from __future__ import division, print_function, absolute_import ''' Author : Lyubimov, A.Y. Created : 05/01/2016 Last Changed: 07/17/2019 Description : PRIME GUI dialogs module ''' import getpass import os import wx from wx.lib.scrolledpanel import ScrolledPanel from wxtbx import bitmaps from iotbx import phil as ip from iota.utils.utils import WxFlags, Capturing from iota.gui.base import BaseBackendDialog, IOTABaseDialog import iota.gui.controls as ct # Platform-specific stuff # TODO: Will need to test this on Windows at some point if wx.Platform == '__WXGTK__': norm_font_size = 10 button_font_size = 12 LABEL_SIZE = 14 CAPTION_SIZE = 12 python = 'python' elif wx.Platform == '__WXMAC__': norm_font_size = 12 button_font_size = 14 LABEL_SIZE = 14 CAPTION_SIZE = 12 python = "Python" elif (wx.Platform == '__WXMSW__'): norm_font_size = 9 button_font_size = 11 LABEL_SIZE = 11 CAPTION_SIZE = 9 f = WxFlags() user = getpass.getuser() class PRIMEBaseBackendDialog(BaseBackendDialog): def __init__(self, parent, content_style='normal', label_style='bold', *args, **kwargs): BaseBackendDialog.__init__(self, parent, content_style=content_style, label_style=label_style, *args, **kwargs) def get_target_file(self): dlg = wx.FileDialog( self, message="Select PRIME settings file", defaultDir=os.curdir, defaultFile="*.phil", wildcard="*", style=wx.FD_OPEN | wx.FD_CHANGE_DIR ) if dlg.ShowModal() == wx.ID_OK: filepath = dlg.GetPaths()[0] with open(filepath, 'r') as phil_file: phil_content = phil_file.read() return phil_content else: return None def str_split(string, delimiters=(' ', ','), maxsplit=0): import re rexp = '|'.join(map(re.escape, delimiters)) return re.split(rexp, string, maxsplit) class PRIMEAdvancedOptions(PRIMEBaseBackendDialog): ''' Advanced Options Dialog''' def __init__(self, parent, phil=None, *args, **kwargs): PRIMEBaseBackendDialog.__init__(self, parent, backend_name='PRIME', phil=phil, phil_size=(500, 500), opt_size=(500, 500), *args, **kwargs) self.prime_phil = phil self.new_prime_phil = None self.pparams = self.prime_phil.extract() self.splitter.SplitVertically(self.options, self.phil_panel) # Target file input self.phil = ct.PHILBox(self.phil_panel, btn_import=True, btn_import_label='Import PHIL', btn_export=False, btn_default=False, btn_pos='bottom', ctr_size=(-1, 300), ctr_value='') self.phil_sizer.Add(self.phil, 1, flag=wx.EXPAND | wx.ALL, border=5) # PRIME Options (there is some redundancy with the PHIL textbox) self.prm_options = wx.Panel(self.options) opt_box = wx.StaticBox(self.prm_options, label='Advanced Options') opt_box_sizer = wx.StaticBoxSizer(opt_box, wx.VERTICAL) self.prm_options.SetSizer(opt_box_sizer) # Resolution self.scale_res = ct.OptionCtrl(self.prm_options, label='Scale Resolution: ', label_size=(120, -1), label_style='normal', ctrl_size=wx.DefaultSize, items=[('low', 50), ('high', 1.5)]) opt_box_sizer.Add(self.scale_res, flag=f.stack, border=10) self.merge_res = ct.OptionCtrl(self.prm_options, label='Merge Resolution: ', label_size=(120, -1), label_style='normal', ctrl_size=wx.DefaultSize, items=[('low', 50), ('high', 1.5)]) opt_box_sizer.Add(self.merge_res, flag=f.stack, border=10) self.p_scale_res = ct.OptionCtrl(self.prm_options, label='Postref Scale Res.: ', label_size=(120, -1), label_style='normal', ctrl_size=wx.DefaultSize, items=[('low', 50), ('high', 1.5)]) opt_box_sizer.Add(self.p_scale_res, flag=f.stack, border=10) self.p_cryst_res = ct.OptionCtrl(self.prm_options, checkbox=True, checkbox_label='Crystal Orientation: ', label_size=(120, -1), label_style='normal', ctrl_size=wx.DefaultSize, items=[('low', 50), ('high', 1.5)]) opt_box_sizer.Add(self.p_cryst_res, flag=f.stack, border=10) self.p_rrange_res = ct.OptionCtrl(self.prm_options, checkbox=True, checkbox_label='Reflecting Range: ', label_size=(120, -1), label_style='normal', ctrl_size=wx.DefaultSize, items=[('low', 50), ('high', 1.5)]) opt_box_sizer.Add(self.p_rrange_res, flag=f.stack, border=10) self.p_uc_res = ct.OptionCtrl(self.prm_options, checkbox=True, checkbox_label='Unit Cell: ', label_size=(120, -1), label_style='normal', ctrl_size=wx.DefaultSize, items=[('low', 50), ('high', 1.5)]) opt_box_sizer.Add(self.p_uc_res, flag=f.stack, border=10) self.p_all_res = ct.OptionCtrl(self.prm_options, checkbox=True, checkbox_label='All Parameters: ', label_size=(120, -1), label_style='normal', ctrl_size=wx.DefaultSize, items=[('low', 50), ('high', 1.5)]) opt_box_sizer.Add(self.p_all_res, flag=f.stack, border=10) self.btn_synch_res = wx.Button(self.prm_options, label="Set Res. Limits to Postref. Scale") opt_box_sizer.Add(self.btn_synch_res, flag=f.stack, border=10) # Target space group self.sg = ct.OptionCtrl(self.prm_options, label='Space Group: ', label_size=(120, -1), label_style='normal', ctrl_size=(100, -1), items=[('spacegroup','P212121')]) opt_box_sizer.Add(self.sg, flag=f.stack, border=10) # Target unit cell self.uc = ct.OptionCtrl(self.prm_options, label='Unit Cell: ', label_size=(120, -1), label_style='normal', ctrl_size=(300, -1), items=[('unit_cell', '72 120 134 90 90 90')]) self.anom = wx.CheckBox(self.prm_options, label='Anomalous') self.anom.SetValue(False) opt_box_sizer.Add(self.uc, flag=f.stack, border=10) opt_box_sizer.Add(self.anom, flag=f.stack, border=10) # CC cutoff self.cc = ct.OptionCtrl(self.prm_options, label='CC cutoff: ', label_size=(120, -1), label_style='normal', ctrl_size=(100, -1), items=[('cc_cutoff', 0.25)]) opt_box_sizer.Add(self.cc, flag=f.stack, border=10) # Pixel size self.pix = ct.OptionCtrl(self.prm_options, label='Pixel size: ', label_size=(120, -1), label_style='normal', ctrl_size=(100, -1), items=[('pixel_size', 0.172)]) opt_box_sizer.Add(self.pix, flag=wx.RIGHT | wx.LEFT | wx.TOP, border=10) self.cycles = ct.SpinCtrl(self.prm_options, label='No. of Cycles:', label_size=(120, -1), label_style='normal', ctrl_size=(60, -1)) opt_box_sizer.Add(self.cycles, flag=wx.ALL, border=10) # self.options_sizer.Add(self.phil_sizer, 1, flag=wx.EXPAND | wx.ALL, border=10) self.options_sizer.Add(self.prm_options, 1, flag=wx.EXPAND | wx.ALL, border=10) # Button bindings self.Bind(wx.EVT_BUTTON, self.onImportPHIL, self.phil.btn_import) self.Bind(wx.EVT_BUTTON, self.onOK, id=wx.ID_OK) self.Bind(wx.EVT_BUTTON, self.onHideScript, self.btn_hide_script) self.Bind(wx.EVT_BUTTON, self.onResSynchronize, self.btn_synch_res) self.Bind(wx.EVT_CHOICE, self.onAdvanced, self.dlg_ctr.choice) self.show_hide_script() self.show_hide_advanced(show=False) self.Layout() self.options.SetupScrolling() self.read_param_phil() def onAdvanced(self, e): mode = self.dlg_ctr.choice.GetSelection() if mode == 0: self.show_hide_advanced(show=False) else: self.show_hide_advanced(show=True) def show_hide_advanced(self, show=False): if show: self.p_all_res.Show() self.p_cryst_res.Show() self.p_rrange_res.Show() self.p_scale_res.Show() self.p_uc_res.Show() self.btn_synch_res.Show() else: self.p_all_res.Hide() self.p_cryst_res.Hide() self.p_rrange_res.Hide() self.p_scale_res.Hide() self.p_uc_res.Hide() self.btn_synch_res.Hide() self.options.Layout() self.options.SetupScrolling() def read_param_phil(self): # Put in PHIL script self.generate_phil_string() self.phil.ctr.SetValue(self.phil_string) # Set values to default parameters self.scale_res.low.SetValue( '{:4.2f}'.format(self.pparams.scale.d_max)) self.scale_res.high.SetValue( '{:4.2f}'.format(self.pparams.scale.d_min)) self.merge_res.low.SetValue( '{:4.2f}'.format(self.pparams.merge.d_max)) self.merge_res.high.SetValue( '{:4.2f}'.format(self.pparams.merge.d_min)) self.p_scale_res.low.SetValue( '{:4.2f}'.format(self.pparams.postref.scale.d_max)) self.p_scale_res.high.SetValue( '{:4.2f}'.format(self.pparams.postref.scale.d_min)) self.p_cryst_res.toggle_boxes(flag_on=self.pparams.postref.crystal_orientation.flag_on) self.p_cryst_res.low.SetValue( '{:4.2f}'.format(self.pparams.postref.crystal_orientation.d_max)) self.p_cryst_res.high.SetValue( '{:4.2f}'.format(self.pparams.postref.crystal_orientation.d_min)) self.p_rrange_res.toggle_boxes(flag_on=self.pparams.postref.reflecting_range.flag_on) self.p_rrange_res.low.SetValue( '{:4.2f}'.format(self.pparams.postref.reflecting_range.d_max)) self.p_rrange_res.high.SetValue( '{:4.2f}'.format(self.pparams.postref.reflecting_range.d_min)) self.p_uc_res.toggle_boxes(flag_on=self.pparams.postref.unit_cell.flag_on) self.p_uc_res.low.SetValue( '{:4.2f}'.format(self.pparams.postref.unit_cell.d_max)) self.p_uc_res.high.SetValue( '{:4.2f}'.format(self.pparams.postref.unit_cell.d_min)) self.p_all_res.toggle_boxes(flag_on=self.pparams.postref.allparams.flag_on) self.p_all_res.low.SetValue( '{:4.2f}'.format(self.pparams.postref.allparams.d_max)) self.p_all_res.high.SetValue( '{:4.2f}'.format(self.pparams.postref.allparams.d_min)) self.sg.spacegroup.SetValue(str(self.pparams.target_space_group)) if str(self.pparams.target_unit_cell).lower() != 'none': uc = ' '.join(list(map(str, self.pparams.target_unit_cell.parameters()))) self.uc.unit_cell.SetValue(uc) else: self.uc.unit_cell.SetValue(str(self.pparams.target_unit_cell)) self.anom.SetValue(self.pparams.target_anomalous_flag) self.cc.cc_cutoff.SetValue(str(self.pparams.frame_accept_min_cc)) self.pix.pixel_size.SetValue(str(self.pparams.pixel_size_mm)) self.cycles.ctr.SetValue(int(self.pparams.n_postref_cycle)) def generate_phil_string(self): with Capturing() as txt_output: self.prime_phil.show() self.phil_string = '' for one_output in txt_output: self.phil_string += one_output + '\n' def onHideScript(self, e): self.opt_size = self.options.GetSize() self.phil_size = self.phil_panel.GetSize() self.sash_position = self.opt_size[0] self.show_hide_script(initialized=True) def onImportPHIL(self, e): phil_content = self.get_target_file() if phil_content is not None: self.phil.ctr.SetValue(phil_content) def onResSynchronize(self, e): self.synchronize_resolution() def synchronize_resolution(self): # Set all activated resolution ranges to Merge Resolution scale_low = self.merge_res.low.GetValue() scale_high = self.merge_res.high.GetValue() self.p_scale_res.low.SetValue(scale_low) self.p_scale_res.high.SetValue(scale_high) if self.p_cryst_res.toggle.GetValue(): self.p_cryst_res.low.SetValue(scale_low) self.p_cryst_res.high.SetValue(scale_high) if self.p_rrange_res.toggle.GetValue(): self.p_rrange_res.low.SetValue(scale_low) self.p_rrange_res.high.SetValue(scale_high) if self.p_uc_res.toggle.GetValue(): self.p_uc_res.low.SetValue(scale_low) self.p_uc_res.high.SetValue(scale_high) if self.p_all_res.toggle.GetValue(): self.p_all_res.low.SetValue(scale_low) self.p_all_res.high.SetValue(scale_high) def onOK(self, e): self.phil_script = ip.parse(self.phil.ctr.GetValue()) prime_phil_text = '\n'.join([ 'scale', '{', ' d_min = {}'.format(float(self.scale_res.high.GetValue())), ' d_max = {}'.format(float(self.scale_res.low.GetValue())), '}', 'postref', '{', ' scale', ' {', ' d_min = {}'.format(float(self.p_scale_res.high.GetValue())), ' d_max = {}'.format(float(self.p_scale_res.low.GetValue())), ' }', ' crystal_orientation', ' {', ' flag_on = {}'.format(self.p_cryst_res.toggle.GetValue()), ' d_min = {}'.format(float(self.p_cryst_res.high.GetValue())), ' d_max = {}'.format(float(self.p_cryst_res.low.GetValue())), ' }', ' reflecting_range', ' {', ' flag_on = {}'.format(self.p_rrange_res.toggle.GetValue()), ' d_min = {}'.format(float(self.p_rrange_res.high.GetValue())), ' d_max = {}'.format(float(self.p_rrange_res.low.GetValue())), ' }', ' unit_cell', ' {', ' flag_on = {}'.format(self.p_uc_res.toggle.GetValue()), ' d_min = {}'.format(float(self.p_uc_res.high.GetValue())), ' d_max = {}'.format(float(self.p_uc_res.low.GetValue())), ' }', ' allparams', ' {', ' flag_on = {}'.format(self.p_all_res.toggle.GetValue()), ' d_min = {}'.format(float(self.p_all_res.high.GetValue())), ' d_max = {}'.format(float(self.p_all_res.low.GetValue())), ' }', '}', 'merge', '{', ' d_min = {}'.format(float(self.merge_res.high.GetValue())), ' d_max = {}'.format(float(self.merge_res.low.GetValue())), '}', 'target_unit_cell = {}'.format(self.uc.unit_cell.GetValue()), 'target_space_group = {}'.format(self.sg.spacegroup.GetValue()), 'target_anomalous_flag = {}'.format(self.anom.GetValue()), 'pixel_size_mm = {}'.format(self.pix.pixel_size.GetValue()), 'frame_accept_min_cc = {}'.format(self.cc.cc_cutoff.GetValue()), 'n_postref_cycle = {}'.format(self.cycles.ctr.GetValue()) ]) self.new_prime_phil = ip.parse(prime_phil_text) e.Skip() class PRIMEPreferences(IOTABaseDialog): def __init__(self, parent, phil=None, *args, **kwargs): IOTABaseDialog.__init__(self, parent, *args, **kwargs) self.pparams = phil.extract() self.pref_phil = None main_sizer = wx.BoxSizer(wx.VERTICAL) main_box = wx.StaticBox(self, label='PRIME Preferences') vbox = wx.StaticBoxSizer(main_box, wx.VERTICAL) self.SetSizer(main_sizer) q_choices = ['psanaq', 'psnehq', 'psfehq'] + ['custom'] self.queues = ct.ChoiceCtrl(self, label='Queue:', label_size=(120, -1), label_style='bold', ctrl_size=wx.DefaultSize, choices=q_choices) vbox.Add(self.queues, flag=wx.ALL, border=10) self.custom_queue = ct.OptionCtrl(self, items=[('cqueue', '')], label='Custom Queue:', label_size=(120, -1), label_style='normal', ctrl_size=(150, -1)) self.custom_queue.Disable() vbox.Add(self.custom_queue, flag=wx.ALL, border=10) self.nodes = ct.SpinCtrl(self, label='No. of