def _compute_thermodynamic_info(self, nproc=2, on_finish=None, verbose=False):
self.transition_states = list(self.database.transition_states())
self.worker = GetThermodynamicInfoParallelQT(self.system, self.database,
npar=nproc, verbose=verbose, only_minima=False)
if on_finish is not None:
self.worker.on_finish.connect(on_finish)
self.worker.start()
njobs = self.worker.njobs
self.ui.label_status.setText("computing thermodynamic information for %d minima" % njobs)
class RateWidget(QtGui.QWidget):
def __init__(self, system, database, temperature=1., parent=None):
QtGui.QWidget.__init__(self, parent=parent)
self.ui = Ui_Form()
self.ui.setupUi(self)
self.system = system
self.database = database
self.ui.lineEdit_T.setText(str(temperature))
self.ui.lineEdit_A.setReadOnly(True)
self.ui.lineEdit_B.setReadOnly(True)
self.A = set()
self.B = set()
def update_selected_text(self):
if len(self.A) > 0:
m = iter(self.A).next()
self.ui.lineEdit_A.setText("%s (%s)" % (m.energy, m._id))
if len(self.B) > 0:
m = iter(self.B).next()
self.ui.lineEdit_B.setText("%s (%s)" % (m.energy, m._id))
def update_A(self, minimum):
self.A = {minimum}
self.update_selected_text()
def update_B(self, minimum):
self.B = {minimum}
self.update_selected_text()
# def read_A(self):
# line = self.ui.lineEdit_A.text()
# A = set(map(int, line.split()))
# return A
# def read_B(self):
# line = self.ui.lineEdit_B.text()
# B = set(map(int, line.split()))
# return B
def _add_result(self, A, B, rAB, rBA):
Aid = [m._id for m in A]
Bid = [m._id for m in B]
self.ui.textBrowser.append("rate %s -> %s = %s" % (Aid, Bid, rAB))
self.ui.textBrowser.append("rate %s -> %s = %s" % (Bid, Aid, rBA))
self.ui.textBrowser.append("")
def _compute_rates(self):
self.ui.label_status.setText("computing rates %s <-> %s" % (self.A, self.B))
T = float(self.ui.lineEdit_T.text())
calculator = RateCalculation(self.transition_states, self.A, self.B,
T=T, use_fvib=True)
calculator.compute_rates()
rAB = calculator.get_rate_AB()
rBA = calculator.get_rate_BA()
self._add_result(self.A, self.B, rAB, rBA)
self.ui.label_status.setText("")
def compute_rates(self):
self._compute_thermodynamic_info(on_finish=self._compute_rates)
def _compute_thermodynamic_info(self, nproc=2, on_finish=None, verbose=False):
self.transition_states = list(self.database.transition_states())
self.worker = GetThermodynamicInfoParallelQT(self.system, self.database,
npar=nproc, verbose=verbose, only_minima=False)
if on_finish is not None:
self.worker.on_finish.connect(on_finish)
self.worker.start()
njobs = self.worker.njobs
self.ui.label_status.setText("computing thermodynamic information for %d minima" % njobs)
def on_btn_compute_clicked(self, clicked=None):
if clicked is None: return
self.compute_rates()
