# coding: utf-8

# # Test pyIAST for match with competitive Langmuir model

# In the case that the pure-component isotherms $N_{i,pure}(P)$ follow the Langmuir model with the same saturation loading $M$:
#
# $N_{i,pure} = M \frac{K_iP}{1+K_iP},$
#
# The mixed gas adsorption isotherm follows the competitive Langmuir isotherm:
#
# $N_i = M \frac{K_i p_i}{1 + \sum_j K_jp_j},$
#
# where $p_i$ is the partial pressure of component $i$. Here, we generate synthetic pure-component adsorption isotherm data and confirm that pyIAST agrees with the competitive Langmuir isotherm for 3 components.

# In[1]:

from __future__ import absolute_import
import numpy as np
import pyiast
import pandas as pd
import matplotlib.pyplot as plt
from six.moves import range
plt.style.use('fivethirtyeight')

colors = ['b', 'g', 'r']  # for representing each component
component_names = {0: 'A', 1: 'B', 2: 'C'}

# ## Generate synthetic pure-component isotherm data, fit Langmuir models to them.

# Model parameters ($M$, $\{K_i\}$)

# In[2]:

M = 1.0
langmuirKs = [2.0, 10.0, 20.0]  # K_i

# Generate data according to Langmuir model, store in list of Pandas DataFrames

# In[3]:

pressure = np.logspace(-3, np.log10(10), 20)
dfs = [
    pd.DataFrame({
        'P':
        pressure,
        'L':
        M * langmuirKs[i] * pressure / (1.0 + langmuirKs[i] * pressure)
    }) for i in range(3)
]

# Use pyIAST to fit Lanmguir models to the data, then plot fits

# In[4]:

isotherms = [
    pyiast.ModelIsotherm(
        dfs[i], pressure_key='P', loading_key='L', model='Langmuir')
    for i in range(3)
]

for i in range(len(isotherms)):
    isotherms[i].print_params()
    pyiast.plot_isotherm(isotherms[i])

# Plot synthetic data all in one plot for paper

# In[5]:

p_plot = np.logspace(-3, np.log10(11))  # for plotting

fig = plt.figure(facecolor='w')
for i in range(len(isotherms)):
    plt.scatter(dfs[i]['P'], dfs[i]['L'], color=colors[i], s=50, label=None)
    plt.plot(
        p_plot,
        M * langmuirKs[i] * p_plot / (1.0 + langmuirKs[i] * p_plot),
        color=colors[i],
        linewidth=2,
        label=r'$N_%s(P) = \frac{%d P}{1+%dP}$' %
        (component_names[i], langmuirKs[i], langmuirKs[i]))

plt.xlim([-.05 * 10, 1.05 * 10])
plt.ylim([-.05 * M, M * 1.05])

plt.xlabel('Pressure (bar)')
plt.ylabel('Gas uptake (mmol/g)')

plt.legend(loc='lower right')

plt.tight_layout()
plt.savefig(
    'pure_component_Langmuir.png',
    format='png',
    dpi=300,
    facecolor=fig.get_facecolor())
plt.show()

# ## Compare pyIAST predicted component loadings to that of competitive Langmuir

# Let us consider a tertiary mixture of components 0, 1, and 2 above at a total pressure of `total_pressure` bar.

# In[6]:

total_pressure = 1.0

# We will explore gas phase composition space ($\{y_i\}$) by generating random compositions and checking that they are within the triangle. We do not want to get too close to a pure phase boundary becuase of numerical instability, so we keep a distance `dx` away from pure phases. We will perform `num_tests` tests.

# In[15]:

dx = 0.0001
num_tests = 100

# Generate the compositions and store in list `compositions`

# In[16]:

compositions = []
test_no = 0
while test_no < num_tests:
    # generate random compoisitions
    y1 = np.random.uniform(dx, 1.0 - dx)
    y2 = np.random.uniform(dx, 1.0 - dx)
    y3 = 1.0 - y2 - y1
    # check that composition is within the triangle
    if y3 < dx:
        continue
    # viable composition
    compositions.append([y1, y2, y3])
    # keep generating until we have num_tests
    test_no += 1

# Next, we assert that pyIAST gives the same result as the competitive Langmuir isotherm for each of these compositions.

# Function to compute loading according to competitive Langmuir

# In[17]:


def competitive_langmuir_loading(partial_pressures, i):
    """
    Calculate loading of component i according to competitive Langmuir
    """
    return M * langmuirKs[i] * partial_pressures[i] / (
        1.0 + np.dot(langmuirKs, partial_pressures))


# Function to compute loading according to pyIAST

# In[10]:


def iast_loading(partial_pressures, i):
    """
    Calculate loading of component i according to IAST
    
    partial_pressures: Array, partial pressures of each component
    i: component in the mixture
    """
    component_loadings = pyiast.iast(partial_pressures, isotherms)
    return component_loadings[i]


# Loop over compositions, assert pyIAST agrees with competitive Langmuir for each component. If this runs, then there is agreement!

