class PlotPanel(wx.Panel):
"""
The PlotPanel
"""
def __init__(self, parent, name=None, color=None, dpi=None, **kwargs):
# initialize Panel
if 'id' not in kwargs.keys():
kwargs['id'] = wx.ID_ANY
if 'style' not in kwargs.keys():
kwargs['style'] = wx.NO_FULL_REPAINT_ON_RESIZE
wx.Panel.__init__(self, parent, **kwargs)
self.SetMinSize((100, 40))
# The logging logger instance.
loggerName = __name__ + "." + self.__class__.__name__
self.logger = logging.getLogger(loggerName)
# The name of the plot panel.
self.name = name
# initialize matplotlib stuff
self.figure = mpl.figure.Figure(None, dpi=dpi, facecolor='white')
self.canvas = FigureCanvas(self, -1, self.figure)
self.axes = self.figure.add_axes([0, 0, 1, 1])
self.canvas.SetMinSize((30, 10))
self.SetBackgroundColour('white')
# Add the canvas to the sizer.
self.sizer = wx.BoxSizer(wx.VERTICAL)
self.sizer.Add(self.canvas, 1, wx.EXPAND)
self.SetSizer(self.sizer)
self.canvas.Bind(wx.EVT_SET_FOCUS, self.on_set_focus)
self.Bind(wx.EVT_SET_FOCUS, self.on_set_focus2)
self.canvas.Bind(wx.EVT_KEY_DOWN, self.on_key_down)
self.Bind(wx.EVT_KEY_DOWN, self.on_key_down)
self.canvas.Bind(wx.EVT_KEY_UP, self.on_key_up)
self.Bind(wx.EVT_KEY_UP, self.on_key_up)
self.Bind(wx.EVT_LEFT_DOWN, self.on_left_down)
self.canvas.Bind(wx.EVT_LEFT_DOWN, self.on_left_down)
def on_wx_xlick(self, event):
self.logger.debug("on_wx_xlick in plot_panel %s. event: %s", self.name,
event)
def on_set_focus(self, event):
self.logger.debug("on_set_focus in plot_panel %s. event: %s",
self.name, event)
self.logger.debug("Event should propagate: %s",
event.ShouldPropagate())
#event.ResumePropagation(1)
event.Skip()
def on_set_focus2(self, event):
self.logger.debug("on_set_focus2 in plot_panel %s. event: %s",
self.name, event)
def on_key_down(self, event):
self.logger.debug("on_key_down in plot_panel %s. event: %s", self.name,
event)
event.ResumePropagation(1)
event.Skip()
def on_key_up(self, event):
self.logger.debug("on_key_up in plot_panel %s. event: %s", self.name,
event)
event.ResumePropagation(1)
event.Skip()
def on_left_down(self, event):
self.logger.debug("on_left_down in plot_panel %s. event: %s",
self.name, event)
event.ResumePropagation(30)
event.Skip()
def set_color(self, rgbtuple=None):
''' Set figure and canvas colours to be the same.
'''
if rgbtuple is None:
rgbtuple = wx.SystemSettings.GetColour(wx.SYS_COLOUR_BTNFACE).Get()
clr = [c / 255. for c in rgbtuple]
self.figure.set_facecolor(clr)
self.figure.set_edgecolor(clr)
self.canvas.SetBackgroundColour(wx.Colour(*rgbtuple))
self.canvas.Refresh()
def draw(self):
''' Draw the canvas to make the changes visible.
'''
self.canvas.draw()
def update_display(self):
''' Update the display of the docking frame.
'''
assert False, 'The update_display method must be defined!'
class PlotPanel(wx.Panel):
"""
The PlotPanel
"""
def __init__(self,
parent,
name=None,
color=None,
dpi=None,
n_axes=1,
**kwargs):
# initialize Panel
if 'id' not in iter(kwargs.keys()):
kwargs['id'] = wx.ID_ANY
if 'style' not in iter(kwargs.keys()):
kwargs['style'] = wx.NO_FULL_REPAINT_ON_RESIZE
wx.Panel.__init__(self, parent, **kwargs)
self.SetMinSize((100, 40))
# The logging logger instance.
loggerName = __name__ + "." + self.__class__.__name__
self.logger = logging.getLogger(loggerName)
# The name of the plot panel.
self.name = name
# initialize matplotlib stuff
self.figure = mpl.figure.Figure(None, dpi=dpi, facecolor='white')
self.canvas = FigureCanvas(self, -1, self.figure)
# The axes.
self._axes = []
axes_height = 1 / n_axes
for k in range(n_axes):
self._axes.append(
self.figure.add_axes([0, k * axes_height, 1, axes_height]))
self.canvas.SetMinSize((30, 10))
self.SetBackgroundColour('white')
# The axes backgrounds for blit animation.
self.blit_backgrounds = []
# Add the canvas to the sizer.
self.sizer = wx.BoxSizer(wx.VERTICAL)
self.sizer.Add(self.canvas, 1, wx.EXPAND)
self.SetSizer(self.sizer)
self.canvas.Bind(wx.EVT_SET_FOCUS, self.on_set_focus)
self.Bind(wx.EVT_SET_FOCUS, self.on_set_focus2)
self.canvas.Bind(wx.EVT_KEY_DOWN, self.on_key_down)
self.Bind(wx.EVT_KEY_DOWN, self.on_key_down)
self.canvas.Bind(wx.EVT_KEY_UP, self.on_key_up)
self.Bind(wx.EVT_KEY_UP, self.on_key_up)
self.Bind(wx.EVT_LEFT_DOWN, self.on_left_down)
self.canvas.Bind(wx.EVT_LEFT_DOWN, self.on_left_down)
@property
def axes(self):
''' The axes of the panel.
If only one axis is present, return the axes, otherwise return a list of axes.
'''
if len(self._axes) == 1:
return self._axes[0]
else:
return self._axes
def on_wx_xlick(self, event):
self.logger.debug("on_wx_xlick in plot_panel %s. event: %s", self.name,
event)
def on_set_focus(self, event):
self.logger.debug("on_set_focus in plot_panel %s. event: %s",
self.name, event)
self.logger.debug("Event should propagate: %s",
event.ShouldPropagate())
#event.ResumePropagation(1)
event.Skip()
def on_set_focus2(self, event):
self.logger.debug("on_set_focus2 in plot_panel %s. event: %s",
self.name, event)
def on_key_down(self, event):
self.logger.debug("on_key_down in plot_panel %s. event: %s", self.name,
event)
event.ResumePropagation(1)
event.Skip()
def on_key_up(self, event):
self.logger.debug("on_key_up in plot_panel %s. event: %s", self.name,
event)
event.ResumePropagation(1)
event.Skip()
def on_left_down(self, event):
self.logger.debug("on_left_down in plot_panel %s. event: %s",
self.name, event)
event.ResumePropagation(30)
event.Skip()
def set_color(self, rgbtuple=None):
''' Set figure and canvas colours to be the same.
'''
if rgbtuple is None:
rgbtuple = wx.SystemSettings.GetColour(wx.SYS_COLOUR_BTNFACE).Get()
clr = [c / 255. for c in rgbtuple]
self.figure.set_facecolor(clr)
self.figure.set_edgecolor(clr)
self.canvas.SetBackgroundColour(wx.Colour(*rgbtuple))
self.canvas.Refresh()
def set_n_axes(self, n_axes):
''' Set the number of axes provided by the plot panel.
'''
# Delete the existing axes.
for cur_ax in self._axes:
self.figure.delaxes(cur_ax)
self._axes = []
# Create the new number of axes.
axes_height = old_div(1, n_axes)
for k in range(n_axes):
self._axes.append(
self.figure.add_axes([0, k * axes_height, 1, axes_height]))
def draw(self):
''' Draw the canvas to make the changes visible.
'''
self.canvas.draw()
def save_blit_background(self):
''' Save the axes background for animation.
'''
self.blit_backgrounds = []
for cur_axes in self._axes:
self.blit_backgrounds.append(
self.canvas.copy_from_bbox(cur_axes.bbox))
def restore_blit_background(self):
''' Restore the axes background for animation.
'''
for k, cur_bg in enumerate(self.blit_backgrounds):
self.canvas.restore_region(cur_bg, bbox=self._axes[k].bbox)
def draw_blit_artists(self, artists):
''' Draw the artist for animation.
'''
for cur_artist in artists:
for cur_line_artist in cur_artist.line_artist:
cur_line_artist.axes.draw_artist(cur_line_artist)
for cur_text_artist in cur_artist.text_artist:
cur_text_artist.axes.draw_artist(cur_text_artist)
def update_display(self):
''' Update the display of the docking frame.
'''
assert False, 'The update_display method must be defined!'
class MyFrame1(wx.Frame):
def __init__(self, parent):
global gSizer333, m_gauge1
wx.Frame.__init__(self,
parent,
id=wx.ID_ANY,
title='Convergence tests',
pos=wx.DefaultPosition,
size=wx.DisplaySize(),
style=wx.DEFAULT_FRAME_STYLE | wx.TAB_TRAVERSAL)
self.SetSizeHints(wx.DefaultSize, wx.DefaultSize)
gSizer1 = wx.FlexGridSizer(3, 1, 0, 0)
gSizer1.AddGrowableRow(1, 2)
gSizer1.AddGrowableCol(0)
gSizer1.SetFlexibleDirection(wx.BOTH)
gSizer1.SetNonFlexibleGrowMode(wx.FLEX_GROWMODE_SPECIFIED)
gSizer2 = wx.GridSizer(2, 2, 0, 0)
sbSizer1 = wx.StaticBoxSizer(
wx.StaticBox(self, wx.ID_ANY, u"Atomic info"), wx.VERTICAL)
gSizer3 = wx.GridSizer(2, 4, 0, 0)
self.m_staticText1 = wx.StaticText(sbSizer1.GetStaticBox(), wx.ID_ANY,
u"Element 1", wx.DefaultPosition,
wx.DefaultSize, 0)
self.m_staticText1.Wrap(-1)
gSizer3.Add(
self.m_staticText1, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
m_choice1Choices = [
str(reader[i][0]) + " " + str(str(reader[i][1])) + " " +
str(str(reader[i][2])) for i in range(len(reader))
]
self.m_choice1 = wx.Choice(sbSizer1.GetStaticBox(), wx.ID_ANY,
wx.DefaultPosition, wx.DefaultSize,
m_choice1Choices, 0)
self.m_choice1.SetSelection(0)
gSizer3.Add(
self.m_choice1, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_spinCtrl1 = wx.SpinCtrl(sbSizer1.GetStaticBox(), wx.ID_ANY,
u"0", wx.DefaultPosition,
wx.DefaultSize, wx.SP_ARROW_KEYS, 0, 10,
0)
gSizer3.Add(
self.m_spinCtrl1, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_textCtrl1 = wx.TextCtrl(sbSizer1.GetStaticBox(), wx.ID_ANY,
u"Positions atoms", wx.DefaultPosition,
wx.DefaultSize, wx.TE_MULTILINE)
gSizer3.Add(
self.m_textCtrl1, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
gSizer111 = wx.GridSizer(1, 2, 0, 0)
self.m_staticText3 = wx.StaticText(sbSizer1.GetStaticBox(), wx.ID_ANY,
u"Element 2", wx.DefaultPosition,
wx.DefaultSize, 0)
self.m_staticText3.Wrap(-1)
gSizer111.Add(
self.m_staticText3, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_checkBox1 = wx.CheckBox(sbSizer1.GetStaticBox(), wx.ID_ANY,
wx.EmptyString, wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer111.Add(
self.m_checkBox1, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
gSizer3.Add(gSizer111, 1, wx.EXPAND, 5)
m_choice2Choices = [
str(reader[i][0]) + " " + str(str(reader[i][1])) + " " +
str(str(reader[i][2])) for i in range(len(reader))
]
self.m_choice2 = wx.Choice(sbSizer1.GetStaticBox(), wx.ID_ANY,
wx.DefaultPosition, wx.DefaultSize,
m_choice2Choices, 0)
self.m_choice2.SetSelection(0)
gSizer3.Add(
self.m_choice2, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_spinCtrl2 = wx.SpinCtrl(sbSizer1.GetStaticBox(), wx.ID_ANY,
u"0", wx.DefaultPosition,
wx.DefaultSize, wx.SP_ARROW_KEYS, 0, 10,
0)
gSizer3.Add(
self.m_spinCtrl2, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_textCtrl2 = wx.TextCtrl(sbSizer1.GetStaticBox(), wx.ID_ANY,
u"Positions atoms", wx.DefaultPosition,
wx.DefaultSize, wx.TE_MULTILINE)
gSizer3.Add(
self.m_textCtrl2, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
sbSizer1.Add(
gSizer3, 1,
wx.ALL | wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 5)
gSizer2.Add(
sbSizer1, 1,
wx.ALL | wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 5)
sbSizer2 = wx.StaticBoxSizer(
wx.StaticBox(self, wx.ID_ANY, u"Crystal structure info"),
