Copyright 2018 Oliver Lord
This file is part of Xtools.
Xtools 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.
Xtools 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.
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%%capture
!jupyter nbextension enable --py --sys-prefix widgetsnbextension
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import ipywidgets as widgets
import numpy as np
import sys
from ipywidgets import Layout, HBox, VBox
from IPython.core.display import display
from scipy.optimize import fsolve
global P_max, phase, EoS
P_max, V0, EoS, phase, ref = 200, 40, 1, 1, 1
def phases(phase,EoS,ref):
global V0, K, Kp, a0, b0, c0
if phase == 'MgSiO3 perovskite':
#Data from: Tange et al. (2012) 10.1029/2011JB008988 and Tange et al. (2009) 10.1029/2008JB005891
dropdown2.value, dropdown2.disabled = '3rd Order Birch-Murnaghan', True
dropdown3.options, dropdown3.disabled = ['Tange et al. (2012)'], True
V0, K, Kp, a0, b0, c0 = 162.373, 258.4, 4.1, 4.7769, 4.9284, 6.8972
if phase == 'MgCO3 magnesite':
#Data from: Fiquet et al. (2002) American Mineralogist 87:1261-1265
dropdown2.value, dropdown2.disabled = '3rd Order Birch-Murnaghan', True
dropdown3.options, dropdown3.disabled = ['Fiquet et al. (2002)'], True
V0, K, Kp, a0, b0, c0 = 279.2, 108, 5, 4.6377, 4.6377, 15.007
if phase == 'SiO2 stishovite':
#Data from: Wang et al. (2012) 10.1029/2011JB009100
dropdown3.options, dropdown3.disabled = ['Wang et al. (2012)'], True
dropdown2.options, dropdown2.disabled = ['Choose','3rd Order Birch-Murnaghan','Vinet'], False
if EoS == '3rd Order Birch-Murnaghan':
V0, K, Kp, a0, b0, c0 = 46.55, 294, 4.85, 4.66, 4.66, 2.8403
if EoS == 'Vinet':
V0, K, Kp, a0, b0, c0 = 46.55, 292, 5.01, 4.66, 4.66, 2.8403
if phase == 'Pt':
#Data from: Dorogokupets & Dewaele (2007) 10.1080/08957950701659700
dropdown2.value, dropdown2.disabled = '3rd Order Birch-Murnaghan', True
dropdown3.options, dropdown3.disabled = ['Dorogokupets & Dewaele (2007)'], True
V0, K, Kp, a0, b0, c0 = 60.38, 277.3, 5.12, 3.9231, 3.9231, 3.9231
if phase == 'Au':
#Data from: Fei et al. (2012) 10.1073/pnas.0609013104
dropdown3.options, dropdown3.disabled = ['Fei et al. (2012)'], True
dropdown2.options, dropdown2.disabled = ['Choose','3rd Order Birch-Murnaghan','Vinet'], False
if EoS == '3rd Order Birch-Murnaghan':
V0, K, Kp, a0, b0, c0 = 67.85, 167, 5.77, 4.0786, 4.0786, 4.0786
if EoS == 'Vinet':
V0, K, Kp, a0, b0, c0 = 67.85, 167, 6.00, 4.0786, 4.0786, 4.0786
if phase == 'NaCl B1':
dropdown3.options, dropdown3.disabled = ['Choose','Dorogokupets & Dewaele (2007)', 'Decker (1971)'], False
dropdown2.options, dropdown2.disabled = ['Choose','3rd Order Birch-Murnaghan','Vinet'], True
#Data from: Dorogokupets & Dewaele (2007) 10.1080/08957950701659700
if ref == 'Dorogokupets & Dewaele (2007)':
dropdown2.value = 'Vinet'
V0, K, Kp, a0, b0, c0 = 179.44, 23.83, 5.09, 5.6404, 5.6404, 5.6404
#Data from: Decker (1971) 10.1080/08957950701659700
if ref == 'Decker (1971)':
dropdown2.value = '3rd Order Birch-Murnaghan'
V0, K, Kp, a0, b0, c0 = 179.43, 24.02, 4.74, 5.6402, 5.6402, 5.6402
if phase == 'NaCl B2':
#Data from: Dorogokupets & Dewaele (2007) 10.1080/08957950701659700
dropdown2.value, dropdown2.disabled = 'Vinet', True
dropdown3.options, dropdown3.disabled = ['Dorogokupets & Dewaele (2007)'], True