# In[14]:

for i in range(num_tests):
    partial_pressure = np.array(compositions[i]) * total_pressure
    # for each component...
    for c in range(len(langmuirKs)):
        np.testing.assert_almost_equal(
            competitive_langmuir_loading(partial_pressure, c),
            iast_loading(partial_pressure, c),
            decimal=4)

# ### This is using a custom library to plot the phase diagrams for the paper.

# Use ternary to plot phase diagram
# https://github.com/marcharper/python-ternary

# In[19]:

import ternary
scale = 10  # resolution in triangle
axis_colors = {'l': colors[1], 'r': colors[0], 'b': colors[2]}
cmaps = ["Blues", "Greens", "Reds"]
iast_or_lang = 'lang'

for c in range(3):
    if iast_or_lang == 'lang':
        f = lambda p: competitive_langmuir_loading(p, c)
    else:
        f = lambda p: iast_loading(p, c)

    # loop over component
    fig, ax = plt.subplots(facecolor='w')
    ax.axis("off")
    figure, tax = ternary.figure(ax=ax, scale=scale)

    tax.heatmapf(
        f,
        boundary=False,
        style="hexagonal",
        cmap=plt.cm.get_cmap(cmaps[c]),
        vmax=M,
        vmin=0.0,
        cbarlabel="%s uptake (mmol/g)" % component_names[c])

    tax.boundary(linewidth=2.0, color_dict=axis_colors)

    tax.left_axis_label("$p_1$ (bar)", color=axis_colors['l'], offset=0.16)
    tax.right_axis_label("$p_0$ (bar)", color=axis_colors['r'], offset=0.16)
    tax.bottom_axis_label("$p_2$ (bar)", color=axis_colors['b'], offset=-0.06)

    tax.gridlines(
        color="blue",
        multiple=1,
        linewidth=2,
        horizontal_kwargs={'color': axis_colors['b']},
        left_kwargs={'color': axis_colors['l']},
        right_kwargs={'color': axis_colors['r']},
        alpha=0.7)  # Every 5th gridline, can be a float

    tax.ticks(
        axis='rlb',
        linewidth=1,
        locations=np.arange(scale + 1),
        clockwise=True,
        color_dict=axis_colors,
        ticks=["%.1f" % (1.0 - 1.0 * i / scale) for i in range(scale + 1)],
        offset=0.03)
    tax.clear_matplotlib_ticks()

    tax._redraw_labels()
    # if iast_or_lang == 'iast':
    #     tax.set_title("IAST uptake, component %d" % c, y=1.08, fontsize=14)
    # if iast_or_lang == 'lang':
    #     tax.set_title("Competitive Langmuir uptake, component %d" % c, y=1.08, fontsize=14)
    plt.tight_layout()
    if iast_or_lang == 'iast':
        plt.savefig(
            "Tertiary_diagram_IAST_component_%d.png" % c,
            format='png',
            dpi=300,
            facecolor=fig.get_facecolor())
    if iast_or_lang == 'lang':
        plt.savefig(
            "Tertiary_diagram_Langmuir_component_%d.png" % c,
            format='png',
            dpi=300,
            facecolor=fig.get_facecolor())
    tax.show()

# In[ ]:

# coding: utf-8

# # Test pyIAST for match with competitive Langmuir model

# In the case that the pure-component isotherms $N_{i,pure}(P)$ follow the Langmuir model with the same saturation loading $M$:
#
# $N_{i,pure} = M \frac{K_iP}{1+K_iP},$
#
# The mixed gas adsorption isotherm follows the competitive Langmuir isotherm:
#
# $N_i = M \frac{K_i p_i}{1 + \sum_j K_jp_j},$
#
# where $p_i$ is the partial pressure of component $i$. Here, we generate synthetic pure-component adsorption isotherm data and confirm that pyIAST agrees with the competitive Langmuir isotherm for 3 components.

# In[1]:

from __future__ import absolute_import
import numpy as np
import pyiast
import pandas as pd
import matplotlib.pyplot as plt
from six.moves import range
plt.style.use('fivethirtyeight')

colors = ['b', 'g', 'r']  # for representing each component
component_names = {0: 'A', 1: 'B', 2: 'C'}

# ## Generate synthetic pure-component isotherm data, fit Langmuir models to them.

# Model parameters ($M$, $\{K_i\}$)

# In[2]:

M = 1.0
langmuirKs = [2.0, 10.0, 20.0]  # K_i

# Generate data according to Langmuir model, store in list of Pandas DataFrames

# In[3]:

pressure = np.logspace(-3, np.log10(10), 20)
dfs = [
    pd.DataFrame({
        'P':
        pressure,
        'L':
        M * langmuirKs[i] * pressure / (1.0 + langmuirKs[i] * pressure)
    }) for i in range(3)
]

# Use pyIAST to fit Lanmguir models to the data, then plot fits

# In[4]:

isotherms = [
    pyiast.ModelIsotherm(
        dfs[i], pressure_key='P', loading_key='L', model='Langmuir')
    for i in range(3)
]

for i in range(len(isotherms)):
    isotherms[i].print_params()
    pyiast.plot_isotherm(isotherms[i])

# Plot synthetic data all in one plot for paper

# In[5]:

p_plot = np.logspace(-3, np.log10(11))  # for plotting

fig = plt.figure(facecolor='w')
for i in range(len(isotherms)):
    plt.scatter(dfs[i]['P'], dfs[i]['L'], color=colors[i], s=50, label=None)
    plt.plot(
        p_plot,
        M * langmuirKs[i] * p_plot / (1.0 + langmuirKs[i] * p_plot),
        color=colors[i],
        linewidth=2,
        label=r'$N_%s(P) = \frac{%d P}{1+%dP}$' %
        (component_names[i], langmuirKs[i], langmuirKs[i]))

plt.xlim([-.05 * 10, 1.05 * 10])
plt.ylim([-.05 * M, M * 1.05])

plt.xlabel('Pressure (bar)')
plt.ylabel('Gas uptake (mmol/g)')

plt.legend(loc='lower right')

plt.tight_layout()
plt.savefig(
    'pure_component_Langmuir.png',
    format='png',
    dpi=300,
    facecolor=fig.get_facecolor())
plt.show()

# ## Compare pyIAST predicted component loadings to that of competitive Langmuir

# Let us consider a tertiary mixture of components 0, 1, and 2 above at a total pressure of `total_pressure` bar.

# In[6]:

total_pressure = 1.0

# We will explore gas phase composition space ($\{y_i\}$) by generating random compositions and checking that they are within the triangle. We do not want to get too close to a pure phase boundary becuase of numerical instability, so we keep a distance `dx` away from pure phases. We will perform `num_tests` tests.

# In[15]:

dx = 0.0001
num_tests = 100

# Generate the compositions and store in list `compositions`

# In[16]:

compositions = []
test_no = 0
while test_no < num_tests:
    # generate random compoisitions
    y1 = np.random.uniform(dx, 1.0 - dx)
    y2 = np.random.uniform(dx, 1.0 - dx)
    y3 = 1.0 - y2 - y1
    # check that composition is within the triangle
    if y3 < dx:
        continue
    # viable composition
    compositions.append([y1, y2, y3])
    # keep generating until we have num_tests
    test_no += 1

# Next, we assert that pyIAST gives the same result as the competitive Langmuir isotherm for each of these compositions.

# Function to compute loading according to competitive Langmuir

# In[17]:


def competitive_langmuir_loading(partial_pressures, i):
    """
    Calculate loading of component i according to competitive Langmuir
    """
    return M * langmuirKs[i] * partial_pressures[i] / (
        1.0 + np.dot(langmuirKs, partial_pressures))


# Function to compute loading according to pyIAST

# In[10]:


def iast_loading(partial_pressures, i):
    """
    Calculate loading of component i according to IAST
    
    partial_pressures: Array, partial pressures of each component
    i: component in the mixture
    """
    component_loadings = pyiast.iast(partial_pressures, isotherms)
    return component_loadings[i]


# Loop over compositions, assert pyIAST agrees with competitive Langmuir for each component. If this runs, then there is agreement!

# In[14]:

for i in range(num_tests):
    partial_pressure = np.array(compositions[i]) * total_pressure
    # for each component...
    for c in range(len(langmuirKs)):
        np.testing.assert_almost_equal(
            competitive_langmuir_loading(partial_pressure, c),
            iast_loading(partial_pressure, c),
            decimal=4)

# ### This is using a custom library to plot the phase diagrams for the paper.

# Use ternary to plot phase diagram
# https://github.com/marcharper/python-ternary

# In[19]:

import ternary
scale = 10  # resolution in triangle
axis_colors = {'l': colors[1], 'r': colors[0], 'b': colors[2]}
cmaps = ["Blues", "Greens", "Reds"]
iast_or_lang = 'lang'

for c in range(3):
    if iast_or_lang == 'lang':
        f = lambda p: competitive_langmuir_loading(p, c)
    else:
        f = lambda p: iast_loading(p, c)

