0])
def update_settings(self, new_phil=None):
try:
if not new_phil:
new_phil = self.master_phil.format(python_object = self.params)
self.currentphil, diff_phil = self.GetNewCurrentPhilFromPython(new_phil, self.currentphil)
diff = None
if len(diff_phil.all_definitions()) < 1:
self.mprint( "Nothing's changed")
return False
diff = diff_phil.extract().NGL_HKLviewer
self.mprint("diff phil:\n" + diff_phil.as_str() )
self.params = self.currentphil.extract()
phl = self.params.NGL_HKLviewer
if hasattr(diff, "filename"):
self.ResetPhilandViewer(diff_phil)
self.load_reflections_file(phl.filename)
if hasattr(diff, "column") or hasattr(diff, "fomcolumn") \
or hasattr(diff, "mergedata") or hasattr(diff, "columnbinthresholds"):
#print "mergedata in updatesettings: " , self.params.NGL_HKLviewer.mergedata
if self.set_column(phl.column, phl.fomcolumn):
self.set_column_bin_thresholds(phl.columnbinthresholds, phl.binarray)
if hasattr(diff, "spacegroupchoice"):
self.set_spacegroup_choice(phl.spacegroupchoice)
if hasattr(diff, "cameratype"):
self.set_camera_type(phl.cameratype)
if hasattr(diff, "viewer"):
self.viewer.settings = phl.viewer
self.settings = phl.viewer
msg = self.viewer.update_settings(diff)
self.mprint( msg)
#import code, traceback; code.interact(local=locals(), banner="".join( traceback.format_stack(limit=10) ) )
self.SendInfo()
self.NewFileLoaded = False
if (self.miller_array is None) :
self.mprint( "No miller array has been selected")
return False
return True
except Exception as e:
self.mprint(to_str(e) + "\n" + traceback.format_exc())
return False
def __init__(self, ligand_file_info):
import gtk
import coot # import dependency
title = "Select ligand(s)"
self.ligand_file_info = ligand_file_info
self.ligand_imols = []
for file_name, cc, xyz in ligand_file_info:
self.ligand_imols.append(read_pdb(to_str(file_name)))
self.window = gtk.Window(gtk.WINDOW_TOPLEVEL)
self.window.set_default_size(300, 200)
self.window.set_title(title)
scrolled_win = gtk.ScrolledWindow()
outside_vbox = gtk.VBox(False, 2)
inside_vbox = gtk.VBox(False, 0)
inside_vbox.set_border_width(2)
self.window.add(outside_vbox)
outside_vbox.pack_start(scrolled_win, True, True,
0) # expand fill padding
scrolled_win.add_with_viewport(inside_vbox)
scrolled_win.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_ALWAYS)
frame = gtk.Frame(title)
vbox = gtk.VBox(False, 0)
inside_vbox.pack_start(frame, False, False, 2)
self.model = gtk.ListStore(bool, gobject.TYPE_STRING,
gobject.TYPE_STRING)
tv = gtk.TreeView(self.model)
cell1 = gtk.CellRendererToggle()
cell1.connect("toggled", self.OnToggle, self.model)
col1 = gtk.TreeViewColumn("Keep")
col1.pack_start(cell1, False)
col1.add_attribute(cell1, "active", 0)
cell2 = gtk.CellRendererText()
col2 = gtk.TreeViewColumn("File")
col2.pack_start(cell2, False)
col2.add_attribute(cell2, "text", 1)
cell3 = gtk.CellRendererText()
col3 = gtk.TreeViewColumn("CC")
col3.pack_start(cell3, False)
col3.add_attribute(cell3, "text", 2)
tv.append_column(col1)
tv.append_column(col2)
tv.append_column(col3)
frame.add(tv)
for file_name, cc, xyz in ligand_file_info:
self.model.append([False, os.path.basename(file_name), cc])
continue_btn = gtk.Button("Close and continue")
continue_btn.connect("clicked", self.OnContinue)
outside_vbox.pack_end(continue_btn, False, False, 0)
self.window.show_all()
def onWriteTableOne(self, e):
''' Write Table 1 to a file '''
save_dlg = wx.FileDialog(self,
message="Save Table 1",
defaultDir=os.curdir,
defaultFile="table_1.txt",
wildcard="*.txt",
style=wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT)
if save_dlg.ShowModal() == wx.ID_OK:
with open(save_dlg.GetPath(), 'a') as tb1_file:
for i in range(len(self.tb1_data)):
line = u'{:<25} {:<40}\n'.format(self.tb1_labels[i],
self.tb1_data[i][0])
tb1_file.write(to_str(line))
def _connect(self):
# find client.py in ISOLDE
client_path = None
with tempfile.NamedTemporaryFile(mode='w', suffix='.py',
delete=False) as python_script:
python_script.write("""\
from chimerax import isolde
print(isolde.__file__)
""")
command = [
self.command, '--nogui', '--exit', '--script', python_script.name
]
python_process = subprocess.Popen(args=command,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE,
shell=False)
stdout, stderr = python_process.communicate()
python_process.wait()
if python_process.returncode != 0:
raise Sorry('The ISOLDE installation location could not be found.')
else:
if os.path.isfile(python_script.name):
try:
os.remove(python_script.name)
except IOError:
pass
stdout = to_str(stdout).split('\n')
line = None
for line in stdout:
if 'isolde' in line:
break
client_path = os.path.abspath(
os.path.join(line, '..', 'remote_control', 'rest_server',
'client.py'))
if client_path is not None and os.path.isfile(client_path):
# import from file
if sys.version_info.major > 2:
import importlib.util
spec = importlib.util.spec_from_file_location(
'client', client_path)
client = importlib.util.module_from_spec(spec)
spec.loader.exec_module(client)
else:
import imp
client = imp.load_source('client', client_path)
self._client = client.IsoldeRESTClient('localhost', self.port)
self._client.connect()
self._connected = True
def onWriteTableOne(self, e):
''' Write Table 1 to a file '''
save_dlg = wx.FileDialog(self,
message="Save Table 1",
defaultDir=os.curdir,
defaultFile="table_1.txt",
wildcard="*.txt",
style=wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT
)
if save_dlg.ShowModal() == wx.ID_OK:
with open(save_dlg.GetPath(), 'a') as tb1_file:
for i in range(len(self.tb1_data)):
line = u'{:<25} {:<40}\n'.format(self.tb1_labels[i],
self.tb1_data[i][0])
tb1_file.write(to_str(line))
def __init__ (self, ligand_file_info) :
import gtk
import coot # import dependency
title = "Select ligand(s)"
self.ligand_file_info = ligand_file_info
self.ligand_imols = []
for file_name, cc, xyz in ligand_file_info :
self.ligand_imols.append(read_pdb(to_str(file_name)))
self.window = gtk.Window(gtk.WINDOW_TOPLEVEL)
self.window.set_default_size(300, 200)
self.window.set_title(title)
scrolled_win = gtk.ScrolledWindow()
outside_vbox = gtk.VBox(False, 2)
inside_vbox = gtk.VBox(False, 0)
inside_vbox.set_border_width(2)
self.window.add(outside_vbox)
outside_vbox.pack_start(scrolled_win, True, True, 0) # expand fill padding
scrolled_win.add_with_viewport(inside_vbox)
scrolled_win.set_policy(gtk.POLICY_AUTOMATIC, gtk.POLICY_ALWAYS)
frame = gtk.Frame(title)
vbox = gtk.VBox(False, 0)
inside_vbox.pack_start(frame, False, False, 2)
self.model = gtk.ListStore(bool, gobject.TYPE_STRING, gobject.TYPE_STRING)
tv = gtk.TreeView(self.model)
cell1 = gtk.CellRendererToggle()
cell1.connect("toggled", self.OnToggle, self.model)
col1 = gtk.TreeViewColumn("Keep")
col1.pack_start(cell1, False)
col1.add_attribute(cell1, "active", 0)
cell2 = gtk.CellRendererText()
col2 = gtk.TreeViewColumn("File")
col2.pack_start(cell2, False)
col2.add_attribute(cell2, "text", 1)
cell3 = gtk.CellRendererText()
col3 = gtk.TreeViewColumn("CC")
col3.pack_start(cell3, False)
col3.add_attribute(cell3, "text", 2)
tv.append_column(col1)
tv.append_column(col2)
tv.append_column(col3)
frame.add(tv)
for file_name, cc, xyz in ligand_file_info :
self.model.append([False, os.path.basename(file_name), cc])
continue_btn = gtk.Button("Close and continue")
continue_btn.connect("clicked", self.OnContinue)
outside_vbox.pack_end(continue_btn, False, False, 0)
self.window.show_all()
def find_missing_atoms(self, out=None):
'''
Function for finding missing protein atoms
Derived from run_find_missing function in phenix/validation/__init__.py
'''
if out is None:
out = sys.stdout
self.missing_atoms = []
# make_header("Finding missing atoms", out=out)
try:
missing_list = rotamer_eval.eval_sidechain_completeness(
pdb_hierarchy=self.pdb_hierarchy,
ignore_hydrogens=True,
report_whole_res=True,
return_ca_pos=True)
except Exception, e:
print >> out, to_str(e)
def _try_as_txt (self) : file_as_string = open(self.file_name).read() file_as_ascii = to_str(file_as_string) self._file_type = "txt" self._file_object = file_as_string
def FormatValue (self, value) :
if wxtbx.is_unicode_build() :
return to_str(value)
else :
return value
def flush_requests (self, show_timings=False) :
t1 = time.time()
result = None
