def openEnergyFile(self, energies):
"""Open a new energy file (doesn't work right now !)"""
filepath = tkfd.askopenfilename(title="Open a new file",
filetypes=[('Gaussian files', '.out'),
('all files', '.*')])
newOutputFile = fc.File(filepath)
newOutputFile.infoCalcs(False)
newEnergies = newOutputFile.getEnergy()
def openSpecFile(self, freqs, ints, specList):
"""Open a new file"""
filepath = tkfd.askopenfilename(title="Open a new file",
filetypes=[('Gaussian files', '.out'),
('all files', '.*')])
newOutputFile = fc.File(filepath)
newOutputFile.infoCalcs(False)
newOutputFile.getSpectrum()
if newOutputFile.specType == 'harmonic':
fqs, its = newOutputFile.buildHarmSpecLists()
freqs[filepath.split('/')[-1]] = fqs
ints[filepath.split('/')[-1]] = its
specList.insert('end', filepath.split('/')[-1])
elif newOutputFile.specType == 'anharmonic':
hfqs, hits = newOutputFile.buildHarmSpecLists()
specList.insert('end', filepath.split('/')[-1]+' harmonic')
freqs[filepath.split('/')[-1]+' harmonic'] = hfqs
ints[filepath.split('/')[-1]+' harmonic'] = hits
afqs, aits = newOutputFile.buildAnharmSpecLists()
specList.insert('end', filepath.split('/')[-1]+' anharmonic')
freqs[filepath.split('/')[-1]+' anharmonic'] = afqs
ints[filepath.split('/')[-1]+' anharmonic'] = aits
help="Plot element appearances")
args = parser.parse_args()
if not args.fileName:
# Open visual interface without a file
mw = tkw.mainWindow()
mw.mainloop()
else:
if args.visual:
# Open visual interface with a file
mw = tkw.mainWindow()
mw.openFile(args.fileName)
mw.mainloop()
else:
outputFile = fc.File(args.fileName)
outputFile.infoCalcs()
if args.energy:
if args.quick:
energy = outputFile.getEnergyQuick()
print(energy)
else:
energies = outputFile.getEnergy()
for i, ct in outputFile.calcTypes.items():
print('{} : {} a.u'.format(i, energies[i][-1]))
if 'Geometry optimization' in ct:
pf.plotEnergy(energies[i])
if args.geometry:
outputFile.getGeo()
def operateWithoutCanvas(self,data):
def findSpaces(s):
n=0
for c in s:
if c==' ':
n+=1
else:
break
return n
def findLine(s,n):
#if s[n]=='\n', it is the last line
i=0
lineNum=0
while i<n:
c=s[i]
if c=='\n':
lineNum +=1
i+=1
if s[n]=='\n':
lineNum -=1
return lineNum
if self.pressed == True:
if self.name=='Zoom in':
if data.wordSize<50:
data.wordSize += 5
if data.wordSize <35:
h=data.wordSize +1
else:
h=data.wordSize +2
data.cellSize=[data.wordSize*3/5,h]
elif self.name=='Zoom out':
if data.wordSize>15:
data.wordSize -= 5
if data.wordSize<35:
h=data.wordSize +1
else:
h=data.wordSize +2
data.cellSize=[data.wordSize*3/5,h]
elif self.name=='Comment':
if data.isHighlighting==False:
data.lines[data.currLine] = "#"+data.lines[data.currLine]
data.cursorIndex+=1
else:
start=findLine(data.text1,data.HLstart)
end=findLine(data.text1,data.HLend-1)
for i in range(start,end+1):
data.lines[i] = "#" +data.lines[i]
data.cursorIndex+=end-start+1
data.text=('\n').join(data.lines)
data.text1=data.text
elif self.name=='Uncomment':
if data.isHighlighting==False:
if data.lines[data.currLine].startswith('#'):
data.lines[data.currLine]=data.lines[data.currLine][1:]
data.cursorIndex -=1
else:
start=findLine(data.text1,data.HLstart)
end=findLine(data.text1,data.HLend-1)
for i in range(start,end+1):
if data.lines[i].startswith('#'):
data.lines[i]=data.lines[i][1:]
data.cursorIndex -=1
data.text=('\n').join(data.lines)
data.text1=data.text
elif self.name=='Indent':
if data.isHighlighting==False:
data.lines[data.currLine]=' '+data.lines[data.currLine]
data.cursorIndex+=4
else:
start=findLine(data.text1,data.HLstart)
end=findLine(data.text1,data.HLend-1)
for i in range(start,end+1):
data.lines[i]=' '+data.lines[i]
data.cursorIndex+=end-start+4
data.text=('\n').join(data.lines)
data.text1=data.text
elif self.name=='Dedent':
if data.isHighlighting==False:
n=findSpaces(data.lines[data.currLine])
if n>4:
data.lines[data.currLine]=data.lines[data.currLine][4:]
data.cursorIndex -=4
elif n>0:
data.lines[data.currLine]=data.lines[data.currLine][n:]
data.cursorIndex -=n
else:
start=findLine(data.text1,data.HLstart)
end=findLine(data.text1,data.HLend-1)
for i in range(start,end+1):
n=findSpaces(data.lines[data.currLine])
if n>4:
data.lines[data.currLine]=data.lines[data.currLine][4:]
data.cursorIndex -=4
elif n>0:
data.lines[data.currLine]=data.lines[data.currLine][n:]
data.cursorIndex -=n
data.text=('\n').join(data.lines)
data.text1=data.text
elif self.name=='New':
tmpCount=0
for file in data.allFiles:
if 'tmp' in file.name:
tmpCount +=1
newF=fileClass.File('tmp'+str(tmpCount),'',data.pathRoot)
data.allFiles.append(newF)