wx.VERTICAL)
gSizer13 = wx.GridSizer(1, 2, 0, 0)
self.m_grid1 = wx.grid.Grid(sbSizer2.GetStaticBox(), wx.ID_ANY,
wx.DefaultPosition, wx.DefaultSize, 0)
# Grid
self.m_grid1.CreateGrid(3, 3)
self.m_grid1.EnableEditing(True)
self.m_grid1.EnableGridLines(True)
self.m_grid1.EnableDragGridSize(False)
self.m_grid1.SetMargins(0, 0)
# Columns
self.m_grid1.EnableDragColMove(False)
self.m_grid1.EnableDragColSize(True)
self.m_grid1.SetColLabelSize(30)
self.m_grid1.SetColLabelValue(0, u"X")
self.m_grid1.SetColLabelValue(1, u"Y")
self.m_grid1.SetColLabelValue(2, u"Z")
self.m_grid1.SetColLabelAlignment(wx.ALIGN_CENTRE, wx.ALIGN_CENTRE)
# Rows
self.m_grid1.EnableDragRowSize(True)
self.m_grid1.SetRowLabelSize(80)
self.m_grid1.SetRowLabelValue(0, u"v1")
self.m_grid1.SetRowLabelValue(1, u"v2")
self.m_grid1.SetRowLabelValue(2, u"v3")
self.m_grid1.SetRowLabelAlignment(wx.ALIGN_CENTRE, wx.ALIGN_CENTRE)
# Label Appearance
# Cell Defaults
self.m_grid1.SetDefaultCellAlignment(wx.ALIGN_LEFT, wx.ALIGN_TOP)
gSizer13.Add(
self.m_grid1, 1, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
gSizer12 = wx.GridSizer(3, 1, 0, 0)
self.m_textCtrl5 = wx.TextCtrl(sbSizer2.GetStaticBox(), wx.ID_ANY,
u"a", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer12.Add(
self.m_textCtrl5, 0, wx.ALL | wx.ALIGN_CENTER_VERTICAL | wx.EXPAND
| wx.ALIGN_CENTER_HORIZONTAL, 5)
self.m_textCtrl6 = wx.TextCtrl(sbSizer2.GetStaticBox(), wx.ID_ANY,
u"b", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer12.Add(
self.m_textCtrl6, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_textCtrl7 = wx.TextCtrl(sbSizer2.GetStaticBox(), wx.ID_ANY,
u"c", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer12.Add(
self.m_textCtrl7, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
gSizer13.Add(gSizer12, 1, wx.EXPAND, 5)
sbSizer2.Add(
gSizer13, 1,
wx.ALL | wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 5)
gSizer2.Add(
sbSizer2, 1,
wx.ALL | wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 5)
sbSizer3 = wx.StaticBoxSizer(
wx.StaticBox(self, wx.ID_ANY, u"Convergence parameters"),
wx.VERTICAL)
gSizer6 = wx.GridSizer(2, 1, 0, 0)
gSizer10 = wx.GridSizer(1, 4, 0, 0)
m_choice3Choices = [u"ecut (eV)", u"kgrid"]
self.m_choice3 = wx.Choice(sbSizer3.GetStaticBox(), wx.ID_ANY,
wx.DefaultPosition, wx.DefaultSize,
m_choice3Choices, 0)
self.m_choice3.SetSelection(0)
gSizer10.Add(
self.m_choice3, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_textCtrl14 = wx.TextCtrl(sbSizer3.GetStaticBox(), wx.ID_ANY,
u"Initial Value", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer10.Add(
self.m_textCtrl14, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_textCtrl15 = wx.TextCtrl(sbSizer3.GetStaticBox(), wx.ID_ANY,
u"Final Value", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer10.Add(
self.m_textCtrl15, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_textCtrl16 = wx.TextCtrl(sbSizer3.GetStaticBox(), wx.ID_ANY,
u"Step", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer10.Add(
self.m_textCtrl16, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
gSizer6.Add(gSizer10, 1, wx.EXPAND, 5)
gSizer11 = wx.GridSizer(1, 2, 0, 0)
self.m_textCtrl17 = wx.TextCtrl(sbSizer3.GetStaticBox(), wx.ID_ANY,
u"Delta E precision (eV)",
wx.DefaultPosition, wx.DefaultSize, 0)
gSizer11.Add(
self.m_textCtrl17, 0, wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND | wx.ALL, 5)
