In [1]:

    

%pylab inline
from IPython.html.widgets import interact, interactive, fixed
from IPython.html import widgets
from IPython.display import clear_output, display, HTML


    

    




Populating the interactive namespace from numpy and matplotlib

In [140]:

    

def dihedral_angles(distance):
    distance = float(distance)
    figure(figsize=[11,5])
    backbone = 4
    data = loadtxt('data/COLVAR_1EX6')
    data1 = loadtxt('data/COLVAR_4F4J')
    phi=[]
    psi=[]
    ax = plt.subplot(121)
    ax.axhline(linewidth=.5, color='black')
    ax.axvline(linewidth=.5, color='black')
    for x in data:
        if x[1]*10 < distance and x[1]*10 > (distance - 0.1):
            phi.append(x[11+backbone]*180/pi)
            psi.append(x[2+backbone]*180/pi)
    ax.plot(phi,psi, '+')
    axis([-180,180,-180,180])
    
    print str(distance-.1) + (' --- ') + str(distance)

    phi=[]
    psi=[]
    ax2 = plt.subplot(122)
    ax2.axhline(linewidth=.5, color='black')
    ax2.axvline(linewidth=.5, color='black')
    for x in data1:
        if x[1]*10 < distance and x[1]*10 > (distance - 0.1):
            phi.append(x[11+backbone]*180/pi)
            psi.append(x[2+backbone]*180/pi)
    ax2.plot(phi,psi, 'r+')
    axis([-180,180,-180,180])
    plt.show()


    

In [140]:

    

def dihedral_angles(distance):
    distance = float(distance)
    figure(figsize=[11,5])
    backbone = 4
    data = loadtxt('data/COLVAR_1EX6')
    data1 = loadtxt('data/COLVAR_4F4J')
    phi=[]
    psi=[]
    ax = plt.subplot(121)
    ax.axhline(linewidth=.5, color='black')
    ax.axvline(linewidth=.5, color='black')
    for x in data:
        if x[1]*10 < distance and x[1]*10 > (distance - 0.1):
            phi.append(x[11+backbone]*180/pi)
            psi.append(x[2+backbone]*180/pi)
    ax.plot(phi,psi, '+')
    axis([-180,180,-180,180])
    
    print str(distance-.1) + (' --- ') + str(distance)

    phi=[]
    psi=[]
    ax2 = plt.subplot(122)
    ax2.axhline(linewidth=.5, color='black')
    ax2.axvline(linewidth=.5, color='black')
    for x in data1:
        if x[1]*10 < distance and x[1]*10 > (distance - 0.1):
            phi.append(x[11+backbone]*180/pi)
            psi.append(x[2+backbone]*180/pi)
    ax2.plot(phi,psi, 'r+')
    axis([-180,180,-180,180])
    plt.show()


    

In [145]:

    

interact(dihedral_angles, distance = (17.,21.))#distance=u'17.5')


    

    




17.4 --- 17.5






    

In [146]:

    

interact(dihedral_angles, distance = (17.,21.))#distance=u'17.5')


    

    




18.6 --- 18.7






    

In [ ]: