def __init__(self, nb):
Tab.__init__(self, nb)
Holder.set_finished_callback(self._job_finished)
self._tabs = wx.aui.AuiNotebook(self, -1, size=(700,750))
self.main = wx.BoxSizer(wx.HORIZONTAL)
self.main.Add(self._tabs, 1 , wx.EXPAND)
self.SetSizer(self.main)
self._auto_manager = AutoProcessManager()
AutoProcess.set_start_refinement(self.start_new_refinement)
self._running = 0
class ProcessManager(Tab):
def __init__(self, nb):
Tab.__init__(self, nb)
Holder.set_finished_callback(self._job_finished)
self._tabs = wx.aui.AuiNotebook(self, -1, size=(700,750))
self.main = wx.BoxSizer(wx.HORIZONTAL)
self.main.Add(self._tabs, 1 , wx.EXPAND)
self.SetSizer(self.main)
self._auto_manager = AutoProcessManager()
AutoProcess.set_start_refinement(self.start_new_refinement)
self._running = 0
def _r_act(self, event):
id = event.GetId()
fns = ['abort', 'view_log', 'load_coot']
if id < len(fns):
pid = self._tabs.GetSelection()
if pid > -1:
page = self._tabs.GetPage(pid)
getattr(page, fns[id])()
def _job_finished(self, id, status):
self._auto_manager.refinement_finished(id, status)
self.refresh_tabs()
self._running -= 1
if self._running == 0:
self.set_status('All Jobs Finished')
else:
self.set_status(str(self._running) + ' Job(s) Running')
def _load_refinement(self, event):
inputs, files = self._get_inputs('dat')
dlg = wx.SingleChoiceDialog(self, 'Select a refinement to load:', 'Load Refinement', inputs, wx.CHOICEDLG_STYLE)
if dlg.ShowModal() == wx.ID_OK:
file = files[dlg.GetSelection()]
tab = Holder(self._tabs)
tab.load_refinement(file)
self._tabs.AddPage(tab, inputs[dlg.GetSelection()], True)
tab.SetFocus()
dlg.Destroy()
def load_refinement(self, file, title):
tab = Holder(self._tabs)
tab.load_refinement(file)
self._tabs.AddPage(tab, title, True)
tab.SetFocus()
self.GetParent().SetSelection(1)
def new_refinement(self, **kwargs):
self._new_refinement(**kwargs)
def auto_refinement(self):
pass
def _new_refinement(self, **kwargs):
inputs, files = self._get_inputs()
inputs2, files2 = self._get_root_files('ins')
reflns, files3 = self._get_root_files()
inputs = inputs2 + inputs
files = files2 + files
sel_hkl = kwargs['hkl'] if 'hkl' in kwargs else None
sel_ins = kwargs['ins'] if 'ins' in kwargs else None
resh = kwargs['resh'] if 'resh' in kwargs else None
dlg = NewRefinement(self, -1, 'New Refinement', inputs, reflns, files, files3, sel_hkl, sel_ins, resh)
val = dlg.ShowModal()
if val == 1:
title, refln, input, type, cycles, res, resl, options = dlg.get_values()
if options['auto']:
self._auto_manager.new(title, files3[refln], files[input], type, cycles, res, resl, options)
else:
self.start_new_refinement(title, files3[refln], files[input], type, cycles, res, resl, options)
dlg.Destroy()
def start_new_refinement(self, title, refln, input, type, cycles, res, resl, options):
id = self._get_next_jobid()
os.mkdir(self._project.root() + '/' + str(id) + '_' + REFINEMENT_TYPES[type])
#root = self._project.root() + '/' + str(id) + '_' + REFINEMENT_TYPES[type] + '/'+ str(id) + '_' + REFINEMENT_TYPES[type].lower()
root = './' + str(id) + '_' + REFINEMENT_TYPES[type] + '/'+ str(id) + '_' + REFINEMENT_TYPES[type].lower()
file = root + '.ins'
print os.getcwd()
shutil.copy2(input, file)
shutil.copy2(refln, root + '.hkl')
if type == FULL_MATRIX:
shutil.copy2(input.replace('.res', '.pdb'), root + '_start.pdb')
print input, file
ins = Shelx(file)
ins.set_type(type, cycles, options)
ins.set_res(res, resl)
ins.set_hklf(refln.find('_F.hkl') > -1)
ins.write()
self._running += 1
self.set_status(str(self._running) + ' Job(s) Running')
self._project.action(REFINEMENT_TYPES[type])
tab = Holder(self._tabs)
tab.start_refinement(type, root, title, res, resl, cycles, input, refln, id, options)
self._tabs.AddPage(tab, str(id) + '_' + REFINEMENT_TYPES[type], True)
tab.SetFocus()
self.GetParent().SetSelection(1)
return id, root
def _get_next_jobid(self):
last = 0
for f in os.listdir(self._project.root()):
m = re.match('(\d+)_', f)
if m:
if int(m.group(1)) > last:
last = int(m.group(1))
return last + 1
def _get_inputs(self, type='res'):
inputs = []
files = []
for f in sorted(os.listdir(self._project.root()), key=self.sort_dirs):
m = re.match('(\d+)_', f)
if m:
types = ['res', 'ins'] if type == 'res' else [type]
for t in types:
res = glob.glob(self._project.root() + os.sep + f + os.sep + '*.' + t)
for fl in res:
if os.path.basename(fl) == (f.lower() + '.ins'):
inputs.append(f+'/Input')
elif os.path.basename(fl) == (f.lower() + '.res'):
inputs.append(f+'/Output')
else:
inputs.append(fl.replace(self._project.root() + os.sep, ''))
files.append(fl)
return inputs, files
def sort_dirs(self, item):
l = item.split('_')
if l[0].isdigit():
i = int(l[0])
else:
i = item
return i
def _get_root_files(self, type='hkl'):
res = glob.glob(self._project.root() + '/*.' + type)
names = [ os.path.basename(r) for r in res]
return names, res