nodes', label_size=(120, -1), ctrl_value=12, ctrl_size=(80, -1), ctrl_min=1, ctrl_max=5000) self.nodes.Disable() vbox.Add(self.nodes, flag=wx.ALL, border=10) mp_choices = ['multiprocessing', 'bsub'] self.mp_methods = ct.ChoiceCtrl(self, label='Method:', label_size=(120, -1), label_style='bold', ctrl_size=wx.DefaultSize, choices=mp_choices) vbox.Add(self.mp_methods, flag=wx.ALL, border=10) main_sizer.Add(vbox, flag=wx.EXPAND | wx.ALL, border=10) # Dialog control dialog_box = self.CreateSeparatedButtonSizer(wx.OK | wx.CANCEL) main_sizer.Add(dialog_box, flag=wx.EXPAND | wx.ALIGN_RIGHT | wx.ALL, border=10) self.Bind(wx.EVT_CHOICE, self.onQueue, self.queues.ctr) self.Bind(wx.EVT_CHOICE, self.onMethod, self.mp_methods.ctr) self.Bind(wx.EVT_BUTTON, self.onOK, id=wx.ID_OK) self.set_choices() def set_choices(self): # Set queue to default value queue = self.pparams.queue.qname method = self.pparams.queue.mode if queue is None: queue = 'None' inp_queue = self.queues.ctr.FindString(queue) if inp_queue != wx.NOT_FOUND: self.queues.ctr.SetSelection(inp_queue) else: self.custom_queue.Enable() self.custom_queue.cqueue.SetValue(queue) custom_queue = self.queues.ctr.FindString('custom') self.queues.ctr.SetSelection(custom_queue) # Set method to default value inp_method = self.mp_methods.ctr.FindString(str(method)) if inp_method != wx.NOT_FOUND: self.mp_methods.ctr.SetSelection(inp_method) self.nodes.ctr.SetValue(self.pparams.queue.n_nodes) self.check_method() def onMethod(self, e): self.check_method() def check_method(self): choice = self.mp_methods.ctr.GetString(self.mp_methods.ctr.GetSelection()) if choice == 'multiprocessing': self.queues.Disable() self.custom_queue.Disable() else: self.queues.Enable() self.nodes.Enable() queue = self.queues.ctr.GetString(self.queues.ctr.GetSelection()) if queue == 'custom': self.custom_queue.Enable() def onQueue(self, e): choice = self.queues.ctr.GetString(self.queues.ctr.GetSelection()) if choice == 'custom': self.custom_queue.Enable() else: self.custom_queue.Disable() def onOK(self, e): self.method = self.mp_methods.ctr.GetString(self.mp_methods.ctr.GetSelection()) queue_selection = self.queues.ctr.GetString(self.queues.ctr.GetSelection()) if queue_selection == 'custom': if self.custom_queue.cqueue.GetValue() == '': wx.MessageBox('Please choose or enter a queue', wx.OK) else: self.queue = self.custom_queue.cqueue.GetValue() e.Skip() else: self.queue = queue_selection e.Skip() if self.method != 'multiprocessing': n_nodes = self.nodes.ctr.GetValue() else: n_nodes = 12 prime_prefs_string = '\n'.join([ 'queue {', ' mode = {}'.format(self.method), ' qname = {}'.format(self.queue), ' n_nodes = {}'.format(n_nodes), '}' ]) self.pref_phil = ip.parse(prime_prefs_string) e.Skip() class TextFileView(IOTABaseDialog): def __init__(self, parent, label_style='bold', content_style='normal', contents=None, *args, **kwargs): dlg_style = wx.CAPTION | wx.CLOSE_BOX | wx.RESIZE_BORDER | wx.STAY_ON_TOP IOTABaseDialog.__init__(self, parent, style=dlg_style, label_style=label_style, content_style=content_style, size=(600, 500), *args, **kwargs) self.txt_panel = ScrolledPanel(self) self.txt_sizer = wx.BoxSizer(wx.VERTICAL) self.txt_panel.SetSizer(self.txt_sizer) self.txt = wx.StaticText(self.txt_panel, label=contents) self.txt_sizer.Add(self.txt) self.txt_panel.SetupScrolling() self.envelope.Add(self.txt_panel, 1, flag=wx.EXPAND | wx.ALL, border=10) class RecoveryDialog(IOTABaseDialog): def __init__(self, parent, label_style='bold', content_style='normal', *args, **kwargs): dlg_style = wx.CAPTION | wx.CLOSE_BOX | wx.RESIZE_BORDER | wx.STAY_ON_TOP IOTABaseDialog.