def Calc(self, f=None):
# var
# i,nbins,numtomake,m:integer
# fin_conv, tau, beta, Cb, Cs, monmass, Me:double
# get parameters
tau = self.parameters['tau'].value
beta = self.parameters['beta'].value
Cb = self.parameters['Cb'].value
Cs = self.parameters['Cs'].value
fin_conv = self.parameters['fin_conv'].value
numtomake = np.round(self.parameters['num_to_make'].value)
monmass = self.parameters['mon_mass'].value
Me = self.parameters['Me'].value
nbins = int(np.round(self.parameters['nbin'].value))
rch.set_do_prio_senio(ct.c_bool(self.do_priority_seniority))
rch.set_flag_stop_all(ct.c_bool(False))
c_ndist = ct.c_int()
#resize theory datatable
ft = f.data_table
ft = f.data_table
tt = self.tables[f.file_name_short]
tt.num_columns = ft.num_columns
tt.num_rows = 1
tt.data = np.zeros((tt.num_rows, tt.num_columns))
if not self.dist_exists:
success = rch.request_dist(ct.byref(c_ndist))
self.ndist = c_ndist.value
if not success: # no dist available
#launch dialog asking for more dist
self.signal_request_dist.emit(
self) #use signal to open QDialog in the main GUI window
return
else:
self.dist_exists = True
ndist = self.ndist
# rch.react_dist[ndist].name = self.reactname #TODO: set the dist name in the C library
rch.react_dist[ndist].contents.M_e = Me
rch.react_dist[ndist].contents.monmass = monmass
rch.react_dist[ndist].contents.nummwdbins = nbins
rch.react_dist[ndist].contents.polysaved = False
rch.react_dist[ndist].contents.nsaved_arch = 0
rch.react_dist[ndist].contents.arch_minwt = self.xmin
rch.react_dist[ndist].contents.arch_maxwt = self.xmax
rch.init_bin_prio_vs_senio(ndist)
if self.simexists:
rch.return_dist_polys(ct.c_int(ndist))
# initialise tobita batch
rch.tobbatchstart(ct.c_double(fin_conv), ct.c_double(tau),
ct.c_double(beta), ct.c_double(Cs), ct.c_double(Cb),
ct.c_int(ndist))
rch.react_dist[ndist].contents.npoly = 0
c_m = ct.c_int()
# make numtomake polymers
i = 0
rate_print = np.trunc(numtomake / 20)
self.Qprint('Making polymers:')
self.Qprint('0% ', end='')
while i < numtomake:
if self.stop_theory_flag:
self.Qprint(
'<br><big><font color=red><b>Polymer creation stopped by user</b></font></big>'
)
break
# get a polymer
success = rch.request_poly(ct.byref(c_m))
m = c_m.value
if success: # check availability of polymers
# put it in list
if rch.react_dist[
ndist].contents.npoly == 0: # case of first polymer made
rch.react_dist[ndist].contents.first_poly = m
rch.set_br_poly_nextpoly(
ct.c_int(m),
ct.c_int(0)) # br_poly[m].contents.nextpoly = 0
else: # next polymer, put to top of list
rch.set_br_poly_nextpoly(
ct.c_int(m),
ct.c_int(rch.react_dist[ndist].contents.first_poly)
) # br_poly[m].contents.nextpoly = rch.react_dist[ndist].contents.first_poly
rch.react_dist[ndist].contents.first_poly = m
# make a polymer
if rch.tobbatch(ct.c_int(m), ct.c_int(
ndist)): # routine returns false if arms ran out
rch.react_dist[ndist].contents.npoly += 1
i += 1
# check for error
if rch.tb_global.tobitabatcherrorflag:
self.Qprint(
'<br><big><font color=red><b>Polymers too large: gelation occurs for these parameters</b></font></big>'
)
i = numtomake
else: # error message if we ran out of arms
self.success_increase_memory = None
self.signal_request_arm.emit(self)
while self.success_increase_memory is None: # wait for the end of QDialog
time.sleep(
0.5
) # TODO: find a better way to wait for the dialog thread to finish
if self.success_increase_memory:
continue # back to the start of while loop
else:
i = numtomake
rch.tb_global.tobitabatcherrorflag = True
# update on number made
if i % rate_print == 0:
self.Qprint('-', end='')
# needed to use Qprint if in single-thread
QApplication.processEvents()
else: # polymer wasn't available
self.success_increase_memory = None
self.signal_request_polymer.emit(self)
while self.success_increase_memory is None:
time.sleep(
0.5
) # TODO: find a better way to wait for the dialog thread to finish
if self.success_increase_memory:
continue
else:
i = numtomake
# end make polymers loop
if not rch.tb_global.tobitabatcherrorflag:
self.Qprint(' 100%')
calc = 0
# do analysis of polymers made
if (rch.react_dist[ndist].contents.npoly >=
100) and (not rch.tb_global.tobitabatcherrorflag):
rch.molbin(ndist)
#resize theory datatable
ft = f.data_table
ft = f.data_table
tt = self.tables[f.file_name_short]
tt.num_columns = ft.num_columns + 2
tt.num_rows = rch.react_dist[ndist].contents.nummwdbins
tt.data = np.zeros((tt.num_rows, tt.num_columns))
for i in range(1, rch.react_dist[ndist].contents.nummwdbins + 1):
tt.data[i - 1,
0] = np.power(10,
rch.react_dist[ndist].contents.lgmid[i])
tt.data[i - 1, 1] = rch.react_dist[ndist].contents.wt[i]
tt.data[i - 1, 2] = rch.react_dist[ndist].contents.avg[i]
tt.data[i - 1, 3] = rch.react_dist[ndist].contents.avbr[i]
rch.end_print(self, ndist, self.do_priority_seniority)
rch.prio_and_senio(self, f, ndist, self.do_priority_seniority)
calc = rch.react_dist[ndist].contents.nummwdbins - 1
rch.react_dist[ndist].contents.polysaved = True
self.simexists = True
# self.Qprint(
# '%d arm records left in memory' % rch.pb_global.arms_left)
return calc
def Calc(self, f=None):
"""Template function that returns the square of y
[description]
Keyword Arguments:
- f {[type]} -- [description] (default: {None})
Returns:
- [type] -- [description]
"""
# get parameters
col_time = self.parameters['col_time'].value
tau = self.parameters['tau'].value
kpM = self.parameters['kpM'].value
kDLCB = self.parameters['kDLCB'].value
kpLCB = self.parameters['kpLCB'].value
kpD = self.parameters['kpD'].value
keq = self.parameters['k='].value
ks = self.parameters['ks'].value
D0 = self.parameters['D0'].value
C0 = self.parameters['C0'].value
numtomake = np.round(self.parameters['num_to_make'].value)
monmass = self.parameters['mon_mass'].value
Me = self.parameters['Me'].value
nbins = int(np.round(self.parameters['nbin'].value))
rch.set_do_prio_senio(ct.c_bool(self.do_priority_seniority))
rch.set_flag_stop_all(ct.c_bool(False))
c_ndist = ct.c_int()
#resize theory datatable
ft = f.data_table
ft = f.data_table
tt = self.tables[f.file_name_short]
tt.num_columns = ft.num_columns
tt.num_rows = 1
tt.data = np.zeros((tt.num_rows, tt.num_columns))
if not self.dist_exists:
success = rch.request_dist(ct.byref(c_ndist))
self.ndist = c_ndist.value
if not success:
#launch dialog asking for more dist
self.signal_request_dist.emit(
self) #use signal to open QDialog in the main GUI window
return
else:
self.dist_exists = True
ndist = self.ndist
# rch.react_dist[ndist].contents.name = self.reactname #TODO: set the dist name in the C library
rch.react_dist[ndist].contents.M_e = Me
rch.react_dist[ndist].contents.monmass = monmass