while len(self._pending) > 0 :
(methodname, params) = self._pending.pop(0)
# remove any unicode types in params
if (isinstance(params, unicode)):
params = to_str(params)
elif (isinstance(params, list) or isinstance(params, tuple)):
new_params = list(params)
for i in xrange(len(params)):
if (isinstance(params[i], unicode)):
new_params[i] = to_str(params[i])
else:
new_params[i] = params[i]
if (isinstance(params, tuple)):
new_params = tuple(new_params)
params = new_params
# call a method on the remote server
try :
request = xmlrpclib.dumps(params, methodname,
encoding=self.__encoding,
allow_none=self.__allow_none)
response = self.__transport.request(
self.__host,
self.__handler,
request,
verbose=self.__verbose
)
if len(response) == 1 :
result = response[0]
except KeyboardInterrupt :
raise
except Exception, e :
msg = to_str(e)
if (hasattr(e, "errno")) :
if (e.errno in [32,54,61,104,111,10054,10061]) :
self._pending.insert(0, (methodname, params))
t = time.strftime("%H:%M:%S", time.localtime())
self._errors.append("%s -- %s" % (t, msg))
break
if ("timed out" in msg) :
print "XMLRPC timeout, ignoring request"
self._timeouts += 1
elif msg.startswith("<ProtocolError ") :
self._pending = []
break
elif ("exceptions.SystemExit" in msg) :
self._pending = []
break
else :
msg = "XMLRPC error: %s\nMethod: %s\nParams: %s\n" % \
(msg, to_str(methodname), ", ".join([ to_str(p) for p in params ]))
if (not self.raise_errors) :
print >> sys.stderr, msg
else :
raise RuntimeError(msg)
def OnLoadFile (self, evt) :
file_name = wx.FileSelector("Reflections file",
wildcard="Reflection files (*.mtz, *.sca, *.hkl)|*.mtz;*.sca;*.hkl",
default_path=os.getcwd(),
flags=wx.OPEN)
self.load_reflections_file(to_str(file_name))
def start_coot_and_wait (
pdb_file,
map_file,
ligand_files,
ligand_ccs,
cif_files=(),
work_dir=None,
coot_cmd="coot",
log=None) :
from iotbx import file_reader
from libtbx.str_utils import make_header
from libtbx import easy_run
import cootbx
assert (len(ligand_files) > 0) and (len(ligand_files) == len(ligand_ccs))
if (log is None) : log = sys.stdout
cwd = os.getcwd()
if (work_dir is None) : work_dir = cwd
if (not os.path.isdir(work_dir)) :
os.makedirs(work_dir)
os.chdir(work_dir)
base_script = __file__.replace(".pyc", ".py")
ligand_xyzs = []
for pdb_file in ligand_files :
pdb_file = to_str(pdb_file)
pdb_in = file_reader.any_file(pdb_file, force_type="pdb")
pdb_in.assert_file_type("pdb")
coords = pdb_in.file_object.atoms().extract_xyz()
ligand_xyzs.append(coords.mean())
ligand_info = zip(ligand_files, ligand_ccs, ligand_xyzs)
f = open("edit_in_coot.py", "w")
f.write(open(base_script).read())
f.write("\n")
f.write("import coot\n")
cootbx.write_disable_nomenclature_errors(f)
f.write("read_pdb(\"%s\")\n" % to_str(pdb_file))
f.write("auto_read_make_and_draw_maps(\"%s\")\n" % to_str(map_file))
for cif_file in cif_files :
f.write("read_cif_dictionary(\"%s\")\n" % to_str(cif_file))
f.write("m = manager(%s)\n" % str(ligand_info))
f.close()
make_header("Ligand selection in Coot", log)
rc = easy_run.call("\"%s\" --no-state-script --script edit_in_coot.py &" %
coot_cmd)
if (rc != 0) :
raise RuntimeError("Launching Coot failed with status %d" % rc)
print >> log, " Waiting for user input at %s" % str(time.asctime())
out_file = ".COOT_LIGANDS"
output_files = output_ccs = None
while (True) :
if (os.path.isfile(out_file)) :
print >> log, " Coot editing complete at %s" % str(time.asctime())
ligand_indices = [ int(i) for i in open(out_file).read().split() ]
output_files = []
for i in ligand_indices :
ligand_file = os.path.join(work_dir, "coot_ligand_out_%d.pdb" % (i+1))
output_files.append(ligand_file)
output_ccs = [ ligand_ccs[i] for i in ligand_indices ]
break
else :
time.sleep(t_wait / 1000.)
assert (output_files is not None)
os.chdir(cwd)
return output_files, output_ccs