gSizer6.Add(gSizer11, 1, wx.EXPAND, 5)
sbSizer3.Add(
gSizer6, 1,
wx.ALL | wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 5)
gSizer2.Add(
sbSizer3, 1,
wx.ALL | wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 5)
sbSizer4 = wx.StaticBoxSizer(
wx.StaticBox(self, wx.ID_ANY, u"Other input parameters"),
wx.VERTICAL)
gSizer8 = wx.GridSizer(2, 3, 0, 0)
self.m_textCtrl18 = wx.TextCtrl(sbSizer4.GetStaticBox(), wx.ID_ANY,
u"ecut (eV)", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer8.Add(
self.m_textCtrl18, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_textCtrl19 = wx.TextCtrl(sbSizer4.GetStaticBox(), wx.ID_ANY,
u"kgrid", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer8.Add(
self.m_textCtrl19, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_textCtrl20 = wx.TextCtrl(sbSizer4.GetStaticBox(), wx.ID_ANY,
u"tsmear (eV)", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer8.Add(
self.m_textCtrl20, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.m_button1 = wx.Button(sbSizer4.GetStaticBox(), wx.ID_ANY,
u"Calculate", wx.DefaultPosition,
wx.DefaultSize, 0)
gSizer8.Add(
self.m_button1, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
sbSizer4.Add(
gSizer8, 1,
wx.ALL | wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 5)
gSizer2.Add(
sbSizer4, 1,
wx.ALL | wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 5)
gSizer1.Add(
gSizer2, 1,
wx.ALL | wx.ALIGN_CENTER_HORIZONTAL | wx.ALIGN_CENTER_VERTICAL, 5)
gSizer333 = wx.GridSizer(1, 1, 0, 0)
self.m_panel1 = wx.Panel(self, wx.ID_ANY, wx.DefaultPosition,
wx.DefaultSize, wx.TAB_TRAVERSAL)
gSizer333.Add(self.m_panel1, 1, wx.EXPAND | wx.ALL, 5)
gSizer1.Add(
gSizer333, 1, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
gSizer113 = wx.GridSizer(1, 1, 0, 0)
m_gauge1 = wx.Gauge(self, wx.ID_ANY, 100, wx.DefaultPosition,
wx.DefaultSize, wx.GA_HORIZONTAL)
m_gauge1.SetValue(0)
gSizer113.Add(
m_gauge1, 0, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
gSizer1.Add(
gSizer113, 1, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
self.SetSizer(gSizer1)
self.Layout()
self.Centre(wx.BOTH)
self.m_choice2.Disable()
self.m_spinCtrl2.Disable()
self.m_textCtrl2.Disable()
self.m_textCtrl18.Disable()
global yes_2, conv_quant #,element_1,no_atoms_1,positions_atoms_1,v1,v2,v3,a,b,c,init_value, final_value, step_value, delta_E_value,kgrid_value,tsmear_value
yes_2 = False
conv_quant = 0
#Default Values
#element_1='Si'
#no_atoms_1=2
#positions_atoms_1=['0 0 0 \n 0.25 0.25 0.25']
#v1=[0.5,0.5,0.0]
#v2=[0.0,0.5,0.5]
#v3=[0.5,0.0,0.5]
#a,b,c=5.431,5.431,5.431
#init_value, final_value, step_value=200,350,10
#delta_E_value=1e-3
#kgrid_value,tsmear_value=18,0.2
# Connect Events
self.m_choice1.Bind(wx.EVT_CHOICE, self.element_1_choice)
self.m_spinCtrl1.Bind(wx.EVT_SPINCTRL, self.atoms_1)
self.m_spinCtrl1.Bind(wx.EVT_TEXT, self.atoms_1_txt)
self.m_textCtrl1.Bind(wx.EVT_TEXT, self.positions_1)
self.m_checkBox1.Bind(wx.EVT_CHECKBOX, self.check_2)
self.m_choice2.Bind(wx.EVT_CHOICE, self.element_2_choice)
self.m_spinCtrl2.Bind(wx.EVT_SPINCTRL, self.atoms_2)
self.m_spinCtrl2.Bind(wx.EVT_TEXT, self.atoms_2_txt)
self.m_textCtrl2.Bind(wx.EVT_TEXT, self.positions_2)
self.m_grid1.Bind(wx.grid.EVT_GRID_CELL_CHANGED, self.grid_prim)
self.m_textCtrl5.Bind(wx.EVT_TEXT, self.a_param)
self.m_textCtrl6.Bind(wx.EVT_TEXT, self.b_param)
