def __init__(self,
f,
xmin=-1,
xmax=1,
ymin=-1,
ymax=1,
precision=50,
is3d=False,
newfig=True,
colorbar=False,
cblabel=None):
""" :key precision: how many steps along every dimension """
if isinstance(f, FunctionEnvironment):
assert f.xdim == 2
self.f = lambda x, y: f(array([x, y]))
elif isclass(f) and issubclass(f, FunctionEnvironment):
tmp = f(2)
self.f = lambda x, y: tmp(array([x, y]))
else:
self.f = f
self.precision = precision
self.is3d = is3d
self.colorbar = colorbar
self.cblabel = cblabel
self.xs = r_[xmin:xmax:self.precision * 1j]
self.ys = r_[ymin:ymax:self.precision * 1j]
self.zs = self._generateValMap()
if newfig or self.is3d:
self.fig = figure()
if self.is3d:
import matplotlib.axes3d as p3
self.fig = p3.Axes3D(self.fig) #@UndefinedVariable
def _plot3D(cls,
plot_var_value_ls,
plot_var_name_ls,
output_fname_prefix,
picker_function=on_click_showing_passingdata):
import pylab
import matplotlib.axes3d as p3
pylab.clf()
fig = pylab.figure()
fig.canvas.mpl_connect('pick_event', picker_function)
ax = p3.Axes3D(fig)
# plot3D requires a 1D array for x, y, and z
# ravel() converts the 100x100 array into a 1x10000 array
#ax.plot3D(plot_var_value_ls[0], plot_var_value_ls[1], plot_var_value_ls[2])
ax.scatter3D(plot_var_value_ls[0],
plot_var_value_ls[1],
plot_var_value_ls[2],
picker=5)
ax.set_xlabel(plot_var_name_ls[0])
ax.set_ylabel(plot_var_name_ls[1])
ax.set_zlabel(plot_var_name_ls[2])
#fig.add_axes(ax)
pylab.savefig('%s.png' % output_fname_prefix, dpi=100)
pylab.savefig('%s.svg' % output_fname_prefix, dpi=100)
pylab.show()
def wireframeDrawAgent(self, method, fig=None):
import matplotlib.axes3d as p3
if fig == None:
fig = figure()
ax = p3.Axes3D(fig)
def do(pos, p):
if len(pos) < 2:
return None
figure(fig.number)
x, y, z = method(array(pos).transpose())
if p:
#p._x=x
#p._y=y
#p._y=z
#draw()
#cla()
gca().collections.remove(p)
p = ax.plot_wireframe(x, y, z)
show()
else:
p = ax.plot_wireframe(x, y, z)
show()
figure(self.fig.number)
return p
return do
def mplot3d(f, var1, var2, show=True):
"""
Plot a 3d function using matplotlib/Tk.
"""
import warnings
warnings.filterwarnings("ignore", "Could not match \S")
try:
import pylab as p
import matplotlib.axes3d as p3
except ImportError:
raise ImportError("Matplotlib is required to use mplot3d.")
x, y, z = sample(f, var1, var2)
fig = p.figure()
ax = p3.Axes3D(fig)
#ax.plot_surface(x,y,z) #seems to be a bug in matplotlib
ax.plot_wireframe(x, y, z)
ax.set_xlabel('X')
ax.set_ylabel('Y')
ax.set_zlabel('Z')
if show:
p.show()
def setData(self, data, current=None):
try:
if self.__initialise:
# u and v are parametric variables.
# u is an array from 0 to 2*pi, with 100 elements
u = r_[0:2 * pi:100j]
# v is an array from 0 to 2*pi, with 100 elements
v = r_[0:pi:100j]
# x, y, and z are the coordinates of the points for plotting
# each is arranged in a 100x100 array
self.__x = 10 * outer(cos(u), sin(v))
self.__y = 10 * outer(sin(u), sin(v))
self.__z = 10 * outer(ones(size(u)), cos(v))
self.__fig = p.figure()
self.__ax = p3.Axes3D(self.__fig)
self.__ax.plot_wireframe(self.__x, self.__y, self.__z)
self.__initialise = 0
if self.__i:
self.__ax.set_xlabel(
'alternating labels to show incoming data')
self.__i = 0
else:
self.__ax.set_xlabel('')
self.__i = 1
# redraw the plot
p.draw()
except:
raise "Something went wrong when setData was called"
def plot_data(summary, outliers):
""" REDUNDANT (more or less)"""
#relmag = clip(data['mag3']/data['Vmag'], 0, 20)
summary[:, 0] = from_deg(summary[:, 0])
X, Y = from_polar(summary['AVGR'], summary['ANGLE'])
X += c_x