V0, K, Kp, a0, b0, c0 = 40.73, 29.72, 5.14, 3.4407, 3.4407, 3.4407
if phase == 'CO2-V':
#Data from: Datchi et al. (2012) 10.1103/PhysRevLett.108.125701
dropdown2.value, dropdown2.disabled = 'Vinet', True
dropdown3.options, dropdown3.disabled = ['Datchi et al. (2012)'], True
V0, K, Kp, a0, b0, c0 = 90.99, 137.0, 3.7, 4.7769, 4.9284, 6.8972
initialise(EoS)
def phase_selector(phase):
dropdown2.value, dropdown2.disabled = 'Choose', False
dropdown3.value, dropdown3.disabled = 'Choose', False
phases
def EoS_selector(EoS):
phases
def ref_selector(ref):
phases
def initialise(EoS):
K_box.value = ("K = " + str(K) + " GPa")
Kp_box.value = ("K' = " + str(Kp))
V0_box.value = ("V₀ = " + str(V0) + " ų")
if EoS == 'Choose':
K_box.value, Kp_box.value, V0_box.value, = (''), (''), ('')
def BM3(V,P):
return P-((3/2)*(K*(((V0/V)**(7/3))-((V0/V)**(5/3)))*(1-(((3/4)*(4-Kp))*(((V0/V)**(2/3))-1)))))
def Vinet(V,P):
return P-(3*K*((1-((V/V0)**(1/3)))/((V/V0)**(2/3)))*np.exp((3/2)*(Kp-1)*(1-((V/V0)**(1/3)))))
phase_items = ['Choose', 'MgSiO3 perovskite', 'MgCO3 magnesite', 'SiO2 stishovite', 'Pt', 'Au','NaCl B1','NaCl B2', 'CO2-V']
EoS_items = ['Choose', '3rd Order Birch-Murnaghan', 'Vinet']
dropdown1 = widgets.Dropdown(options = phase_items,description='Phase:',layout=Layout(width='47.5%'))
dropdown2 = widgets.Dropdown(options = EoS_items,description='EoS:',layout=Layout(width='47.5%'),disabled=True)
dropdown3 = widgets.Dropdown(options = ['Choose'],description='Ref:',layout=Layout(width='47.5%'),disabled=True)
w1=widgets.interactive(phase_selector,phase=dropdown1,EoS=dropdown2,ref=dropdown3)
w2=widgets.interactive(phases,phase=dropdown1,EoS=dropdown2,ref=dropdown3)
w3=widgets.interactive(phases,phase=dropdown1,EoS=dropdown2,ref=dropdown3)
K_box = widgets.Text(disabled=True,text_color='green',background_color='green',layout=Layout(width='12%'))
Kp_box = widgets.Text(disabled=True,text_color='green',background_color='green',layout=Layout(width='12%'))
V0_box = widgets.Text(disabled=True,text_color='green',background_color='green',layout=Layout(width='12%'))
VBox([HBox([dropdown1]), HBox([dropdown2]), HBox([dropdown3, K_box, Kp_box, V0_box])])
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global P_max, phase, EoS, V0, K, Kp, a0, b0, c0
def V_calc(P):
if EoS == 1 or 2:
V = fsolve(lambda V,P: BM3(V,P), 1, args=(P), xtol=1e-5)
if EoS == 3:
V = fsolve(lambda V,P: Vinet(V,P), 1, args=(P), xtol=1e-5)
VV_box.value = ("V = " + str(np.around(V,3))[1:-1] + " ų")
Va_box.value = ("a = " + str(np.around((V/V0)**(1/3)*a0,3))[1:-1] + " Å")
Vb_box.value = ("b = " + str(np.around((V/V0)**(1/3)*b0,3))[1:-1] + " Å")
Vc_box.value = ("c = " + str(np.around((V/V0)**(1/3)*c0,3))[1:-1] + " Å")
P_slider = widgets.FloatSlider(min=0, max=200, step=0.1, value=0, description='P in GPa:',slider_color='green',layout=Layout(width='100%'))
widgets.interactive(V_calc,P=P_slider)
VV_box = widgets.Text(disabled=True,color='black',layout=Layout(width='19%'),description='Lattice:')
Va_box = widgets.Text(disabled=True,color='black',layout=Layout(width='12%'))
Vb_box = widgets.Text(disabled=True,color='black',layout=Layout(width='12%'))
Vc_box = widgets.Text(disabled=True,color='black',layout=Layout(width='12%'))
VBox([HBox([P_slider]), HBox([VV_box, Va_box, Vb_box, Vc_box])])
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from ipywidgets import IntSlider, Button, VBox, HBox, interactive
A, B = 1904, 9.500
def ruby_scale(scale1):
global A, B
if scale1 == 2:
#Data from: Dewaele et al. (2004) 10.1103/PhysRevB.70.094112
A, B = 1904, 9.500
if scale1 == 3:
#Data from: Mao et al. (1986)
A, B = 1904, 7.665
initialise2()
def raman_scale(scale2):
return scale2
def ruby(R1):
R1_0,V1_0=get_boxes()
delta=R1-R1_0
ruby_P=A/B*((1+delta/R1_0)**B-1)
P_slider2.value=ruby_P
raman_slider.value=(ruby_P*(1/0.501))+V1_0
def raman(V1):
R1_0,V1_0=get_boxes()
raman_P=0.501*(V1-V1_0)
P_slider2.value=raman_P
ruby_slider.value=R1_0*(((B*((A/B)+raman_P))/A)**(1/B))
def cal_plot(i):
R1_0,V1_0=get_boxes()
dV = raman_slider.value-V1_0
dV_range = np.arange(0., (raman_slider.max-V1_0), 0.2)
figure(num=1, figsize=(8, 6), dpi=80, facecolor='w', edgecolor='k')
line1, line2, = plt.plot(dV_range, dV_range*0.501, 'r-', dV, dV*0.501, 'bo')
plt.ylim(0, P_slider2.max)
plt.xlim(0, raman_slider.max-V1_0)
ylab = 'Raman Pressure (GPa)'
plt.ylabel('Pressure (GPa)', fontsize=18)
plt.xlabel('Δν (cm⁻¹)', fontsize=18)
def R1_0(R1_0_value):
R1_0 = (float(R1_0_box.value[0:-3]))
initialise2()
def V1_0(V1_0_value):
V1_0 = (float(V1_0_box.value[0:-5]))
initialise2()
def get_boxes():
R1_0 = (float(R1_0_box.value[0:-3]))
V1_0 = (float(V1_0_box.value[0:-5]))
return (R1_0,V1_0)
def initialise2():
R1_0,V1_0=get_boxes()
ruby_slider.max = 750
ruby_slider.value = R1_0
ruby_slider.min = R1_0
P_slider2.max = A/B*((1+(ruby_slider.max-R1_0)/R1_0)**B-1)
P_slider2.value = 0
raman_slider.max = ((P_slider2.max*(1/0.501))+V1_0)
raman_slider.value = V1_0
raman_slider.min = V1_0
ruby_dropdown = widgets.Dropdown(options = {'Hydrostatic - Dewaele et al. 2004': 1, 'Non-hydrostatic - Mao et al. 1986': 2},description='RUBY:',layout=Layout(width='35%'))
raman_dropdown = widgets.Dropdown(options = {'Walter et al. 2014': 1},description='RAMAN:',layout=Layout(width='35%'),disabled=True)
R1_0_box = widgets.Text(value='694.2',disabled=False,text_color='green',background_color='green',layout=Layout(width='18%'),description='R1 λ₀ (nm)')
V1_0_box = widgets.Text(value='1332.0',disabled=False,text_color='green',background_color='green',layout=Layout(width='18%'),description='D ν₀ (cm⁻¹)')
ruby_slider = widgets.FloatSlider(min=694.2, max=750, step=0.01, value=694.2, description='R1 λ:',slider_color='green',layout=Layout(width='52.5%'),continuous_update=False)
raman_slider = widgets.FloatSlider(min=1332, max=1600, step=0.1, value=1332, description='001 ν:',slider_color='green',layout=Layout(width='52.5%'),continuous_update=False)
P_slider2 = widgets.FloatSlider(min=0, max=200, step=0.1, value=0, description='P in GPa:',slider_color='green',layout=Layout(width='100%'),disabled=True)
w3=widgets.interactive(ruby_scale,scale1=ruby_dropdown)
w4=widgets.interactive(raman_scale,scale2=raman_dropdown)
w5=widgets.interactive(R1_0,R1_0_value=R1_0_box)
w6=widgets.interactive(V1_0,V1_0_value=V1_0_box)
w7=widgets.interactive(ruby,R1=ruby_slider)
w8=widgets.interactive(raman,V1=raman_slider)
initialise2()
intwidget = interactive(cal_plot, i=P_slider2)
intoutput = intwidget.children[-1]
display(VBox([HBox([ruby_dropdown,R1_0_box,ruby_slider]),HBox([raman_dropdown,V1_0_box,raman_slider]),HBox([P_slider2]),HBox([intoutput])]))
intwidget.update()
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