Visualization

This page contains various functions to visualize functions.

Plot_1D

Example

Below, we plot the enthalpy, entropy, and Gibbs energy of a water molecule as a function of temperature at 1 bar and 10 bar.

import numpy as np
from pmutt import plot_1D
from pmutt.examples import H2O_statmech
from matplotlib import pyplot as plt

T = np.linspace(300., 500.) # K
fig1, ax1 = plot_1D(H2O_statmech, x_name='T', x_values=T,
                    methods=('get_H', 'get_S', 'get_G'),
                    get_H_kwargs={'units':'kcal/mol'},
                    get_S_kwargs={'units':'cal/mol/K'},
                    get_G_kwargs={'units': 'kcal/mol'})

# Passing the figure and ax arguments superimpose the plots
fig1, ax1 = plot_1D(H2O_statmech, x_name='T', x_values=T,
                    P=10., methods=('get_H', 'get_S', 'get_G'),
                    get_H_kwargs={'units':'kcal/mol'},
                    get_S_kwargs={'units':'cal/mol/K'},
                    get_G_kwargs={'units': 'kcal/mol'},
                    figure=fig1, ax=ax1)

# Add legend to matplotlib axes
ax1[2].legend(['1 bar', '10 bar'])
ax1[0].set_ylabel('H (kcal/mol)')
ax1[1].set_ylabel('S (cal/mol/K)')
ax1[2].set_ylabel('G (kcal/mol)')
plt.show()

Plot_2D

Below, we plot the enthalpy, entropy, and Gibbs energy of a water molecule as a function of temperature and pressure.

Example

import numpy as np
from pmutt import plot_2D
from pmutt.examples import H2O_statmech
from matplotlib import pyplot as plt

T = np.linspace(300., 500.) # K
P = np.logspace(-3, 3) # bar

fig1, ax1, c1, cbar1 = plot_2D(H2O_statmech,
                               x1_name='T', x1_values=T,
                               x2_name='P', x2_values=P,
                               methods=('get_H', 'get_S', 'get_G'),
                               get_H_kwargs={'units':'kcal/mol'},
                               get_S_kwargs={'units':'cal/mol/K'},
                               get_G_kwargs={'units': 'kcal/mol'})
plt.show()