Y += c_y
out_X, out_Y = from_polar(outliers['r'], outliers['theta'])
out_X += c_x
out_Y += c_y
fig = figure()
ax = p3.Axes3D(fig)
#ax.scatter3D(data['X'], data['Y'], relmag, c=relmag)
#ax.scatter3D(data['X'], data['Y'], relmag, c=data['time'])
#ax.scatter3D(out_X, out_Y, outliers[:,0], c=outliers[:,3])
ax.scatter3D(outliers['time'], out_X, out_Y, c=outliers['mag3'])
#ax.plot3D(X, Y, summary[:,2], c='k')#, c=summary[:,2])
#ax.plot3D(X, Y, summary[:,2] + 2.5*summary[:,3], c='r') #, c=summary[:,2])
#ax.plot3D(X, Y, summary[:,2] - 2.5*summary[:,3], c='r')#, c=summary[:,2])
#scatter(data[2], data[3], c=relmag, faceted=False)
show()
def scatter3dDrawAgent(self, method, fig=None):
import matplotlib.axes3d as p3
if fig == None:
fig = figure()
ax = p3.Axes3D(fig)
def do(pos, p):
if len(pos) < 2:
return None
figure(fig.number)
x, y, z = method(array(pos).transpose())
if p:
#p._x=ravel(x)
#p._y=ravel(y)
#p._y=ravel(z)
#draw()
#cla()
gca().collections.remove(p._wrapped)
del p
p = ax.scatter3D(ravel(x), ravel(y), ravel(z))
show()
else:
p = ax.scatter3D(ravel(x), ravel(y), ravel(z))
show()
figure(self.fig.number)
return p
return do
def plotCurves(self, showSamples=False, force2D=True):
from pylab import clf, hold, plot, fill, title, gcf, pcolor, gray
if not self.calculated:
self._calculate()
if self.indim == 1:
clf()
hold(True)
if showSamples:
# plot samples (gray)
for _ in range(5):
plot(self.testx,
self.pred_mean + random.multivariate_normal(
zeros(len(self.testx)), self.pred_cov),
color='gray')
# plot training set
plot(self.trainx, self.trainy, 'bx')
# plot mean (blue)
plot(self.testx, self.pred_mean, 'b', linewidth=1)
# plot variance (as "polygon" going from left to right for upper half and back for lower half)
fillx = r_[ravel(self.testx), ravel(self.testx[::-1])]
filly = r_[self.pred_mean + 2 * diag(self.pred_cov),
self.pred_mean[::-1] - 2 * diag(self.pred_cov)[::-1]]
fill(fillx, filly, facecolor='gray', edgecolor='white', alpha=0.3)
title('1D Gaussian Process with mean and variance')
elif self.indim == 2 and not force2D:
from matplotlib import axes3d as a3
fig = gcf()
fig.clear()
ax = a3.Axes3D(fig) #@UndefinedVariable
# plot training set
ax.plot3D(ravel(self.trainx[:, 0]), ravel(self.trainx[:, 1]),
ravel(self.trainy), 'ro')
# plot mean
(x, y, z) = [
m.reshape(sqrt(len(m)), sqrt(len(m)))
for m in (self.testx[:, 0], self.testx[:, 1], self.pred_mean)
]
ax.plot_wireframe(x, y, z, colors='gray')
return ax
elif self.indim == 2 and force2D:
# plot mean on pcolor map
gray()
# (x, y, z) = map(lambda m: m.reshape(sqrt(len(m)), sqrt(len(m))), (self.testx[:,0], self.testx[:,1], self.pred_mean))
m = floor(sqrt(len(self.pred_mean)))
pcolor(self.pred_mean.reshape(m, m)[::-1, :])
else:
print("plotting only supported for indim=1 or indim=2.")
def plotQpoints():
"""Plots the Qpoints used for phonon calculation."""
import pylab as pl
import matplotlib.axes3d as p3
qpoints, weights = parseQpoints()
fig = pl.figure()
ax = p3.Axes3D(fig)
ax.scatter3D(qpoints[:, 0], qpoints[:, 1], qpoints[:, 2])
ax.set_xlabel('X')
ax.set_ylabel('Y')
ax.set_zlabel('Z')
pl.show()
def plot_outlier_spiral(outliers):
"""
Plot x vs y vs time for a set of outliers. Colour points by mag3.
"""
out_X, out_Y = from_polar(outliers['r'], outliers['theta'])
out_X += c_x
out_Y += c_y
fig = figure()
ax = p3.Axes3D(fig)
#ax.scatter3D(outliers['time'], out_X, out_Y, c=outliers['mag3'])
ax.scatter3D(outliers['time'], out_X, out_Y, c=outliers['time'])
show()
def plotQpoints(qpoints):
"""Plots the q-points used for phonon calculation.
