def __init__(self, system, database, parent=None):
super(HeatCapacityWidget, self).__init__(parent=parent)
self.ui = Ui_Form()
self.ui.setupUi(self)
self.system = system
self.database = database
self.canvas = self.ui.mplwidget.canvas
self.axes = self.canvas.axes
def __init__(self, system, database, parent=None):
super(HeatCapacityWidget, self).__init__(parent=parent)
self.ui = Ui_Form()
self.ui.setupUi(self)
self.system = system
self.database = database
self.canvas = self.ui.mplwidget.canvas
self.axes = self.canvas.axes
class HeatCapacityWidget(QtGui.QWidget):
def __init__(self, system, database, parent=None):
super(HeatCapacityWidget, self).__init__(parent=parent)
self.ui = Ui_Form()
self.ui.setupUi(self)
self.system = system
self.database = database
self.canvas = self.ui.mplwidget.canvas
self.axes = self.canvas.axes
def rebuild_cv_plot(self):
self._compute_thermodynamic_info(on_finish=self.make_cv_plot)
def make_cv_plot(self):
self._compute_cv()
self._plot_cv()
def _get_ndof(self):
return self.system.get_ndof()
def _get_nmin_max(self):
txt = self.ui.lineEdit_nmin_max.text()
if len(txt) > 0:
nmin_max = int(txt)
else:
nmin_max = None
return nmin_max
def _compute_thermodynamic_info(self, nproc=2, on_finish=None, verbose=False):
nmin = self._get_nmin_max()
if nmin is not None and nmin < self.database.number_of_minima():
self.minima = self.database.minima()[:nmin]
else:
self.minima = self.database.minima()
self.worker = GetThermodynamicInfoParallelQT(self.system, self.database,
npar=nproc, verbose=verbose, only_minima=True)
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 _compute_cv(self):
Tlist = self._get_T_range()
lZ, U, U2, Cv = minima_to_cv(self.minima, Tlist, self._get_ndof())
self.Tlist = Tlist
self.Cv = Cv
def _get_Tmin(self):
res = 0.01
txt = self.ui.lineEdit_Tmin.text()
if len(txt) > 0:
res = float(txt)
return res
def _get_Tmax(self):
res = 1.
txt = self.ui.lineEdit_Tmax.text()
if len(txt) > 0:
res = float(txt)
return res
def _get_nT(self):
res = 100
txt = self.ui.lineEdit_nT.text()
if len(txt) > 0:
res = float(txt)
return res
def _get_T_range(self):
Tmin = self._get_Tmin()
Tmax = self._get_Tmax()
nT = self._get_nT()
dT = (Tmax - Tmin) / nT
return np.arange(Tmin, Tmax, dT)
def _plot_cv(self):
self.ui.label_status.setText("showing heat capacity calculated with %d minima" % len(self.minima))
axes = self.axes
axes.clear()
axes.plot(self.Tlist, self.Cv)
self.canvas.draw()
def on_btn_recalculate_clicked(self, clicked=None):
if clicked is None: return
self.rebuild_cv_plot()
class HeatCapacityWidget(QWidget):
def __init__(self, system, database, parent=None):
super(HeatCapacityWidget, self).__init__(parent=parent)
self.ui = Ui_Form()
self.ui.setupUi(self)
self.system = system
self.database = database
self.canvas = self.ui.mplwidget.canvas
self.axes = self.canvas.axes
def rebuild_cv_plot(self):
self._compute_thermodynamic_info(on_finish=self.make_cv_plot)
def make_cv_plot(self):
self._compute_cv()
self._plot_cv()
def _get_ndof(self):
return self.system.get_ndof()
def _get_nmin_max(self):
txt = self.ui.lineEdit_nmin_max.text()
if len(txt) > 0:
nmin_max = int(txt)
else:
nmin_max = None
return nmin_max
def _compute_thermodynamic_info(self,
nproc=2,
on_finish=None,
verbose=False):
nmin = self._get_nmin_max()
if nmin is not None and nmin < self.database.number_of_minima():
self.minima = self.database.minima()[:nmin]
else:
self.minima = self.database.minima()
self.worker = GetThermodynamicInfoParallelQT(self.system,
self.database,
npar=nproc,
verbose=verbose,
only_minima=True)
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 _compute_cv(self):
Tlist = self._get_T_range()
lZ, U, U2, Cv = minima_to_cv(self.minima, Tlist, self._get_ndof())
self.Tlist = Tlist
self.Cv = Cv
def _get_Tmin(self):
res = 0.01
txt = self.ui.lineEdit_Tmin.text()
if len(txt) > 0:
res = float(txt)
return res
def _get_Tmax(self):
res = 1.
txt = self.ui.lineEdit_Tmax.text()
if len(txt) > 0:
res = float(txt)
return res
def _get_nT(self):
res = 100
txt = self.ui.lineEdit_nT.text()
if len(txt) > 0:
res = float(txt)
return res
def _get_T_range(self):
Tmin = self._get_Tmin()
Tmax = self._get_Tmax()
nT = self._get_nT()
dT = (Tmax - Tmin) / nT
return np.arange(Tmin, Tmax, dT)
def _plot_cv(self):
self.ui.label_status.setText(
"showing heat capacity calculated with %d minima" %
len(self.minima))
axes = self.axes
axes.clear()
axes.plot(self.Tlist, self.Cv)
self.canvas.draw()
def on_btn_recalculate_clicked(self, clicked=None):
if clicked is None: return
self.rebuild_cv_plot()
