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input_panel.py
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input_panel.py
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"""
@author: yinglei
"""
import wx
import json
import time
import bidict
import numpy as np
import os
import subprocess
try:
from utils.msr import Wulff
from utils.kmc_oi import writeKmcInp
except:
pass
try:
import views.onoffbutton as oob
from views.validator import CharValidator
from views.particle import NanoParticle
from views.dataclass import Specie, Product, Event
except:
import onoffbutton as oob
from validator import CharValidator
from particle import NanoParticle
from dataclass import Specie, Product, Event
BG_COLOR = 'white'
POP_BG_COLOR = '#FFFAEF'
WARNING_COLOR = '#D6B4FD'
FIX_COLOR = '#B0C4DE'
def GET_FONT():
FONT = wx.Font(
12, wx.FONTFAMILY_DEFAULT,
wx.FONTSTYLE_NORMAL,
wx.FONTWEIGHT_NORMAL,
False, 'Calibri')
return FONT
def GET_INFO_BMP():
# INFO_BMP = wx.ArtProvider.GetBitmap(wx.ART_INFORMATION, wx.ART_OTHER, (16, 16))
# INFO_IMG = wx.Image("assets/blue_info.png", wx.BITMAP_TYPE_PNG)
# INFO_IMG.Rescale(16, 16)
INFO_BMP = wx.Bitmap("assets/blue_info.png", wx.BITMAP_TYPE_PNG)
return INFO_BMP
class InputPanel(wx.ScrolledWindow):
def __init__(self, parent, topWin, log=None):
wx.ScrolledWindow.__init__(self, parent)
self.topWin = topWin
self.log = log
self.infoBar = wx.InfoBar(self)
self.Box = wx.BoxSizer(wx.VERTICAL)
self.SetSizer(self.Box)
self.Box.Add(self.infoBar, 0, wx.EXPAND, 5)
self.digitValidator = CharValidator('NUM_ONLY', log=self.log)
self.posDigitValidator = CharValidator('POS_NUM_ONLY', log=self.log)
self.particle = None
self.entries = {}
self.values = {}
self.__InitCommon()
self.__InitOnoff()
self.__InitMSR()
self.__InitKMC()
def __InitCommon(self):
# dict-key, unit, type, combolist
items = [("Element", '', 'Entry', ''),
("Lattice constant", ' (\u00C5)', 'Entry', 'POS_NUM_ONLY'),
("Crystal structure", '', 'Combobox', ('FCC', 'BCC')),
("Pressure", ' (Pa)', 'Entry', 'POS_NUM_ONLY'),
("Temperature", ' (K)', 'Entry', 'POS_NUM_ONLY'),]
gridSz = wx.FlexGridSizer(3, 6, 8, 16)
for (label, unit, widget_type, dlc) in items:
gridSz.Add(wx.StaticText(self, label=label+unit),
0, wx.ALIGN_CENTER)
if widget_type == 'Entry':
wgt = wx.TextCtrl(self, -1, size=(120, -1), style=wx.TE_CENTRE)
if label != 'Element':
wgt.SetValidator(self.posDigitValidator)
elif widget_type == 'Combobox':
wgt = wx.ComboBox(self, -1, choices=dlc, value=dlc[0],
size=(120, -1), style=wx.CB_READONLY|wx.TE_CENTER)
gridSz.Add(wgt, 0, wx.ALIGN_CENTER)
self.entries[label] = wgt
self.Box.AddSpacer(8)
self.Box.Add(gridSz, 0, wx.EXPAND, 5)
def __InitOnoff(self):
font = GET_FONT()
boxh = wx.BoxSizer(wx.HORIZONTAL)
self.msrOnoff = oob.OnOffButton(self, -1, "Enabling MSR",
initial = 1,
name="msrOnoff")
self.msrOnoff.SetBackgroundColour(BG_COLOR)
self.msrOnoff.SetFont(font)
self.kmcOnoff = oob.OnOffButton(self, -1, "Enabling KMC",
initial = 1,
name="kmcOnoff")
self.kmcOnoff.SetBackgroundColour(BG_COLOR)
self.kmcOnoff.SetFont(font)
self.msrRunBtn = wx.Button(self, -1, "Run MSR")
self.msrRunBtn.Bind(wx.EVT_BUTTON, self.OnRunMSR)
self.kmcRunBtn = wx.Button(self, -1, "Run KMC")
self.kmcRunBtn.Bind(wx.EVT_BUTTON, self.OnRunKMC)
boxh.Add(self.msrOnoff, 0, wx.ALL, 8)
boxh.Add(self.msrRunBtn, 0, wx.ALL, 8)
boxh.AddSpacer(40)
boxh.Add(self.kmcOnoff, 0, wx.ALL, 8)
boxh.Add(self.kmcRunBtn, 0, wx.ALL, 8)
self.Bind(oob.EVT_ON, self.__SwOn)
self.Bind(oob.EVT_OFF, self.__SwOff)
self.Bind(wx.EVT_COLLAPSIBLEPANE_CHANGED, self.__SwColl)
self.entries['flag_MSR'] = self.msrOnoff
self.entries['flag_KMC'] = self.kmcOnoff
self.Box.Add(boxh, 0, wx.ALL|wx.EXPAND)
self.kmcOnoff.SetValue(0)
self.kmcRunBtn.Disable()
def __InitMSR(self):
self.msrPane = MsrPanel(self)
self.msrPane.Collapse(False)
self.Box.Add(self.msrPane, 0, wx.ALL|wx.EXPAND)
def __InitKMC(self):
self.kmcPane = KmcPanel(self)
#self.kmcPane.Collapse(False)
self.Box.Add(self.kmcPane, 0, wx.ALL|wx.EXPAND)
def __SwOn(self, event):
obj = event.GetEventObject()
if obj.Name == 'msrOnoff':
if self.msrPane.IsCollapsed:
self.msrPane.Collapse(False)
self.OnInnerSizeChanged()
self.msrRunBtn.Enable()
elif obj.Name == 'kmcOnoff':
if self.kmcPane.IsCollapsed:
self.kmcPane.Collapse(False)
self.OnInnerSizeChanged()
self.kmcRunBtn.Enable()
event.Skip()
def __SwOff(self, event):
obj = event.GetEventObject()
if obj.Name == 'msrOnoff':
if self.kmcPane.msrFlag:
wx.Bell()
obj.SetValue(1)
self.log.WriteText("Cannot disable MSR Module now: \
Occupied by the kmc module to generate initial structure")
else:
if self.msrPane.IsExpanded:
self.msrPane.Collapse(True)
self.Layout()
self.msrRunBtn.Disable()
elif obj.Name == 'kmcOnoff':
if self.kmcPane.IsExpanded:
self.kmcPane.Collapse(True)
self.Layout()
self.kmcRunBtn.Disable()
event.Skip()
def __SwColl(self, event):
""" obj = event.GetEventObject()
if obj.Name == 'msr':
self.msrOnoff.SetValue(self.msrPane.IsExpanded())
elif obj.Name == 'kmc':
self.kmcOnoff.SetValue(self.kmcPane.IsExpanded()) """
# print(event.GetEventObject().Name)
self.OnInnerSizeChanged()
def __getwildcard(self):
return ("JSON files (*.json)|*.json|"
"Text files (*.txt)|*.txt|"
"All files (*.*)|*.*")
def __save(self):
for key, widget in self.entries.items():
self.values[key] = widget.GetValue()
if self.values['flag_MSR']:
self.values['MSR'] = self.msrPane.OnSave()
if self.values['flag_KMC']:
self.values['KMC'] = self.kmcPane.OnSave()
def OnSave(self):
self.__save()
dlg = wx.FileDialog(self, message="Save file as",
wildcard=self.__getwildcard(),
style=wx.FD_SAVE | wx.FD_OVERWRITE_PROMPT)
if dlg.ShowModal() == wx.ID_OK:
path = dlg.GetPath()
with open(path, 'w') as f:
json.dump(self.values, f, indent=2)
self.log.WriteText(f"Inputs are saved as {path}")
dlg.Destroy()
def OnLoad(self):
dlg = wx.FileDialog(self, message="Choose a file",
wildcard=self.__getwildcard(),
style=wx.FD_OPEN | wx.FD_PREVIEW |
wx.FD_CHANGE_DIR | wx.FD_FILE_MUST_EXIST)
if dlg.ShowModal() == wx.ID_OK:
self.log.WriteText(f"Loading")
path = dlg.GetPath()
with open(path, 'r') as f:
values = json.load(f)
for key, widget in self.entries.items():
if (values.get(key) != None):
widget.SetValue(values[key])
# self.Layout()
if values.get('flag_MSR') and values.get('MSR'):
self.msrPane.Collapse(False)
self.msrRunBtn.Enable()
self.msrPane.onLoad(values['MSR'])
self.log.WriteText(f"MSR Loaded")
else:
self.msrPane.Collapse(True)
self.msrRunBtn.Disable()
if values.get('flag_KMC') and values.get('KMC'):
self.kmcPane.Collapse(False)
self.kmcRunBtn.Enable()
self.kmcPane.OnLoad(values['KMC'])
self.log.WriteText(f"KMC Loaded")
else:
self.kmcPane.Collapse(True)
self.kmcRunBtn.Disable()
self.OnInnerSizeChanged()
self.log.WriteText(f"Inputs are loaded from {path}")
dlg.Destroy()
def OnClear(self):
pass
def OnRunMSR(self, event=None):
if not self.msrOnoff.GetValue():
return
sj_start = time.time()
self.__save()
wulff = Wulff()
flag, message = wulff.get_para(self.values)
if flag:
wulff.gen_coverage()
flag, message = wulff.geometry()
if flag:
self.log.WriteText(wulff.record_df)
sj_elapsed = round(time.time() - sj_start, 4)
NP = NanoParticle(wulff.eles, wulff.positions, wulff.siteTypes)
self.particle = NP
q = 'MSR Job Completed. Total Cost About: ' + str(sj_elapsed) + ' Seconds\n'
self.log.WriteText(q)
self.topWin.VisualPanel.ChangeSelection(0)
self.topWin.glPanel.DrawMSR(NP)
else:
dlg = wx.MessageDialog(self, message,
"Error when Running MSR",
style=wx.OK|wx.ICON_ERROR)
dlg.ShowModal()
dlg.Destroy()
return False
else:
dlg = wx.MessageDialog(self, message,
"Error when loading MSR inputs",
style=wx.OK|wx.ICON_ERROR)
dlg.ShowModal()
dlg.Destroy()
return False
return True
def OnRunKMC(self, event=None):
if not self.kmcOnoff.GetValue():
return
sj_start = time.time()
if self.kmcPane.msrFlag:
if not self.OnRunMSR(): return
else:
try:
with open(self.kmcPane.iniFilePath, "r") as f:
with open('data/INPUT/ini.xyz', 'w') as kmc_ini:
kmc_ini.write(f.read())
self.__save()
self.particle = None
except FileNotFoundError:
wx.Bell()
self.log.WriteText("KMC Error: failed when loading initial strucutre file")
self.log.WriteText("KMC Job Initiating...")
if writeKmcInp(self.values):
self.log.WriteText("KMC Job Started...")
pwd0 = os.getcwd()
os.chdir(os.path.join(pwd0, 'data'))
out = subprocess.Popen("main.exe", shell=True, stdout=subprocess.PIPE)
stdout, stderr = out.communicate()
if not stderr:
self.log.Write(stdout)
sj_elapsed = round(time.time() - sj_start, 4)
self.log.WriteText('KMC Job Completed. Total Cost About: ' + str(sj_elapsed) + ' Seconds')
self.topWin.VisualPanel.ChangeSelection(1)
try:
DfTOF_site = self.topWin.pltPanle.post_kmc(self.kmcPane.products)
except:
self.log.WriteText('KMC postprocessing failed: Please check the inputs of kmc')
os.chdir(pwd0)
return
if self.particle != None:
new_NP = self.particle
else:
ele = self.values['Element']
new_NP = NanoParticle(ele, DfTOF_site[['x', 'y', 'z']], covTypes=DfTOF_site[['cov']])
new_NP.addColorGCN(DfTOF_site[['gcn']])
for pro in self.kmcPane.products:
key = pro.name
new_NP.addColorTOF(key, DfTOF_site[[key]])
self.topWin.glPanel.DrawKMC(new_NP)
else:
self.log.WriteText('KMC Failed: Error when running.')
os.chdir(pwd0)
else:
self.log.WriteText("KMC Failed: Error when loading inputs")
def OnInnerSizeChanged(self):
w,h = self.Box.GetMinSize()
self.SetVirtualSize((w,h))
self.Layout()
class MsrPanel(wx.CollapsiblePane):
def __init__(self, parent : InputPanel):
wx.CollapsiblePane.__init__(self, parent, label='MSR', name='msr')
self.digitValidator = parent.digitValidator
self.posDigitValidator = parent.posDigitValidator
self.win = self.GetPane()
self.Box = wx.BoxSizer(wx.VERTICAL)
self.win.SetSizer(self.Box)
self.parent = parent
self.nGas = 3
self.nFaces = 0
self.initFace = 3
self.faceRows = np.array([])
# self.win.SetBackgroundColour('#f0f0f0')
self.entries = {}
self.values = {}
self.__initrBox()
self.Box.AddSpacer(8)
self.__initGasesBox()
self.Box.AddSpacer(8)
self.__initFacesBox()
def __initrBox(self):
box = wx.BoxSizer(wx.HORIZONTAL)
wgt = wx.TextCtrl(self.win, -1, size=(120, -1), style=wx.TE_CENTER)
wgt.SetValidator(self.posDigitValidator)
self.entries["Radius"] = wgt
box.Add(wx.StaticText(self.win, -1, "Radius (\u00C5)"), 0, wx.ALIGN_CENTER|wx.ALL, 8)
box.AddSpacer(8)
box.Add(wgt, 0, wx.ALIGN_CENTER|wx.ALL, 8)
self.Box.Add(box)
def __initGasesBox(self):
gasBox = wx.StaticBox(self.win, -1, 'Gases Info')
gasSizer = wx.StaticBoxSizer(gasBox, wx.VERTICAL)
self.Box.Add(gasSizer, 0, wx.EXPAND|wx.ALL)
gasGridS = wx.FlexGridSizer(4, 5, 8, 16)
gasSizer.Add(gasGridS, 0, wx.EXPAND|wx.ALL)
gasGridS.Add(wx.StaticText(self.win, label=''))
gasGridS.Add(wx.StaticText(self.win, label='Name'), 0, wx.ALIGN_CENTER_HORIZONTAL)
gasGridS.Add(wx.StaticText(self.win, label='Pressure Fraction (%)'), 0, wx.ALIGN_CENTER_HORIZONTAL)
gasGridS.Add(wx.StaticText(self.win, label='Standard Entropy (eV/K)'), 0, wx.ALIGN_CENTER_HORIZONTAL)
gasGridS.Add(wx.StaticText(self.win, label='Adsorption type'), 0, wx.ALIGN_CENTER_HORIZONTAL)
for i in range(1, self.nGas+1):
gasGridS.Add(wx.StaticText(self.win, label=f" Gas{i} "),
0, wx.ALIGN_CENTER_HORIZONTAL)
for param in ['name', 'pp', 'S']:
ety = wx.TextCtrl(self.win, -1, size=(120, -1), style=wx.TE_CENTRE)
self.entries[f"Gas{i}_{param}"] = ety
gasGridS.Add(ety, 0, wx.EXPAND)
if param != 'name':
ety.SetValidator(self.posDigitValidator)
styles = ['Associative', 'Dissociative']
combo = wx.ComboBox(self.win, -1, choices=styles, value=styles[0],
size=(120, -1), style=wx.CB_READONLY)
self.entries[f"Gas{i}_type"] = combo
gasGridS.Add(combo, 0, wx.EXPAND)
gasSizer.AddSpacer(4)
def __initFacesBox(self):
faceBox = wx.StaticBox(self.win, -1, 'Faces Info')
faceSizer = wx.StaticBoxSizer(faceBox, wx.VERTICAL)
self.Box.Add(faceSizer, 0, wx.EXPAND|wx.ALL)
buttonSz = wx.BoxSizer(wx.HORIZONTAL)
self.faceLabel = wx.StaticText(self.win, label=f"{self.nFaces}")
addBtn = wx.Button(self.win, -1, 'Add')
self.Bind(wx.EVT_BUTTON, self.__add, addBtn)
delBtn = wx.Button(self.win, -1, 'Delete')
self.Bind(wx.EVT_BUTTON, self.__del, delBtn)
buttonSz.Add(wx.StaticText(self.win, label='Number of faces: '), 0, wx.ALIGN_CENTER|wx.ALL)
buttonSz.Add(self.faceLabel, 0, wx.ALIGN_CENTER|wx.ALL)
buttonSz.AddSpacer(16)
buttonSz.Add(addBtn, 0, wx.ALIGN_CENTER|wx.ALL)
buttonSz.AddSpacer(16)
buttonSz.Add(delBtn, 0, wx.ALIGN_CENTER|wx.ALL)
faceSizer.Add(buttonSz, 0, wx.EXPAND|wx.ALL, 4)
self.gridSz = wx.GridBagSizer(vgap=8, hgap=16)
self.gridSz.Add(wx.StaticText(self.win, label='index'),
pos=(0, 0), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
self.gridSz.Add(wx.StaticText(self.win, label='Surface energy (eV/\u00C5²)'),
pos=(0, 1), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
self.gridSz.Add(wx.StaticText(self.win, label='E_ads (eV)'),
pos=(0, 2), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
self.gridSz.Add(wx.StaticText(self.win, label='S_ads (eV/K)'),
pos=(0, 3), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
self.gridSz.Add(wx.StaticText(self.win, label='Lateral interaction (eV)'),
pos=(0, 4), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
faceSizer.Add(self.gridSz, 0, wx.EXPAND|wx.ALL, 8)
self.setFaces(self.initFace)
def setFaces(self, nFaces: int):
if nFaces < 1:
return
while(self.nFaces != nFaces):
if (self.nFaces > nFaces):
self.__delFace()
else:
self.__addFace()
self.faceLabel.SetLabel(f"{self.nFaces}")
for i in range(nFaces):
if self.values.get(f"Face{i+1}"):
subvalues = self.values[f"Face{i+1}"]
self.faceRows[i].setValues(subvalues)
def __addFace(self):
self.nFaces += 1
row = FaceRow(self, self.gridSz, self.nFaces)
self.faceRows = np.append(self.faceRows, row)
def __add(self, event):
self.__addFace()
self.faceLabel.SetLabel(f"{self.nFaces}")
self.parent.OnInnerSizeChanged()
def __delFace(self):
if self.nFaces > 1:
row, self.faceRows = self.faceRows[-1], self.faceRows[:-1]
row.delete()
self.nFaces -= 1
return True
return False
def __del(self, event):
if self.__delFace():
self.faceLabel.SetLabel(f"{self.nFaces}")
self.parent.OnInnerSizeChanged()
def OnSave(self):
self.values = {}
for key, widget in self.entries.items():
self.values[key] = widget.GetValue()
self.values['nFaces'] = self.nFaces
for i, row in enumerate(self.faceRows):
self.values[f"Face{i+1}"] = row.getValues()
return self.values
def onLoad(self, values : dict):
self.values = values
for key, widget in self.entries.items():
widget.SetValue(self.values.get(key, ''))
if self.values.get('nFaces'):
self.setFaces(nFaces=self.values['nFaces'])
self.parent.OnInnerSizeChanged()
class FaceRow:
def __init__(self, parent : MsrPanel, sizer : wx.GridBagSizer, idx : int):
self.sizer = sizer
self.idx = idx
self.entries = []
self.subentries = dict.fromkeys(["index", "gamma", "E_ads", "S_ads", "w"])
self.subvalues = dict.fromkeys(["index", "gamma", "E_ads", "S_ads", "w"])
self.parent = parent
master = parent.win
indexCtrl = wx.TextCtrl(master, -1, size=(120, -1), style=wx.TE_CENTRE, name='index')
indexCtrl.SetValidator(parent.digitValidator)
self.sizer.Add(indexCtrl, pos=(idx, 0), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
self.subentries['index'] = indexCtrl
gammaCtrl = wx.TextCtrl(master, -1, size=(120, -1), style=wx.TE_CENTRE, name='index')
gammaCtrl.SetValidator(parent.posDigitValidator)
self.sizer.Add(gammaCtrl, pos=(idx, 1), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
self.subentries['gamma'] = gammaCtrl
EadsBtn = wx.Button(master, -1, "Set", size=(120, -1))
self.EadsWin = popupAdsInFace(parent)
self.sizer.Add(EadsBtn, pos=(idx, 2), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
self.subentries['E_ads'] = self.EadsWin.entries
EadsBtn.Bind(wx.EVT_BUTTON, lambda event: self.__onShowPopup(event, self.EadsWin))