data.currFile=data.allFiles[-1]
data.text=data.currFile.content
data.text1=data.text
data.lines=data.text1.splitlines()
if data.lines==[]:
data.lines=['']
def openFile(self, filepath='noFile'):
"""Open a file in main window, either with file name in argument
or via a graphic interface"""
if filepath == 'noFile':
filepath = tkfd.askopenfilename(title="Open a new file",
filetypes=[('Gaussian files',
'.out'),
('all files', '.*')])
outputFile = fc.File(filepath)
outputFile.infoCalcs(False)
self.nameFrame.grid_forget()
self.nameFrame.destroy()
self.infoFrame.grid_forget()
self.infoFrame.destroy()
self.calcFrame.grid_forget()
self.calcFrame.destroy()
self.nameFrame = tk.Frame(self, bd=2)
nameLabel = tk.Label(self.nameFrame, text=outputFile.shortName)
self.infoFrame = tk.Frame(self, bd=2, pady=5)
softLabel = tk.Label(self.infoFrame,
text='Software: ' + outputFile.software)
methodLabel = tk.Label(self.infoFrame,
text='Method: ' + outputFile.method[1])
basisLabel = tk.Label(self.infoFrame,
text='Basis set: ' + outputFile.basis[1])
self.calcFrame = tk.Frame(self, bd=2, pady=5)
calcLabel = tk.Label(self.calcFrame, text='Calculations:')
cln = list()
for k in outputFile.calcTypes:
for v in outputFile.calcTypes[k]:
cln.append(len(str(v)))
clnmax = sorted(cln)[-1]
calcList = tk.Listbox(self.calcFrame, width=clnmax)
for k in outputFile.calcTypes:
for c in outputFile.calcTypes[k]:
calcList.insert('end', c)
calcList.select_set(0)
buttonFrame = tk.Frame(self, borderwidth=2)
quitButton = tk.Button(buttonFrame, text="Quit", command=self.quit)
showButton = tk.Button(buttonFrame, text="Show",
command=lambda: self.new_window(outputFile,
calcList))
geoButton = tk.Button(buttonFrame, text="Geometry",
command=lambda: self.new_window(outputFile,
calcList, True))
self.nameFrame.grid(column=0, row=0, columnspan=2)
nameLabel.pack()
self.infoFrame.grid(column=0, row=1)
softLabel.pack()
methodLabel.pack()
basisLabel.pack()
self.calcFrame.grid(column=1, row=1)
calcLabel.pack()
calcList.pack()
buttonFrame.grid(column=0, row=3, columnspan=2, sticky='we')
quitButton.pack(side='right', padx=5)
showButton.pack(side='left', padx=5)
geoButton.pack(side='left', padx=5)
self.grid_columnconfigure(0, weight=1)
def init(data):
#find the desktop's directory
data.pathRoot = os.path.join(
os.path.join(os.path.expanduser('~')), 'Desktop'
) #https://stackoverflow.com/questions/34275782/how-to-get-desktop-location-using-python
data.colors = ['lightskyblue', 'powderblue', 'paleturquoise']
data.backgroundColor = rgbString(4, 22, 58)
data.fontFamily = 'Courier'
#text and text1: the current file
data.text = ''
data.text1 = data.text
data.lines = ['']
newF = fileClass.File('tmp', data.text, data.pathRoot)
data.allFiles = [newF]
data.currFile = data.allFiles[-1]
#file name=data.currFile.name
data.wordSize = 15
data.menuHeight = 30
data.menuWidth = data.width
data.cellSize = [9, 16]
#draw animation
data.lastBound = (40, 30, 40, 30 + data.cellSize[1])
data.speed = 5
data.planetList = []
data.colorMap = []
#cursor and highlight
data.mouseX1 = None
data.mouseY1 = None
data.mouseX2 = None
data.mouseY2 = None
data.isHighlighting = False
data.HLstart = None #index
data.HLend = None #index
data.mouse1justchanged = False
data.cursorIndex = 0
data.currLine = 0
#indention
data.indention = 0 #a number store how many
#parenthesis
#check if they are balanced. if not,draw a short line below it
#def
data.round = 0
data.box = 0
data.curly = 0
data.angle = 0
#buttons
#these two let us know which button is pressed
data.pressedIndex = None
data.pressedOperation = None
data.buttonwidth = 50
fileButton = buttonclass.Button('File', data.buttonwidth, data.menuHeight,
['New', 'Open', 'Save'])
editButton = buttonclass.Button(
'Edit', data.buttonwidth, data.menuHeight, [
'Undo', 'Redo', 'Copy', 'Paste', 'Indent', 'Dedent', 'Comment',
'Uncomment'
])
viewButton = buttonclass.Button('View', data.buttonwidth, data.menuHeight,
['Zoom in', 'Zoom out'])
helpButton = buttonclass.Button('Help', data.buttonwidth, data.menuHeight,
['Introduction', 'CaPS'])
data.buttons = [fileButton, editButton, viewButton, helpButton]
data.windowOpen = False
#only one button can be true in the moment
#file
data.destination = data.pathRoot
data.dList = ['DeskTop']
data.dDict = {'DeskTop': '/Users/yh/Desktop'}
data.folderChoices = withOS.makeFolderChoices(
data.destination) #change this whenever destination is changed
data.name = ''
data.open = False
data.targetContent = ''
data.target = None #if i click another folder, set target to none again
data.windowRoll = 0