def show(self, event):
self.new = Toplevel()
self.new.title(self.sp.symbol)
#self.new.transient(self.master)
self.new.bind("<Return>", self.update, "+")
self.cpr = 0.0
self.t = 0.0
self.cpl = 0.0
self.tl = 0.0
self.cpp = [[(0.0, 0.0, 'red')]]
# elemental composition
self.eframe = Frame(self.new)
self.eframe.config(relief=GROOVE, bd=4)
self.eframe.grid(row=0, column=0, columnspan=10, sticky=E + W)
r = 1
Label(self.eframe,text='Atoms:')\
.grid(row=0,column=0,sticky=N+W)
for el, c in self.sp.composition():
Label(self.eframe, text=` int(c) ` + ' ' + el).grid(row=0,
column=r)
r = r + 1
# thermodynamic properties
self.thermo = Frame(self.new)
self.thermo.config(relief=GROOVE, bd=4)
self.thermo.grid(row=1, column=0, columnspan=10, sticky=N + E + W)
Label(self.thermo,
text='Standard Heat of Formation at 298 K: ').grid(row=0,
column=0,
sticky=W)
Label(self.thermo,
text='%8.2f kJ/mol' % (self.sp.hf0 * 1.0e-6)).grid(row=0,
column=1,
sticky=W)
Label(self.thermo, text='Molar Mass: ').grid(row=1, column=0, sticky=W)
Label(self.thermo, text=self.sp.molecularWeight).grid(row=1,
column=1,
sticky=W)
labels = ['Temperature', 'c_p', 'Enthalpy', 'Entropy']
units = [temperature, specificEntropy, specificEnergy, specificEntropy]
whichone = [0, 1, 1, 1]
r = 2
self.prop = []
for prop in labels:
Label(self.thermo, text=prop).grid(row=r, column=0, sticky=W)
p = UnitVar(self.thermo, units[r - 2], whichone[r - 2])
p.grid(row=r, column=1, sticky=W)
p.v.config(state=DISABLED, bg='lightgray')
self.prop.append(p)
r = r + 1
tmin = self.sp.minTemp
tmax = self.sp.maxTemp
cp = self.sp.cp_R(tmin)
hh = self.sp.enthalpy_RT(tmin)
ss = self.sp.entropy_R(tmin)
self.prop[0].bind("<Any-Enter>", self.decouple)
self.prop[0].bind("<Any-Leave>", self.update)
self.prop[0].bind("<Key>", self.update)
self.prop[0].v.config(state=NORMAL, bg='white')
self.prop[0].set(300.0)
self.graphs = Frame(self.new)
self.graphs.config(relief=GROOVE, bd=4)
self.graphs.grid(row=2, column=0, columnspan=10, sticky=E + W)
self.cpdata = []
self.hdata = []
self.sdata = []
t = tmin
n = int((tmax - tmin) / 100.0)
while t <= tmax:
self.cpdata.append((t, self.sp.cp_R(t)))
self.hdata.append((t, self.sp.enthalpy_RT(t)))
self.sdata.append((t, self.sp.entropy_R(t)))
t = t + n
# specific heat
Label(self.graphs, text='c_p/R').grid(row=0, column=0, sticky=W + E)
ymin, ymax, dtick = self.plotLimits(self.cpdata)
self.cpg = Graph(self.graphs,
'',
tmin,
tmax,
ymin,
ymax,
pixelX=150,
pixelY=150)
self.cpg.canvas.config(bg='white')
self.cpg.grid(row=1, column=0, columnspan=2, sticky=W + E)
self.ticks(ymin, ymax, dtick, tmin, tmax, self.cpg)
# enthalpy
Label(self.graphs, text='enthalpy/RT').grid(row=0,
column=3,
sticky=W + E)
ymin, ymax, dtick = self.plotLimits(self.hdata)
self.hg = Graph(self.graphs,
'',
tmin,
tmax,
ymin,
ymax,
pixelX=150,
pixelY=150)
self.hg.canvas.config(bg='white')
self.hg.grid(row=1, column=3, columnspan=2, sticky=W + E)
self.ticks(ymin, ymax, dtick, tmin, tmax, self.hg)
# entropy
Label(self.graphs, text='entropy/R').grid(row=0,
column=5,
sticky=W + E)
ymin, ymax, dtick = self.plotLimits(self.sdata)
self.sg = Graph(self.graphs,
'',
tmin,
tmax,
ymin,
ymax,
pixelX=150,
pixelY=150)
self.sg.canvas.config(bg='white')
self.sg.grid(row=1, column=5, columnspan=2, sticky=W + E)
self.ticks(ymin, ymax, dtick, tmin, tmax, self.sg)
n = int((tmax - tmin) / 100.0)
t = tmin
self.cpp = []
for t, cp in self.cpdata:
self.cpg.join([(t, cp, 'red')])
for t, h in self.hdata:
self.hg.join([(t, h, 'green')])
for t, s in self.sdata:
self.sg.join([(t, s, 'blue')])
self.cpdot = self.cpg.plot(tmin, cp, 'red')
self.hdot = self.hg.plot(tmin, hh, 'green')
self.sdot = self.sg.plot(tmin, ss, 'blue')
b = Button(self.new,
text=' OK ',
command=self.finished,
default=ACTIVE)
#ed=Button(self.new,text='Edit',command=testit)
b.grid(column=0, row=4, sticky=W)
#ed.grid(column=1,row=4,sticky=W)
self.scfr = Frame(self.new)
self.scfr.config(relief=GROOVE, bd=4)
self.scfr.grid(row=3, column=0, columnspan=10, sticky=N + E + W)
self.sc = Scale(self.scfr,
command=self.update,
variable=self.prop[0].x,
orient='horizontal',
digits=7,
length=400)
self.sc.config(cnf={'from': tmin, 'to': tmax})
self.sc.bind('<Any-Enter>', self.couple)
self.scfr.bind('<Any-Leave>', self.decouple)
self.sc.grid(row=0, column=0, columnspan=10)