self.entries.append(EadsBtn)
SadsBtn = wx.Button(master, -1, "Set", size=(120, -1))
self.SadsWin = popupAdsInFace(parent)
self.sizer.Add(SadsBtn, pos=(idx, 3), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
self.subentries['S_ads'] = self.SadsWin.entries
SadsBtn.Bind(wx.EVT_BUTTON, lambda event: self.__onShowPopup(event, self.SadsWin))
self.entries.append(SadsBtn)
LIBtn = wx.Button(master, -1, "Set", size=(120, -1))
self.LIWin = popupLiInFace(parent)
self.sizer.Add(LIBtn, pos=(idx, 4), flag=wx.ALIGN_CENTER_HORIZONTAL|wx.ALL)
self.subentries['S_ads'] = self.LIWin.entries
LIBtn.Bind(wx.EVT_BUTTON, lambda event: self.__onShowPopup(event, self.LIWin))
self.entries.append(LIBtn)
def __onShowPopup(self, event, win):
btn = event.GetEventObject()
pos = btn.ClientToScreen( (0,0) )
sz = btn.GetSize()
win.Position(pos, (0, sz[1]))
win.Popup(focus=win)
def setValues(self, subvalues : dict):
try:
if subvalues.get('index'):
self.subentries['index'].SetValue(f"{subvalues['index']}")
if subvalues.get('gamma'):
self.subentries['gamma'].SetValue(f"{subvalues['gamma']}")
if subvalues.get('E_ads'):
self.EadsWin.setValues(subvalues['E_ads'])
if subvalues.get('S_ads'):
self.SadsWin.setValues(subvalues['S_ads'])
if subvalues.get('w'):
self.LIWin.setValues(subvalues['w'])
except KeyError as e:
self.parent.parent.log.WriteText(e)
def getValues(self):
self.subvalues['index'] = self.subentries['index'].GetValue()
self.subvalues['gamma'] = self.subentries['gamma'].GetValue()
self.subvalues['E_ads'] = self.EadsWin.getValues()
self.subvalues['S_ads'] = self.SadsWin.getValues()
self.subvalues['w'] = self.LIWin.getValues()
return self.subvalues
def delete(self):
# name as "delete" to avoid wrapped C/C++ object of type TextCtrl has been deleted error
for widget in self.subentries.values():
if widget:
if isinstance(widget, np.ndarray) or isinstance(widget, list):
widget = np.array(widget)
for w in widget.flat:
w.Destroy()
else:
widget.Destroy()
for widget in self.entries:
widget.Destroy()
class popupAdsInFace(wx.PopupTransientWindow):
def __init__(self, parent : MsrPanel, style=wx.SIMPLE_BORDER|wx.PU_CONTAINS_CONTROLS, nGas=3):
wx.PopupTransientWindow.__init__(self, parent, style)
# self.values = np.zeros(nGas)
self.SetBackgroundColour(POP_BG_COLOR)
self.SetFont(GET_FONT())
self.entries = []
panel = wx.Panel(self)
sz = wx.FlexGridSizer(nGas, 2, 0, 4)
panel.SetSizer(sz)
for i in range(nGas):
sz.Add(wx.StaticText(panel, label=f"Gas{i+1}"), 0, wx.ALIGN_CENTER|wx.ALL, 6)
ety = wx.TextCtrl(panel, -1, size=(80, -1), style=wx.TE_CENTER, name=f"{i}")
ety.SetValue('0.00')
ety.SetValidator(parent.digitValidator)
sz.Add(ety, 0, wx.ALIGN_CENTER|wx.ALL, 6)
self.entries.append(ety)
sz.Fit(panel)
sz.Fit(self)
self.Layout()
def setValues(self, values : list):
for i, ety in enumerate(self.entries):
ety.SetValue(f"{values[i]}")
def getValues(self):
values = []
for ety in self.entries:
values.append(ety.GetValue())
return values
class popupLiInFace(wx.PopupTransientWindow):
def __init__(self, parent : MsrPanel, style=wx.SIMPLE_BORDER|wx.PU_CONTAINS_CONTROLS, nGas=3):
wx.PopupTransientWindow.__init__(self, parent, style)
# self.values = np.zeros(nGas)
self.SetBackgroundColour(POP_BG_COLOR)
self.SetFont(GET_FONT())
self.entries = []
panel = wx.Panel(self)
sz = wx.FlexGridSizer(nGas+1, nGas+1, 0, 4)
panel.SetSizer(sz)
sz.Add(wx.StaticText(panel, label=''))
for i in range(nGas):
sz.Add(wx.StaticText(panel, label=f"Gas{i+1}"), 0, wx.ALIGN_CENTER|wx.ALL, 6)
for i in range(nGas):
sz.Add(wx.StaticText(panel, label=f"Gas{i+1}"), 0, wx.ALIGN_CENTER|wx.ALL, 6)
etys = []
for j in range(nGas):
ety = wx.TextCtrl(panel, -1, size=(80, -1), style=wx.TE_CENTER, name=f"{i}{j}")
ety.SetValidator(parent.digitValidator)
sz.Add(ety, 0, wx.ALIGN_CENTER|wx.ALL, 6)