self.m_textCtrl7.Bind(wx.EVT_TEXT, self.c_param)
self.m_choice3.Bind(wx.EVT_CHOICE, self.conv_param)
self.m_textCtrl14.Bind(wx.EVT_TEXT, self.init)
self.m_textCtrl15.Bind(wx.EVT_TEXT, self.final)
self.m_textCtrl16.Bind(wx.EVT_TEXT, self.step)
self.m_textCtrl17.Bind(wx.EVT_TEXT, self.delta_E)
self.m_textCtrl18.Bind(wx.EVT_TEXT, self.ecut)
self.m_textCtrl19.Bind(wx.EVT_TEXT, self.kgrid)
self.m_textCtrl20.Bind(wx.EVT_TEXT, self.tsmear)
self.m_button1.Bind(wx.EVT_BUTTON, self.Calculate_button)
def __del__(self):
pass
# Virtual event handlers, overide them in your derived class
def element_1_choice(self, event):
global element_1
element_1 = str((reader[self.m_choice1.GetSelection()])[1])
def atoms_1(self, event):
global no_atoms_1
no_atoms_1 = (self.m_spinCtrl1.GetValue())
def atoms_1_txt(self, event):
global no_atoms_1
no_atoms_1 = (self.m_spinCtrl1.GetValue())
def positions_1(self, event):
global positions_atoms_1
positions_atoms_1 = self.m_textCtrl1.GetValue()
def check_2(self, event):
global yes_2
yes_2 = self.m_checkBox1.GetValue()
if yes_2 == True:
self.m_choice2.Enable()
self.m_spinCtrl2.Enable()
self.m_textCtrl2.Enable()
elif yes_2 == False:
self.m_choice2.Disable()
self.m_spinCtrl2.Disable()
self.m_textCtrl2.Disable()
def element_2_choice(self, event):
global element_2
element_2 = str((reader[self.m_choice2.GetSelection()])[1])
def atoms_2(self, event):
global no_atoms_2
no_atoms_2 = (self.m_spinCtrl2.GetValue())
def atoms_2_txt(self, event):
global no_atoms_2
no_atoms_2 = (self.m_spinCtrl2.GetValue())
def positions_2(self, event):
global positions_atoms_2
positions_atoms_2 = self.m_textCtrl2.GetValue()
def grid_prim(self, event):
global v1, v2, v3
v1 = [(self.m_grid1.GetCellValue(0, n)) for n in range(3)]
v2 = [(self.m_grid1.GetCellValue(1, n)) for n in range(3)]
v3 = [(self.m_grid1.GetCellValue(2, n)) for n in range(3)]
def a_param(self, event):
global a
a = (self.m_textCtrl5.GetValue())
def b_param(self, event):
global b
b = (self.m_textCtrl6.GetValue())
def c_param(self, event):
global c
c = (self.m_textCtrl7.GetValue())
def conv_param(self, event):
global conv_quant
conv_quant = self.m_choice3.GetSelection()
if conv_quant == 0:
self.m_textCtrl19.Enable()
self.m_textCtrl18.Disable()
elif conv_quant == 1:
self.m_textCtrl19.Disable()
self.m_textCtrl18.Enable()
def init(self, event):
global init_value
init_value = (self.m_textCtrl14.GetValue())
def final(self, event):
global final_value
final_value = (self.m_textCtrl15.GetValue())
def step(self, event):
global step_value
step_value = (self.m_textCtrl16.GetValue())
def delta_E(self, event):
global delta_E_value
delta_E_value = (self.m_textCtrl17.GetValue())
def ecut(self, event):
global ecut_value
ecut_value = (self.m_textCtrl18.GetValue())
def kgrid(self, event):
global kgrid_value
kgrid_value = (self.m_textCtrl19.GetValue())
def tsmear(self, event):
global tsmear_value
tsmear_value = (self.m_textCtrl20.GetValue())
def Calculate_button(self, event):
global figure, yes_2, conv_quant, element_1, no_atoms_1, positions_atoms_1, v1, v2, v3, a, b, c, init_value, final_value, step_value, delta_E_value, kgrid_value, tsmear_value, looper, conv_param, m, ecut_value
latt_param = [float(a), float(b), float(c)]
lattice_vectors = [[float(v1[i]) for i in range(3)],
[float(v2[i]) for i in range(3)],
[float(v3[i]) for i in range(3)]]
commands.getoutput('cd working; rm *') #start from scratch every time
species = []
no_species = []
species.append(element_1)
no_species.append(int(no_atoms_1))
position_atoms_PUC = positions_atoms_1
Material = element_1 + str(no_atoms_1)
if yes_2 == True:
species.append(element_2)
no_species.append(int(no_atoms_2))
position_atoms_PUC = position_atoms_PUC + '\n' + positions_atoms_2
Material = Material + (element_2 + str(no_atoms_2))
range_param = list(
arange(float(init_value),
float(final_value) + float(step_value), float(step_value)))
for i in range(len(species)):
commands.getoutput('cat Potentials/POTCAR_' + species[i] +
' >> working/POTCAR')
conv_selection = conv_quant + 1
commands.getoutput('mkdir GS_Plots/' + Material)
commands.getoutput('cd GS_Plots/' + Material + '; rm -r conv_test')
commands.getoutput('cd GS_Plots/' + Material + '; mkdir conv_test')
def looper():
global conv_param, m, ecut_value, kgrid_value, tsmear_value
m = 0
for conv_param in range_param:
if conv_selection == 1:
ecut = float(conv_param)
kgrid = float(kgrid_value)
tsmear = float(tsmear_value)
print 'Processing STEP ' + str(m + 1) + ' of ' + str(
len(range_param)) + ': ecut = ' + str(
ecut) + ' eV..........'
elif conv_selection == 2:
kgrid = float(conv_param)
tsmear = float(tsmear_value)
ecut = float(ecut_value)
print 'Processing STEP ' + str(m + 1) + ' of ' + str(
len(range_param)) + ': kgrid = ' + str(
int(kgrid)) + 'X' + str(int(kgrid)) + 'X' + str(
int(kgrid)) + '..........'
incar_generator(ecut, tsmear)
kpoints_generator(kgrid)
poscar_generator(latt_param[0], latt_param[1], latt_param[2],
lattice_vectors, no_species,
position_atoms_PUC)
commands.getoutput('cd working; mpirun -np ' +
str(multiprocessing.cpu_count() - 2) +
' vasp') #run vasp
commands.getoutput('cd working; mv OSZICAR ../GS_Plots/' +
Material + '/conv_test/OSZICAR_' +
str(conv_param)) #cut output file
commands.getoutput('cd working; mv OUTCAR ../GS_Plots/' +
Material + '/conv_test/OUTCAR_' +
str(conv_param)) #cut output file
commands.getoutput(
'cd working; find . ! -name "POTCAR" -type f -exec rm -f {} +'
) #start from scratch every time
if m >= 1:
param_lower_bound, delta_etot = plot_conv(
conv_selection, Material, float(delta_E_value)
) #extract energy data from output file and write it to file for plotting
gSizer333.Clear()
self.figure = figure()
self.axes = self.figure.add_subplot(111)
if conv_selection == 1:
self.axes.set_xlabel('ecut (eV)')
elif conv_selection == 2:
self.axes.set_xlabel('kgrid')
self.axes.set_ylabel(r'$\Delta$' + 'E (eV)')
self.axes.semilogy(param_lower_bound, delta_etot)
self.axes.scatter(param_lower_bound, delta_etot)
xlimits = list(
linspace(self.axes.get_xlim()[0],
self.axes.get_xlim()[1], 100))
self.axes.plot(xlimits,
[float(delta_E_value)] * len(xlimits),
'k-',
label='target')
self.axes.legend()
self.canvas = FigureCanvas(self, -1, self.figure)
self.canvas.draw()
self.canvas.Refresh()
gSizer333.Add(
self.canvas, 1, wx.ALL | wx.ALIGN_CENTER_HORIZONTAL
| wx.ALIGN_CENTER_VERTICAL | wx.EXPAND, 5)
w, h = self.GetClientSize()
if m % 2 == 0:
self.SetSize((w, h + 1))
else:
self.SetSize((w, h - 1))
time.sleep(0.5)
close(self.figure)
m = m + 1
m_gauge1.SetValue(m / len(range_param) * 100)
if m == len(range_param):
print 'JOB FINISHED :)'
th = threading.Thread(target=looper, args=())
th.daemon = True
th.start()