    # loop over component
    fig, ax = plt.subplots(facecolor='w')
    ax.axis("off")
    figure, tax = ternary.figure(ax=ax, scale=scale)

    tax.heatmapf(
        f,
        boundary=False,
        style="hexagonal",
        cmap=plt.cm.get_cmap(cmaps[c]),
        vmax=M,
        vmin=0.0,
        cbarlabel="%s uptake (mmol/g)" % component_names[c])

    tax.boundary(linewidth=2.0, color_dict=axis_colors)

    tax.left_axis_label("$p_1$ (bar)", color=axis_colors['l'], offset=0.16)
    tax.right_axis_label("$p_0$ (bar)", color=axis_colors['r'], offset=0.16)
    tax.bottom_axis_label("$p_2$ (bar)", color=axis_colors['b'], offset=-0.06)

    tax.gridlines(
        color="blue",
        multiple=1,
        linewidth=2,
        horizontal_kwargs={'color': axis_colors['b']},
        left_kwargs={'color': axis_colors['l']},
        right_kwargs={'color': axis_colors['r']},
        alpha=0.7)  # Every 5th gridline, can be a float

    tax.ticks(
        axis='rlb',
        linewidth=1,
        locations=np.arange(scale + 1),
        clockwise=True,
        color_dict=axis_colors,
        ticks=["%.1f" % (1.0 - 1.0 * i / scale) for i in range(scale + 1)],
        offset=0.03)
    tax.clear_matplotlib_ticks()

    tax._redraw_labels()
    # if iast_or_lang == 'iast':
    #     tax.set_title("IAST uptake, component %d" % c, y=1.08, fontsize=14)
    # if iast_or_lang == 'lang':
    #     tax.set_title("Competitive Langmuir uptake, component %d" % c, y=1.08, fontsize=14)
    plt.tight_layout()
    if iast_or_lang == 'iast':
        plt.savefig(
            "Tertiary_diagram_IAST_component_%d.png" % c,
            format='png',
            dpi=300,
            facecolor=fig.get_facecolor())
    if iast_or_lang == 'lang':
        plt.savefig(
            "Tertiary_diagram_Langmuir_component_%d.png" % c,
            format='png',
            dpi=300,
            facecolor=fig.get_facecolor())
    tax.show()

# In[ ]:

# coding: utf-8 # # Test pyIAST for match with competitive Langmuir model # In the case that the pure-component isotherms $N_{i,pure}(P)$ follow the Langmuir model with the same saturation loading $M$: # # $N_{i,pure} = M \frac{K_iP}{1+K_iP},$ # # The mixed gas adsorption isotherm follows the competitive Langmuir isotherm: # # $N_i = M \frac{K_i p_i}{1 + \sum_j K_jp_j},$ # # where $p_i$ is the partial pressure of component $i$. Here, we generate synthetic pure-component adsorption isotherm data and confirm that pyIAST agrees with the competitive Langmuir isotherm for 3 components. # In[1]: # for representing each component # ## Generate synthetic pure-component isotherm data, fit Langmuir models to them. # Model parameters ($M$, $\{K_i\}$) # In[2]: # K_i # Generate data according to Langmuir model, store in list of Pandas DataFrames # In[3]: # Use pyIAST to fit Lanmguir models to the data, then plot fits # In[4]: # Plot synthetic data all in one plot for paper # In[5]: # for plotting # ## Compare pyIAST predicted component loadings to that of competitive Langmuir # Let us consider a tertiary mixture of components 0, 1, and 2 above at a total pressure of `total_pressure` bar. # In[6]: # We will explore gas phase composition space ($\{y_i\}$) by generating random compositions and checking that they are within the triangle. We do not want to get too close to a pure phase boundary becuase of numerical instability, so we keep a distance `dx` away from pure phases. We will perform `num_tests` tests. # In[15]: # Generate the compositions and store in list `compositions` # In[16]: # generate random compoisitions # check that composition is within the triangle # viable composition # keep generating until we have num_tests # Next, we assert that pyIAST gives the same result as the competitive Langmuir isotherm for each of these compositions. # Function to compute loading according to competitive Langmuir # In[17]: Calculate loading of component i according to competitive Langmuir # Function to compute loading according to pyIAST # In[10]: Calculate loading of component i according to IAST          partial_pressures: Array, partial pressures of each component     i: component in the mixture # Loop over compositions, assert pyIAST agrees with competitive Langmuir for each component. If this runs, then there is agreement! # In[14]: # for each component... # ### This is using a custom library to plot the phase diagrams for the paper. # Use ternary to plot phase diagram # https://github.com/marcharper/python-ternary # In[19]: # resolution in triangle # loop over component # Every 5th gridline, can be a float # if iast_or_lang == 'iast': #     tax.set_title("IAST uptake, component %d" % c, y=1.08, fontsize=14) # if iast_or_lang == 'lang': #     tax.set_title("Competitive Langmuir uptake, component %d" % c, y=1.08, fontsize=14) # In[ ]: