# RepTate: Rheology of Entangled Polymers: Toolkit for the Analysis of Theory and Experiments
# --------------------------------------------------------------------------------------------------------
#
# Authors:
# Jorge Ramirez, jorge.ramirez@upm.es
# Victor Boudara, victor.boudara@gmail.com
# Daniel Read, d.j.read@leeds.ac.uk
#
# Useful links:
# http://blogs.upm.es/compsoftmatter/software/reptate/
# https://github.com/jorge-ramirez-upm/RepTate
# http://reptate.readthedocs.io
#
# --------------------------------------------------------------------------------------------------------
#
# Copyright (2017-2023): Jorge Ramirez, Victor Boudara, Universidad Politécnica de Madrid, University of Leeds
#
# This file is part of RepTate.
#
# RepTate is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# RepTate is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with RepTate. If not, see <http://www.gnu.org/licenses/>.
#
# --------------------------------------------------------------------------------------------------------
"""Module TheoryReactMix
"""
import numpy as np
import time
from RepTate.core.Parameter import Parameter, ParameterType, OptType
from RepTate.gui.QTheory import QTheory
from PySide6.QtCore import Signal
import ctypes as ct
import RepTate.theories.react_ctypes_helper as rch
import RepTate.theories.react_gui_tools as rgt
[docs]
class TheoryReactMix(QTheory):
"""BASIC THEORY DOCUMENTATION IS MISSING IN PYTHON FILE"""
thname = "React Mix"
description = "Combine other active React theories"
citations = []
doi = []
html_help_file = (
"http://reptate.readthedocs.io/manual/Applications/React/Theory/mixture.html"
)
single_file = (
True # False if the theory can be applied to multiple files simultaneously
)
signal_mix_dialog = Signal(object)
def __init__(self, name="", parent_dataset=None, axarr=None):
"""**Constructor**"""
super().__init__(name, parent_dataset, axarr)
self.function = self.Calc
self.simexists = False
self.calc_exists = False
self.has_modes = False # True if the theory has modes
self.parameters["nbin"] = Parameter(
name="nbin",
value=100,
description="Number of molecular weight bins",
type=ParameterType.real,
opt_type=OptType.const,
)
self.reactname = "ReactMix"
self.dists = [] # index of the react_dist array used in mix
self.weights = [] # weight of the dist
self.n_inmix = 0 # number of theories in mix
self.theory_names = [] # names of theories in mix
self.theory_simnumber = [] # 'react_dist[].simnumber' of theories in mix
self.calcexists = False
self.do_priority_seniority = False
self.signal_mix_dialog.connect(rgt.launch_mix_dialog)
self.ratios = [] # list of ratios in dialog
self.include = [] # list of (0 or 1) include in dialog
rgt.initialise_tool_bar(self)
self.bob_settings_button.setDisabled(True)
self.btn_prio_senio.setDisabled(True)
[docs]
def handle_save_bob_configuration(self):
"""Save polymer configuraions to a file"""
rgt.handle_save_mix_configuration(self)
[docs]
def handle_edit_bob_settings(self):
"""Open the BoB binnig settings dialog"""
rgt.handle_edit_bob_settings(self)
[docs]
def handle_btn_prio_senio(self, checked):
"""Change do_priority_seniority"""
# rgt.handle_btn_prio_senio(self, checked)
[docs]
def Calc(self, f=None):
"""ReactMix function"""
self.calcexists = False
nbins = int(np.round(self.parameters["nbin"].value))
rch.set_do_prio_senio(ct.c_bool(self.do_priority_seniority))
# init theory data table - in case of error and 'return'
ft = f.data_table
tt = self.tables[f.file_name_short]
tt.num_columns = ft.num_columns
tt.num_rows = 0
tt.data = np.zeros((tt.num_rows, tt.num_columns))
# first check that some distributions have polymers in
distscheck = False
for i in range(rch.pb_global_const.maxreact):
distscheck = distscheck or rch.react_dist[i].contents.polysaved
if not distscheck: # no distributions have polymers in
self.Qprint("No polymers made in other theories yet! Make some polymers.")
return
# show form
self.success_dialog = None
self.signal_mix_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:
self.Qprint("Mixture cancelled")
return
# check mix settings
if self.n_inmix == 0:
self.Qprint("Mixture not defined")
return
# do multiple binning based on form results
c_weights = (ct.c_double * self.n_inmix)()
c_dists = (ct.c_int * self.n_inmix)()
for i in range(self.n_inmix):
c_weights[i] = ct.c_double(float(self.weights[i]))
c_dists[i] = ct.c_int(int(self.dists[i]))
rch.multimolbin(ct.c_int(nbins), c_weights, c_dists, ct.c_int(self.n_inmix))
# resize theory data table
tt.num_rows = rch.bab_global.multi_nummwdbins
tt.data = np.zeros((tt.num_rows, tt.num_columns))
for i in range(1, rch.bab_global.multi_nummwdbins + 1):
c_i = ct.c_int(i)
tt.data[i - 1, 0] = np.power(10, rch.return_binsandbob_multi_lgmid(c_i))
tt.data[i - 1, 1] = rch.return_binsandbob_multi_wt(c_i)
tt.data[i - 1, 2] = rch.return_binsandbob_multi_avg(c_i)
tt.data[i - 1, 3] = rch.return_binsandbob_multi_avbr(c_i)
totpoly = 0
totsaved = 0
self.Qprint("<b>Mixture calculation results:</b>")
# for i in range (1, rch.pb_global_const.maxreact):
# if mixtureform.inmix[i]:
table = []
table.append(["Distribution", "#Polymer", "#Saved"])
for i, dist in enumerate(self.dists):
totpoly = totpoly + rch.react_dist[dist].contents.npoly
totsaved = totsaved + rch.react_dist[dist].contents.nsaved
table.append(
[
str(self.theory_names[i]),
str(rch.react_dist[dist].contents.npoly),
str(rch.react_dist[dist].contents.nsaved),
]
)
# self.Qprint('Used distribution %s' % self.theory_names[i])
# self.Qprint(
# 'Containing %d polymers' % rch.react_dist[dist].contents.npoly)
# self.Qprint('Including %d saved polymers' %
# rch.react_dist[dist].contents.nsaved)
self.Qprint(table)
table = []
table.append(["", ""]) # no header
table.append(["Total polymers", "%d" % totpoly])
table.append(["Total saved polymers", "%d" % totsaved])
table.append(["Mn", "%.3g" % rch.bab_global.multi_m_n])
table.append(["Mw", "%.3g" % rch.bab_global.multi_m_w])
table.append(["br/1000C", "%.3g" % rch.bab_global.multi_brav])
self.Qprint(table)
self.calcexists = True
return rch.bab_global.multi_nummwdbins - 1
[docs]
def do_error(self, line):
"""This theory does not calculate the error"""
pass