ety.SetValue('0.00')
if j > i:
ety.SetEditable(False)
ety.SetBackgroundColour("#E0E0E0")
else:
ety.Bind(wx.EVT_TEXT, self.__symText)
etys.append(ety)
self.entries.append(etys)
sz.Fit(panel)
sz.Fit(self)
self.Layout()
def __symText(self, event):
obj = event.GetEventObject()
i = int(obj.Name[0])
j = int(obj.Name[1])
if i != j:
self.entries[j][i].SetValue(obj.GetValue())
def setValues(self, values : list):
for i, row in enumerate(self.entries):
for j, ety in enumerate(row):
ety.SetValue(f"{values[i][j]}")
def getValues(self):
values = []
for row in self.entries:
rowV = []
for ety in row:
rowV.append(ety.GetValue())
values.append(rowV)
return values
class KmcPanel(wx.CollapsiblePane):
def __init__(self, parent : InputPanel):
wx.CollapsiblePane.__init__(self, parent, label='KMC', name='kmc')
self.parent = parent
self.log = parent.log
self.digitValidator = parent.digitValidator
self.posDigitValidator = parent.posDigitValidator
self.msrFlag = False
self.iniFilePath = ""
self.values = {}
self.entries = {}
self.nspecies = 0
self.nproducts = 0
self.nevents = 0
self.species = np.array([])
self.products = np.array([])
# unlike species and products, events is not update chronically
self.events = np.array([])
# a bidirectional map between reactant and id
self.id2reactantMap = bidict.bidict({0: "*"})
self.win = self.GetPane()
self.Box = wx.BoxSizer(wx.VERTICAL)
self.win.SetSizer(self.Box)
nSpe = 1
self.__initUI()
self.__initSpecies()
self.__initProducts()
self.__initEvents()
self.__initLi()
self.spePane.setSpes(nSpe)
self.liWin.setSpe(nSpe)
def __initUI(self):
self.padding = 4
boxh1 = wx.BoxSizer(wx.HORIZONTAL)
self.Box.Add(boxh1, 0, wx.EXPAND|wx.ALL)
boxh1.AddSpacer(self.padding)
boxh1.Add(wx.StaticText(self.win, label='Initial structure: '), 0, wx.ALIGN_CENTER|wx.ALL, 8)
iniStrList = ['MSR Structure', 'Read from file']
radio0 = wx.RadioButton(self.win, -1, iniStrList[0], name="msr", style=wx.RB_GROUP)
radio0.SetValue(0)
radio1 = wx.RadioButton(self.win, -1, iniStrList[1], name="file")
radio1.SetValue(0)
self.iniStrCtrls = [radio0, radio1]
boxh1.Add(radio0, 0, wx.ALIGN_CENTER|wx.ALL, 8)
boxh1.AddSpacer(8)
boxh1.Add(radio1, 0, wx.ALIGN_CENTER|wx.ALL, 8)
self.Bind(wx.EVT_RADIOBUTTON, self.OnGroupStrSelect, radio0)
self.Bind(wx.EVT_RADIOBUTTON, self.OnGroupStrSelect, radio1)
self.fileBtn = wx.Button(self.win, -1, "Select")
self.fileBtn.Bind(wx.EVT_BUTTON, self.__fileSelect)
boxh1.Add(self.fileBtn, 0, wx.ALIGN_CENTER|wx.ALL, 8)
self.fileBtn.Disable()
boxh2 = wx.BoxSizer(wx.HORIZONTAL)
self.Box.Add(boxh2, 0, wx.EXPAND|wx.ALL)
boxh2.AddSpacer(self.padding)
boxh2.Add(wx.StaticText(self.win, label='Total steps'), 0, wx.ALIGN_CENTER|wx.ALL, 8)
wgt = wx.TextCtrl(self.win, -1, size=(120, -1), style=wx.TE_CENTRE)
wgt.SetValidator(self.posDigitValidator)
boxh2.Add(wgt, 0, wx.EXPAND|wx.ALL, 8)
self.entries['nLoop'] = wgt
# boxh2.AddSpacer(8)
boxh2.Add(wx.StaticText(self.win, label='Record interval'), 0, wx.ALIGN_CENTER|wx.ALL, 8)
wgt = wx.TextCtrl(self.win, -1, size=(120, -1), style=wx.TE_CENTRE)
wgt.SetValidator(self.posDigitValidator)
boxh2.Add(wgt, 0, wx.EXPAND|wx.ALL, 8)
self.entries['record_int'] = wgt
def __initSpecies(self):
speBox = wx.StaticBox(self.win, -1, '')
speSizer = wx.StaticBoxSizer(speBox, wx.VERTICAL)
self.Box.Add(speSizer, 0, wx.EXPAND|wx.ALL)
self.spePane = SpeciePane(self, self.win)
speSizer.Add(self.spePane)
def __initProducts(self):
proBox = wx.StaticBox(self.win, -1, '')
proSizer = wx.StaticBoxSizer(proBox, wx.VERTICAL)
self.Box.Add(proSizer, 0, wx.EXPAND|wx.ALL)
self.proPane = ProductPane(self, self.win)
proSizer.Add(self.proPane)
def __initEvents(self):
evtBox = wx.StaticBox(self.win, -1, '')
evtSizer = wx.StaticBoxSizer(evtBox, wx.VERTICAL)
self.Box.Add(evtSizer, 0, wx.EXPAND|wx.ALL)