__init__(self, parent, style=dlg_style, label_style=label_style, content_style=content_style, size=(400, 400), title='Recover Completed Run', *args, **kwargs) self.pathlist = wx.ListCtrl(self, style=wx.LC_REPORT|wx.LC_SINGLE_SEL) self.selected = None self.recovery_mode = 0 self.pathlist.InsertColumn(0, "") self.pathlist.InsertColumn(1, "Status") self.pathlist.InsertColumn(2, "Path") bmps = wx.ImageList(width=16, height=16) finished_bmp = bitmaps.fetch_icon_bitmap('actions', 'button_ok', size=16) aborted_bmp = bitmaps.fetch_icon_bitmap('actions', 'cancel', size=16) unknown_bmp = bitmaps.fetch_icon_bitmap('actions', 'status_unknown', size=16) bmps.Add(finished_bmp) bmps.Add(aborted_bmp) bmps.Add(unknown_bmp) self.pathlist.AssignImageList(bmps, which=1) self.envelope.Add(self.pathlist, 1, flag=wx.EXPAND | wx.ALL, border=10) # Dialog control self.dlg_ctr = ct.DialogButtonsCtrl(self, preset='OK_CANCEL', choices=['everything', 'settings only'], choice_label='Recover: ') self.envelope.Add(self.dlg_ctr, flag=wx.EXPAND | wx.ALIGN_RIGHT | wx.ALL, border=10) self.Bind(wx.EVT_BUTTON, self.onOK, id=wx.ID_OK) self.Bind(wx.EVT_BUTTON, self.onCancel, self.dlg_ctr.btn_cancel) self.Bind(wx.EVT_LIST_ITEM_ACTIVATED, self.onItemActivated, id=-1) self.place_and_size(set_by='parent', set_size='dialog') def insert_paths(self, pathlist): for i in range(len(pathlist)): logfile = os.path.join(pathlist[i], 'log.txt') if os.path.isfile(logfile): with open(logfile, 'r') as lf: log_contents = lf.readlines() else: log_contents = [] img_id = 2 status = "Unknown" stats_folder = os.path.join(pathlist[i], 'stats') try: stat_files = [os.path.join(stats_folder, f) for f in os.listdir(stats_folder) if f.endswith('stat')] except OSError: stat_files = [] if stat_files != []: assert len(stat_files) == 1 stat_file = stat_files[0] if log_contents != [] and 'Finished' in log_contents[-1]: img_id = 0 status = 'Finished' elif log_contents != [] and os.path.isfile(stat_file): img_id = 1 status = 'Aborted' else: img_id = 2 status = "Unknown" idx = self.pathlist.InsertImageItem(i, img_id) self.pathlist.SetStringItem(idx, 1, status) self.pathlist.SetStringItem(idx, 2, pathlist[i]) self.pathlist.SetColumnWidth(0, width=-1) self.pathlist.SetColumnWidth(1, width=-1) self.pathlist.SetColumnWidth(2, width=-1) def set_selection(self, idx=0): self.selected = [self.pathlist.GetItemText(idx, col=1), self.pathlist.GetItemText(idx, col=2)] self.recovery_mode = self.dlg_ctr.choice.GetSelection() def onOK(self, e): selected = False for i in range(self.pathlist.GetItemCount()): if self.pathlist.IsSelected(i): self.selected = [self.pathlist.GetItemText(i, col=1), self.pathlist.GetItemText(i, col=2)] self.recovery_mode = self.dlg_ctr.choice.GetSelection() selected = True if selected: self.EndModal(wx.ID_OK) else: self.EndModal(wx.ID_CANCEL) e.Skip() def onCancel(self, e): self.EndModal(wx.ID_CANCEL) def onItemActivated(self, e): idx = e.GetIndex() self.set_selection(idx=idx) self.EndModal(wx.ID_OK) e.Skip() # --- end