rch.react_dist[ndist].contents.nummwdbins = nbins
rch.react_dist[ndist].contents.polysaved = False
rch.react_dist[ndist].contents.nsaved_arch = 0
rch.react_dist[ndist].contents.arch_minwt = self.xmin
rch.react_dist[ndist].contents.arch_maxwt = self.xmax
rch.init_bin_prio_vs_senio(ndist)
if self.simexists:
rch.return_dist_polys(ct.c_int(ndist))
# initialise diene batch
ldiene = self.M_diene / monmass
rch.dieneCSTRstart(ct.c_double(tau), ct.c_double(kpM), ct.c_double(kDLCB), ct.c_double(kpLCB), ct.c_double(kpD), ct.c_double(keq), ct.c_double(ks), ct.c_double(D0), ct.c_double(C0), ct.c_double(ldiene), ct.c_double(col_time), ct.c_int(ndist))
rch.react_dist[ndist].contents.npoly = 0
c_m = ct.c_int()
# make numtomake polymers
i = 0
n_gel = 0
rate_print = np.trunc(numtomake / 20)
self.Qprint('Making polymers:')
self.Qprint('0% ', end='')
while i < numtomake:
if self.stop_theory_flag:
self.Qprint('<br><big><font color=red><b>Polymer creation stopped by user</b></font></big>')
break
# get a polymer
success = rch.request_poly(ct.byref(c_m))
m = c_m.value
if success: # check availability of polymers
# put it in list
# case of first polymer made
if rch.react_dist[ndist].contents.npoly == 0:
rch.react_dist[ndist].contents.first_poly = m
#br_poly[m].contents.nextpoly = 0
rch.set_br_poly_nextpoly(ct.c_int(m), ct.c_int(0))
else: # next polymer, put to top of list
#br_poly[m].contents.nextpoly = rch.react_dist[ndist].contents.first_poly
rch.set_br_poly_nextpoly(
ct.c_int(m),
ct.c_int(rch.react_dist[ndist].contents.first_poly))
rch.react_dist[ndist].contents.first_poly = m
# make a polymer
# routine returns false if arms ran out
if rch.dieneCSTR(ct.c_int(m), ct.c_int(ndist)):
rch.react_dist[ndist].contents.npoly += 1
i += 1
# check for error
if rch.dCSTR_global.dieneCSTRerrorflag:
n_gel += 1
rch.dCSTR_global.dieneCSTRerrorflag = False
# self.Qprint(
# '<br><big><font color=red><b>Polymers too large: gelation occurs for these parameters</b></font></big>'
# )
# i = numtomake
else: # error message if we ran out of arms
self.success_increase_memory = None
self.signal_request_arm.emit(self)
# wait for the end of QDialog
while self.success_increase_memory is None:
# TODO: find a better way to wait for the dialog thread to finish
time.sleep(0.5)
if self.success_increase_memory:
continue # back to the start of while loop
else:
i = numtomake
rch.dCSTR_global.dieneCSTRerrorflag = True
# update on number made
if i % rate_print == 0:
self.Qprint('-', end='')
# needed to use Qprint if in single-thread
QApplication.processEvents()
else: # polymer wasn't available
self.success_increase_memory = None
self.signal_request_polymer.emit(self)
while self.success_increase_memory is None:
# TODO: find a better way to wait for the dialog thread to finish
time.sleep(0.5)
if self.success_increase_memory:
continue
else:
i = numtomake
# end make polymers loop
if not rch.dCSTR_global.dieneCSTRerrorflag:
self.Qprint(' 100%')
calc = 0
# do analysis of polymers made
if (rch.react_dist[ndist].contents.npoly):
rch.molbin(ndist)
ft = f.data_table
#resize theory data table
ft = f.data_table
tt = self.tables[f.file_name_short]
tt.num_columns = ft.num_columns + 2
tt.num_rows = rch.react_dist[ndist].contents.nummwdbins
tt.data = np.zeros((tt.num_rows, tt.num_columns))
for i in range(1, rch.react_dist[ndist].contents.nummwdbins + 1):