self.evtPane = EventPane(self, self.win)
evtSizer.Add(self.evtPane)
def __initLi(self):
liSz = wx.BoxSizer(wx.HORIZONTAL)
self.Box.Add(liSz, 0, wx.EXPAND|wx.ALL, 4)
liSz.AddSpacer(self.padding)
liSz.Add(wx.StaticText(self.win, label='Lateral interacion (eV): '),
0, wx.ALIGN_CENTER|wx.ALL)
liBtn = wx.Button(self.win, -1, "Set")
self.liWin = LiPane(self.win)
liBtn.Bind(wx.EVT_BUTTON, lambda event: self.__onShowPopup(event, self.liWin))
liSz.AddSpacer(8)
liSz.Add(liBtn, 0, wx.ALIGN_CENTER|wx.ALL)
def __onShowPopup(self, event, win):
btn = event.GetEventObject()
pos = btn.ClientToScreen( (0,0) )
sz = btn.GetSize()
win.Position(pos, (0, sz[1]))
win.Popup(focus=win)
def __fileSelect(self, event):
dlg = wx.FileDialog(
self, message="Choose a file",
defaultFile=self.iniFilePath,
wildcard=("xyz files (*.xyz)|*.xyz|"
"All files (*.*)|*.*"),
style=wx.FD_OPEN | wx.FD_PREVIEW |
wx.FD_CHANGE_DIR | wx.FD_FILE_MUST_EXIST)
if dlg.ShowModal() == wx.ID_OK:
self.log.WriteText(f"xyz File selected")
self.iniFilePath = dlg.GetPath()
self.log.WriteText(f"xyz File selected :{self.iniFilePath}")
self.msrFlag = False
def OnGroupStrSelect(self, event):
radio_selected = event.GetEventObject()
name = radio_selected.Name
if name == "msr":
self.fileBtn.Disable()
self.parent.msrOnoff.SetValue(1)
self.parent.msrRunBtn.Enable()
self.msrFlag = True
else:
self.fileBtn.Enable()
def updateIdMap_twosite(self, id, name):
try:
self.id2reactantMap[id] = f"{name}@i*"
self.id2reactantMap[-id] = f"{name}@j*"
for evtRow in np.append(self.evtPane.mobRows, self.evtPane.fixRows):
evtRow.updateReactants()
except bidict.ValueDuplicationError:
self.log.WriteText("Please ensure the unique of name")
print(self.id2reactantMap)
def updateIdMap(self, id, name):
if type(id) == int:
name = name + "*"
try:
self.id2reactantMap[id] = name
for evtRow in np.append(self.evtPane.mobRows, self.evtPane.fixRows):
evtRow.updateReactants()
except bidict.ValueDuplicationError:
self.log.WriteText("Please ensure the unique of name")
# print(self.id2reactantMap)
def popIdMap_twosite(self, id):
self.id2reactantMap.pop(id)
self.id2reactantMap.pop(-id)
for evtRow in np.append(self.evtPane.mobRows, self.evtPane.fixRows):
evtRow.updateReactants()
def popIdMap(self, id):
self.id2reactantMap.pop(id)
for evtRow in np.append(self.evtPane.mobRows, self.evtPane.fixRows):
evtRow.updateReactants()
# print(self.id2reactantMap)
def OnSave(self):
self.values = {}
for key, widget in self.entries.items():
self.values[key] = widget.GetValue()
self.values['nspecies'] = self.nspecies
self.values['nproducts'] = self.nproducts
self.values['nevents'] = self.nevents
self.values['nevents_mob'] = self.evtPane.getNmobE()
for i, spe in enumerate(self.species):
self.values[f"s{i+1}"] = json.dumps(spe, cls=Specie.Encoder)
# initiate num_gen/consum and event_gen/consum of products
for pro in self.products:
pro.reset()
self.events = self.evtPane.OnSave()
for i, pro in enumerate(self.products):
self.values[f"p{i+1}"] = json.dumps(pro, cls=Product.Encoder)
for i, evt in enumerate(self.events):
self.values[f"e{i+1}"] = json.dumps(evt, cls=Event.Encoder)
li = self.liWin.getValues()
if li != None:
self.values["li"] = self.liWin.getValues()
else:
self.log.WriteText("Error when save li in kmc module, please check")
return self.values
def OnLoad(self, values : dict):
self.values = values
for key, widget in self.entries.items():
widget.SetValue(self.values.get(key, ''))
if self.values.get('nspecies'):
self.spePane.setSpes(nSpe=self.values['nspecies'])
if self.values.get('nproducts'):
self.proPane.setPros(nPro=self.values['nproducts'])
if self.values.get('nevents'):
nEvt = self.values['nevents']
nMob = self.values.get('nevents_mob', nEvt)
self.evtPane.setEvts(nEvt, nMob)
if self.values.get('li'):
self.liWin.setValues(self.values['li'])
class SpeciePane(wx.Panel):
def __init__(self, master : KmcPanel, parent):
wx.Panel.__init__(self, parent, name="spePane")
# self.SetScrollRate(10, 10)
self.master = master
self.rows = np.array([])
self._nSpes = 0
mainBox = wx.BoxSizer(wx.VERTICAL)
self.SetSizer(mainBox)
buttonSz = wx.BoxSizer(wx.HORIZONTAL)
mainBox.Add(buttonSz, 0, wx.EXPAND|wx.ALL, 4)
buttonSz.AddSpacer(self.master.padding)
buttonSz.Add(wx.StaticText(self, label='Number of adsorbed species: '),
0, wx.ALIGN_CENTER|wx.ALL)
self.speLabel = wx.StaticText(self, label=f"{self._nSpes}")
addBtn = wx.Button(self, -1, 'Add')
self.Bind(wx.EVT_BUTTON, self.__add, addBtn)
delBtn = wx.Button(self, -1, 'Delete')
self.Bind(wx.EVT_BUTTON, self.__del, delBtn)
buttonSz.Add(self.speLabel, 0, wx.ALIGN_CENTER|wx.ALL)
buttonSz.AddSpacer(16)
buttonSz.Add(addBtn, 0, wx.ALIGN_CENTER|wx.ALL)
buttonSz.AddSpacer(16)
buttonSz.Add(delBtn, 0, wx.ALIGN_CENTER|wx.ALL)
self.box = wx.BoxSizer(wx.VERTICAL) # box to put SpeRows
mainBox.Add(self.box, 0, wx.EXPAND|wx.ALL)
def __addSpe(self):
self.master.nspecies += 1
self._nSpes += 1
id = self._nSpes
newSpe = Specie(f"Specie{id}")
newRow = SpecieRow(self, id, newSpe)
self.rows = np.append(self.rows, newRow)
self.master.species = np.append(self.master.species, newSpe)
self.master.updateIdMap(id, newSpe.getName()) ## idMap
self.master.liWin.addSpe() ## li
self.master.liWin.setLabel(id, newSpe.getName()) ## li
self.box.Add(newRow, 0, wx.EXPAND|wx.ALL, 4)
def __add(self, event):
self.__addSpe()
self.speLabel.SetLabel(f"{self._nSpes}")
self.master.parent.OnInnerSizeChanged()
def __delSpe(self):
if self._nSpes > 1:
id = self._nSpes
self.master.liWin.delSpe() ## li
self.master.nspecies -= 1
self._nSpes -= 1
lastRow, self.rows = self.rows[-1], self.rows[:-1]
lastSpe, self.master.species = self.master.species[-1], self.master.species[:-1]
if lastSpe.is_twosite:
self.master.popIdMap_twosite(id) ## idMap
else:
self.master.popIdMap(id) ## idMap
lastRow.delete()
del lastRow
del lastSpe
return True
return False
def __del(self, event):
if self.__delSpe():
self.speLabel.SetLabel(f"{self._nSpes}")
# self.master.Layout()
self.master.parent.OnInnerSizeChanged()
def setSpes(self, nSpe : int):
nSpe = int(nSpe)
if nSpe < 1:
return
while (self._nSpes != nSpe):
if (self._nSpes > nSpe):
self.__delSpe()
else:
self.__addSpe()
self.speLabel.SetLabel(f"{nSpe}")
for i, row in enumerate(self.rows):
if self.master.values.get(f"s{i+1}"):
speDict = json.loads(self.master.values[f"s{i+1}"])
speDict["default_name"] = f"Specie{i+1}"
newSpe = json.loads(json.dumps(speDict), cls=Specie.Decoder)
self.master.species[i] = newSpe
row.setSpe(newSpe)
class SpecieRow(wx.Panel):
def __init__(self, parent : SpeciePane, id : int, spe : Specie):
wx.Panel.__init__(self, parent)
self.master = parent.master
self.id = id
self.sepcie = spe
self.digitValidator = parent.master.digitValidator
self.posDigitValidator = parent.master.posDigitValidator
self._btnDict = {}
self._rowDict = dict(flag_ads=None, flag_des=None, flag_diff=None)
self._evtDict = {}
self._map = {"Adsorption": "flag_ads",
"Desorption": "flag_des",
"Diffusion": "flag_diff"}
self.subEntries = {}
self.subBox = wx.GridBagSizer(vgap=4, hgap=16)
self.SetSizer(self.subBox)
self.__initUI()
self.__SetValues()
def __initUI(self):
nameEty = wx.TextCtrl(self, -1, size=(100, -1), style=wx.TE_CENTER)
nameEty.Bind(wx.EVT_TEXT, lambda event: self.onTextChange(event, self.sepcie, 'name'))
self.subEntries["name"] = nameEty
msg = "Turning on when specie occupies two adsorption sites.\n" \
+ "Adsorption, desorption and diffusion of two-site species are not allowed"
siteOnOff = oob.OnOffButton(self, -1, "Two-site", initial=0, name="is_twosite")
siteOnOff.SetBackgroundColour(BG_COLOR)