def __init__(self, nb):
Tab.__init__(self, nb)
Refinement.set_proot(self.s.proot)
# plot
self.dpi = 100
self.fig = Figure((5.0, 4.0), dpi=self.dpi)
col = wx.SystemSettings.GetColour(wx.SYS_COLOUR_BACKGROUND)
self.fig.patch.set_facecolor((col[0]/255.0, col[1]/255.0, col[2]/255.0))
self.canvas = FigCanvas(self, -1, self.fig)
self.ax1 = self.fig.add_subplot(111)
self.ax1.set_position([0.115,0.17,0.80,0.79])
[i.set_linewidth(0.5) for i in self.ax1.spines.itervalues()]
self.ax2 = self.ax1.twinx()
self.ax2.set_position([0.115,0.17,0.80,0.79])
self._clear_figure()
# stats
self.stats_sizer = wx.FlexGridSizer(cols=2, rows=9, hgap=5, vgap=5)
self._labels = [
wx.StaticText(self, -1, 'Title'),
wx.StaticText(self, -1, 'Status'),
wx.StaticText(self, -1, 'Cycle'),
wx.StaticText(self, -1, 'Resolution (A)'),
wx.StaticText(self, -1, 'R-work (%)'),
wx.StaticText(self, -1, 'R-free (%)'),
wx.StaticText(self, -1, '# of Reflections'),
wx.StaticText(self, -1, 'Parameters'),
wx.StaticText(self, -1, 'Data:Parameter')
]
self._labels[0].Wrap(200)
self._values = [ wx.StaticText(self, -1, '') for x in range(len(self._labels)) ]
rows = [1,2,3,4,6]
for i in range(len(self._labels)):
self.stats_sizer.Add(self._labels[i], 0, wx.EXPAND|wx.TOP, i in rows and 15 or 5)
self.stats_sizer.Add(self._values[i], 0, wx.EXPAND|wx.TOP, i in rows and 15 or 5)
self.vbox = wx.BoxSizer(wx.VERTICAL)
self.vbox.Add(self.stats_sizer, 0, wx.ALL, 10)
self.button_sizer = wx.BoxSizer(wx.HORIZONTAL)
self.vbox.Add(self.button_sizer, 0, wx.EXPAND|wx.CENTER, 10)
self.hbox = wx.BoxSizer(wx.HORIZONTAL)
self.hbox.Add(self.vbox, 1, wx.EXPAND|wx.ALL, 10)
self.hbox.Add(self.canvas, 4, wx.EXPAND|wx.ALL, 10)
self.SetSizer(self.hbox)
self.hbox.Fit(self)
self._refinement = None
def start_refinement(self, type, root, title, res, resl, cycles, ins, hkl, id, options):
self.abortb = metallicbutton.MetallicButton(self, -1, 'Abort', '', bitmaps.fetch_icon_bitmap("actions", "stop"), size=(105, 34))
self.Bind(wx.EVT_BUTTON, self.abort, self.abortb)
self.button_sizer.Add(self.abortb, 0, wx.EXPAND|wx.ALL, 2)
self.Fit()
self._refinement = Refinement(self, type, root, title, res, resl, cycles, ins, hkl, id, options)
self._refinement.set_callbacks(self._refinement_started, self._refinement_running, self._refinement_cycle, self._refinement_finished, self._error_dialog)
def __init__(self, builder):
self._builder = builder
self._refinement = Refinement()
self._builder.getSimulationLearner().setRefinement(self._refinement)
class RefinementDescriptor(object):
def __init__(self, builder):
self._builder = builder
self._refinement = Refinement()
self._builder.getSimulationLearner().setRefinement(self._refinement)
def addMostPromisingChildren(self):
admissibleSet = AdmissibleSparseGridNodeSet()
self._refinement.setAdmissibleSetCreator(admissibleSet)
return MostPromisingChildrenDescriptor(self._refinement)
def refineMostPromisingNodes(self):
admissibleSet = RefinableNodesSet()
self._refinement.setAdmissibleSetCreator(admissibleSet)
return RefineCurrentNodesDescriptor(self._refinement)
def withBalancing(self):
self._refinement.setBalancing(True)
return self
def withAverageWeightening(self):
self._refinement.setAverageWeightening(True)
return self
def withAdaptTimeWindow(self, value):
self._refinement.setAdaptTimeWindow(value)
return self
def withAdaptMaxLevel(self, level):
self._refinement.setAdaptMaxLevel(level)
return self
class Process(Tab):
_finished_callback = None
def __init__(self, nb):
Tab.__init__(self, nb)
Refinement.set_proot(self.s.proot)
# plot
self.dpi = 100
self.fig = Figure((5.0, 4.0), dpi=self.dpi)
col = wx.SystemSettings.GetColour(wx.SYS_COLOUR_BACKGROUND)
self.fig.patch.set_facecolor((col[0]/255.0, col[1]/255.0, col[2]/255.0))
self.canvas = FigCanvas(self, -1, self.fig)
self.ax1 = self.fig.add_subplot(111)
self.ax1.set_position([0.115,0.17,0.80,0.79])
[i.set_linewidth(0.5) for i in self.ax1.spines.itervalues()]
self.ax2 = self.ax1.twinx()
self.ax2.set_position([0.115,0.17,0.80,0.79])
self._clear_figure()
# stats
self.stats_sizer = wx.FlexGridSizer(cols=2, rows=9, hgap=5, vgap=5)
self._labels = [
wx.StaticText(self, -1, 'Title'),
wx.StaticText(self, -1, 'Status'),
wx.StaticText(self, -1, 'Cycle'),
wx.StaticText(self, -1, 'Resolution (A)'),
wx.StaticText(self, -1, 'R-work (%)'),
wx.StaticText(self, -1, 'R-free (%)'),
wx.StaticText(self, -1, '# of Reflections'),
wx.StaticText(self, -1, 'Parameters'),
wx.StaticText(self, -1, 'Data:Parameter')
]
self._labels[0].Wrap(200)
self._values = [ wx.StaticText(self, -1, '') for x in range(len(self._labels)) ]
rows = [1,2,3,4,6]
for i in range(len(self._labels)):
self.stats_sizer.Add(self._labels[i], 0, wx.EXPAND|wx.TOP, i in rows and 15 or 5)
self.stats_sizer.Add(self._values[i], 0, wx.EXPAND|wx.TOP, i in rows and 15 or 5)
self.vbox = wx.BoxSizer(wx.VERTICAL)
self.vbox.Add(self.stats_sizer, 0, wx.ALL, 10)
self.button_sizer = wx.BoxSizer(wx.HORIZONTAL)
self.vbox.Add(self.button_sizer, 0, wx.EXPAND|wx.CENTER, 10)
self.hbox = wx.BoxSizer(wx.HORIZONTAL)
self.hbox.Add(self.vbox, 1, wx.EXPAND|wx.ALL, 10)
self.hbox.Add(self.canvas, 4, wx.EXPAND|wx.ALL, 10)
self.SetSizer(self.hbox)
self.hbox.Fit(self)
self._refinement = None
def set_finished_callback(self, func):
self._finished_callback = func
def view_log(self, event):
if self._refinement is not None:
p = self._refinement.parameters()
log = p['input'] + '.log'
if os.path.exists(log):
dlg = LogFile(self, -1, 'Log File Output for Job ' + str(p['id']), log)
dlg.Show(True)
def load_coot(self, event):
if self._refinement is not None:
p = self._refinement.parameters()
if 'input' in p:
self._coot_client.load_refinement(p['input'])
def _clear_figure(self):
self.ax1.cla()
self.ax2.cla()
self.ax1.set_ylabel('wR2', fontsize=9)
self.ax1.tick_params(labelsize=8)
self.ax1.yaxis.set_major_formatter(FormatStrFormatter('%5.3f'))
self.ax2.tick_params(labelsize=8)
self.ax2.yaxis.set_major_formatter(FormatStrFormatter('%4.1f'))
self.ax2.set_ylabel('GooF', fontsize=9)
def load_refinement(self, file):
self._refinement = pickle.load(open(file))
self._clear_figure()
self._refinement_cycle()
self.show_buttons()
def show_buttons(self):
if hasattr(self, 'abortb'):
self.abortb.Hide()
self.logb = metallicbutton.MetallicButton(self, -1, 'View Log', '', bitmaps.fetch_icon_bitmap("mimetypes", "log"), size=(105, 34))
self.cootb = metallicbutton.MetallicButton(self, -1, 'View In Coot', '', bitmaps.fetch_icon_bitmap("custom", "coot"), size=(105, 34))
self.Bind(wx.EVT_BUTTON, self.view_log, self.logb)
self.Bind(wx.EVT_BUTTON, self.load_coot, self.cootb)
self.button_sizer.Add(self.logb, 0, wx.EXPAND|wx.ALL, 2)
self.button_sizer.Add(self.cootb, 0, wx.EXPAND|wx.ALL, 2)
self.Fit()
def start_refinement(self, type, root, title, res, resl, cycles, ins, hkl, id, options):
self.abortb = metallicbutton.MetallicButton(self, -1, 'Abort', '', bitmaps.fetch_icon_bitmap("actions", "stop"), size=(105, 34))
self.Bind(wx.EVT_BUTTON, self.abort, self.abortb)
self.button_sizer.Add(self.abortb, 0, wx.EXPAND|wx.ALL, 2)
self.Fit()
self._refinement = Refinement(self, type, root, title, res, resl, cycles, ins, hkl, id, options)
self._refinement.set_callbacks(self._refinement_started, self._refinement_running, self._refinement_cycle, self._refinement_finished, self._error_dialog)
def abort(self, event=''):
if self._refinement:
self._refinement.abort()
def _error_dialog(self, log):
#dlg = wx.MessageDialog(self, 'Shelx failed with the following message:\n' + str(log), 'Shelxl Error', wx.OK|wx.ICON_ERROR)
dlg = ShelxError(self, log)
dlg.ShowModal()
#dlg.Destroy()
def _refinement_started(self):
debug_print('starting shelx...')
self._refinement_cycle()
def _refinement_running(self, text):
pass
#self._set_sb(text)
def _refinement_finished(self):
self._refinement_cycle()
self.show_buttons()
debug_print('process finished...')
#if hasattr(self, '_finished_callback'):
if self._finished_callback is not None:
self._finished_callback()
def _refinement_cycle(self):
p = self._refinement.parameters()
l = p['last_cycle']
debug_print('new cycle...')
self._values[0].SetLabel(p['title'])
self._values[1].SetLabel(p['status'])
self._values[2].SetLabel(str(l) + ' of ' + str(p['total_cycles'] + 1))
self._values[3].SetLabel(str(p['res']) + ' - ' + (str(p['resl']) if 'resl' in p else '10'))
self._values[5].SetLabel(str('-' if p['rfree'] == -1 else "%.4f" % p['rfree']))
self._values[4].SetLabel(str('-' if p['r'] == -1 else (p['r'] if type(p['r']) == type(str()) else "%.4f" % p['r'])))
if l > 0:
self._values[6].SetLabel(str(p['cycles'][l][2]))
self._values[7].SetLabel(str(p['cycles'][l][3]))
self._values[8].SetLabel(str(round(float(p['cycles'][l][2])/float(p['cycles'][l][3]),2)))
x = range(len(p['cycles'].keys()))
y = [ p['cycles'][i+1][0] for i in x ]
y2 = [ p['cycles'][i+1][1] for i in x ]
self.ax1.plot(x, y, 'r^-')
self.ax2.plot(x,y2, 'bo-')
self.ax1.set_xticks(x)
self.ax1.set_xticklabels([ 'Cycle ' + str(i+1) for i in x ], rotation='vertical', size=8)
self.canvas.draw()
def has_finished(self):
ret = False
if self._refinement is not None:
p = self._refinement.parameters()
ret = p['status'] == 'Finished'
return ret
def parameters(self):
if self._refinement is not None:
return self._refinement.parameters()
def __init__(self, builder):
self._builder = builder
self._refinement = Refinement()
self._builder.getSimulationLearner().setRefinement(self._refinement)
class RefinementDescriptor(object):
def __init__(self, builder):
self._builder = builder
self._refinement = Refinement()
self._builder.getSimulationLearner().setRefinement(self._refinement)
def addMostPromisingChildren(self):
admissibleSet = AdmissibleSparseGridNodeSet()
self._refinement.setAdmissibleSetCreator(admissibleSet)
return MostPromisingChildrenDescriptor(self._refinement)
def refineMostPromisingNodes(self):
admissibleSet = RefinableNodesSet()
self._refinement.setAdmissibleSetCreator(admissibleSet)
return RefineCurrentNodesDescriptor(self._refinement)
def withBalancing(self):
self._refinement.setBalancing(True)
return self
def withAverageWeightening(self):
self._refinement.setAverageWeightening(True)
return self
def withAdaptTimeWindow(self, value):
self._refinement.setAdaptTimeWindow(value)
return self
def withAdaptMaxLevel(self, level):
self._refinement.setAdaptMaxLevel(level)
return self