tt.data[i - 1, 0] = np.power(
10, rch.react_dist[ndist].contents.lgmid[i])
tt.data[i - 1, 1] = rch.react_dist[ndist].contents.wt[i]
tt.data[i - 1, 2] = rch.react_dist[ndist].contents.avg[i]
tt.data[i - 1, 3] = rch.react_dist[ndist].contents.avbr[i]
rch.end_print(self, ndist, self.do_priority_seniority)
rch.prio_and_senio(self, f, ndist, self.do_priority_seniority)
calc = rch.react_dist[ndist].contents.nummwdbins - 1
rch.react_dist[ndist].contents.polysaved = True
self.simexists = True
if n_gel != 0:
self.Qprint('<br><big><font color=red><b>Gelation might occurs for these parameters.<br>%.3g%% of the molecules exceeded the maximum recursion level</b></font></big>' % (n_gel/numtomake*100.0))
return calc
def request_stop_computations(self):
"""Called when user wants to terminate the current computation"""
rch.set_flag_stop_all(ct.c_bool(True))
super().request_stop_computations()
def Calc(self, f=None):
"""MultiMetCSTR function that returns the square of y
[description]
Keyword Arguments:
- f {[type]} -- [description] (default: {None})
Returns:
- [type] -- [description]
"""
# get parameters
numtomake = np.round(self.parameters['num_to_make'].value)
monmass = self.parameters['mon_mass'].value
Me = self.parameters['Me'].value
nbins = int(np.round(self.parameters['nbin'].value))
rch.set_do_prio_senio(ct.c_bool(self.do_priority_seniority))
rch.set_flag_stop_all(ct.c_bool(False))
c_ndist = ct.c_int()
#resize theory datatable
ft = f.data_table
ft = f.data_table
tt = self.tables[f.file_name_short]
tt.num_columns = ft.num_columns
tt.num_rows = 1
tt.data = np.zeros((tt.num_rows, tt.num_columns))
#request a dist
if not self.dist_exists:
success = rch.request_dist(ct.byref(c_ndist))
self.ndist = c_ndist.value
if not success:
#launch dialog asking for more dist
self.signal_request_dist.emit(
self) #use signal to open QDialog in the main GUI window
return
else:
self.dist_exists = True
ndist = self.ndist
# rch.react_dist[ndist].contents.name = self.reactname #TODO: set the dist name in the C library
rch.react_dist[ndist].contents.npoly = 0
rch.react_dist[ndist].contents.M_e = Me
rch.react_dist[ndist].contents.monmass = monmass
rch.react_dist[ndist].contents.nummwdbins = nbins
rch.react_dist[ndist].contents.polysaved = False
rch.react_dist[ndist].contents.nsaved_arch = 0
rch.react_dist[ndist].contents.arch_minwt = self.xmin
rch.react_dist[ndist].contents.arch_maxwt = self.xmax
rch.init_bin_prio_vs_senio(ndist)
if self.simexists:
rch.return_dist_polys(ct.c_int(ndist))
self.simexists = False
#launch form
self.success_dialog = None
self.signal_mulmet_dialog.emit(self)
while self.success_dialog is None: # wait for the end of QDialog
time.sleep(
0.5
) # TODO: find a better way to wait for the dialog thread to finish
if not self.success_dialog:
return
conc = (ct.c_double * self.numcat)()
kp = (ct.c_double * self.numcat)()
kdb = (ct.c_double * self.numcat)()
ks = (ct.c_double * self.numcat)()
kplcb = (ct.c_double * self.numcat)()
for i in range(self.numcat):
conc[i] = ct.c_double(float(self.pvalues[i][0]))
kp[i] = ct.c_double(float(self.pvalues[i][1]))
kdb[i] = ct.c_double(float(self.pvalues[i][2]))
ks[i] = ct.c_double(float(self.pvalues[i][3]))
kplcb[i] = ct.c_double(float(self.pvalues[i][4]))
#initialise metallocene CSTR
rch.mulmetCSTRstart(kp, kdb, ks, kplcb, conc,
ct.c_double(self.time_const),
ct.c_double(self.monomer_conc),
ct.c_int(self.numcat), ct.c_int(ndist),
ct.c_int(self.NUMCAT_MAX))
c_m = ct.c_int()
# make numtomake polymers
i = 0
rate_print = np.trunc(numtomake / 20)
self.Qprint('Making polymers:')
self.Qprint('0% ', end='')
while i < numtomake:
if self.stop_theory_flag:
self.Qprint(
'<br><big><font color=red><b>Polymer creation stopped by user</b></font></big>'
)
break
# get a polymer
success = rch.request_poly(ct.byref(c_m))
m = c_m.value
if success: # check availability of polymers
# put it in list
if rch.react_dist[
ndist].contents.npoly == 0: # case of first polymer made
rch.react_dist[ndist].contents.first_poly = m
rch.set_br_poly_nextpoly(
ct.c_int(m),
ct.c_int(0)) #br_poly[m].contents.nextpoly = 0
else: # next polymer, put to top of list
rch.set_br_poly_nextpoly(
ct.c_int(m),
ct.c_int(rch.react_dist[ndist].contents.first_poly)
) #br_poly[m].contents.nextpoly = rch.react_dist[ndist].contents.first_poly
rch.react_dist[ndist].contents.first_poly = m
# make a polymer
if rch.mulmetCSTR(ct.c_int(m), ct.c_int(
ndist)): # routine returns false if arms ran out
rch.react_dist[ndist].contents.npoly += 1
i += 1
# check for error
if rch.MMCSTR_global.mulmetCSTRerrorflag:
self.Qprint(
'<br><big><font color=red><b>Polymers too large: gelation occurs for these parameters</b></font></big>'
)
i = numtomake
else: # error message if we ran out of arms
self.success_increase_memory = None
self.signal_request_arm.emit(self)
while self.success_increase_memory is None: # wait for the end of QDialog
time.sleep(
0.5
) # TODO: find a better way to wait for the dialog thread to finish
if self.success_increase_memory:
continue # back to the start of while loop
else:
i = numtomake
rch.MMCSTR_global.mulmetCSTRerrorflag = True
# update on number made
if i % rate_print == 0:
self.Qprint('-', end='')
# needed to use Qprint if in single-thread
QApplication.processEvents()
else: # polymer wasn't available
self.success_increase_memory = None
self.signal_request_polymer.emit(self)
while self.success_increase_memory is None:
time.sleep(
0.5
) # TODO: find a better way to wait for the dialog thread to finish
if self.success_increase_memory:
continue
else:
i = numtomake
# end make polymers loop
if not rch.MMCSTR_global.mulmetCSTRerrorflag:
self.Qprint(' 100%')
calc = 0
# do analysis of polymers made
if (rch.react_dist[ndist].contents.npoly >=
100) and (not rch.MMCSTR_global.mulmetCSTRerrorflag):
rch.molbin(ndist)
ft = f.data_table
#resize theory data table
ft = f.data_table
tt = self.tables[f.file_name_short]
tt.num_columns = ft.num_columns + 2
tt.num_rows = rch.react_dist[ndist].contents.nummwdbins
tt.data = np.zeros((tt.num_rows, tt.num_columns))
for i in range(1, rch.react_dist[ndist].contents.nummwdbins + 1):
tt.data[i - 1,
0] = np.power(10,
rch.react_dist[ndist].contents.lgmid[i])
tt.data[i - 1, 1] = rch.react_dist[ndist].contents.wt[i]
tt.data[i - 1, 2] = rch.react_dist[ndist].contents.avg[i]
tt.data[i - 1, 3] = rch.react_dist[ndist].contents.avbr[i]
rch.end_print(self, ndist, self.do_priority_seniority)
rch.prio_and_senio(self, f, ndist, self.do_priority_seniority)
calc = rch.react_dist[ndist].contents.nummwdbins - 1
rch.react_dist[ndist].contents.polysaved = True
self.simexists = True
# self.Qprint('%d arm records left in memory' % rch.pb_global.arms_left)
return calc