The q-points can be parsed from the Phon output with:
>>> qpoints, weights = parseQpoints(filename='QPOINTS')"""
import pylab as pl
import matplotlib.axes3d as p3
fig = pl.figure()
ax = p3.Axes3D(fig)
ax.scatter3D(qpoints[:,0],qpoints[:,1],qpoints[:,2])
ax.set_xlabel('X')
ax.set_ylabel('Y')
ax.set_zlabel('Z')
pl.show()
def plot_particles(particles, name_of_the_figure):
if HAS_MATPLOTLIB:
print "plotting the data"
figure = pyplot.figure(figsize=(40, 40))
plots = map(lambda x: figure.add_subplot(4, 4, x + 1), range(4 * 4))
index = 0
for data in particles.history:
if index > 15:
break
x_values = data.x.value_in(units.parsec)
y_values = data.y.value_in(units.parsec)
mass_values = data.mass.value_in(units.MSun)
sizes = mass_values * 10.0
plots[index].scatter(x_values, y_values, marker='o', s=sizes)
index += 1
for plot in plots:
plot.set_xlim(-2.0, 2.0)
plot.set_ylim(-2.0, 2.0)
figure.savefig(name_of_the_figure)
if False:
from matplotlib import axes3d
figure = pyplot.figure()
axes_3d = axes3d.Axes3D(figure)
positions = particles.get_values_of_attribute('position')
xs = numpy.array([
position.x.value_in(units.lightyear) for position in positions
])
ys = numpy.array([
position.y.value_in(units.lightyear) for position in positions
])
zs = numpy.array([
position.z.value_in(units.lightyear) for position in positions
])
# print xs, yz, zs
plot = axes_3d.scatter(xs, ys, zs)
axes_3d.set_xlim(-10.0, 10.0)
axes_3d.set_ylim(-10.0, 10.0)
axes_3d.set_zlim(-10.0, 10.0)
figure.savefig("3d_" + name_of_the_figure)
def Hem_scatter(x, y, z, t=None, cmap=pylab.cm.jet):
fig = pylab.figure()
ax = axes3d.Axes3D(fig)
if t == None:
ax.scatter3D(x, y, z)
else:
ax.scatter3D(x, y, z, c=t, cmap=cmap)
ax.set_xlabel('x')
ax.set_ylabel('y')
ax.set_zlabel('z')
ax.set_zlim(0, 2)
# elev, az
ax.view_init(10, -80)
def _plot3D(self, star, data):
fig = p.figure(1)
if fig.axes:
ax = fig.axes[0]
else:
ax = p3.Axes3D(fig)
ax.set_xlabel(self.x)
ax.set_ylabel(self.y)
ax.set_zlabel(self.z)
#print data
c, s = self._getcs(data)
#print "plotting"
ax.scatter3D(data[self.x],
data[self.y],
data[self.z],
c=c,
s=s,
faceted=False)
def _test_plot():
try:
import pylab
except ImportError:
pylab = False
if pylab:
pylab.ion()
import matplotlib.axes3d as p3
# Create points
u = r_[0:2 * pi:100j]
v = r_[0:pi:100j]
x = 10 * outer(cos(u), sin(v))
y = 10 * outer(sin(u), sin(v))
z = 10 * outer(ones(size(u)), cos(v))
points = transpose(vstack((x.flat, y.flat, z.flat)))
hull_ = asarray([(0, 0, 0), (0, 0, 1), (-10, 0, 0), (-10, 0, 1),
(-10, -10, 0), (-10, -10, 1), (0, -10, 0),
(0, -10, 1)])
# Plot full surface
ax = p3.Axes3D(pylab.figure())
ax.plot_surface(x, y, z)
# Plot slice/hull
x_, y_, z_ = map(squeeze, hsplit(hull_, 3))
ax.scatter3d(x_, y_, z_, color='g')
s = nonzero(z_ == 0)
x, y, z = x_[s].tolist(), y_[s].tolist(), z_[s].tolist()
x.append(x[0])
y.append(y[0])
z.append(z[0])
ax.plot3D(x, y, z, 'g-')
ax.plot3D(x, y, ones(len(z)), 'g-')
# Plot overlap
x, y, z = map(squeeze, hsplit(points[nonzero(inside(hull_, points))],
3))
ax.scatter3d(x, y, z, color='r')
pylab.draw()
pylab.savefig('hull3d.png')
def trplot(r, name=''):
'''
Plot a rotation as a set of axes aligned with the x, y and z
directions of a frame rotated by C{r}.
'''
if type(r) is matrix:
q = quaternion(r)
elif isinstance(r, quaternion):
q = r
else:
raise ValueError
x = q * mat([1, 0, 0])
y = q * mat([0, 1, 0])
z = q * mat([0, 0, 1])
fig = p.figure()
ax = p3.Axes3D(fig)
ax.plot3d([0, x[0, 0]], [0, x[0, 1]], [0, x[0, 2]], color='red')
ax.plot3d([0, y[0, 0]], [0, y[0, 1]], [0, y[0, 2]], color='green')
ax.plot3d([0, z[0, 0]], [0, z[0, 1]], [0, z[0, 2]], color='blue')
p.show()
ax.set_ylabel('y')
ax.set_zlabel('z')
# elev, az
ax.view_init(10, -80)
n, k = 1000, 15
x, y, z, t = s_distr(n, hole=False)
data = mdp.numx.array([x, y, z]).T
lle_projected_data = mdp.nodes.LLENode(k, output_dim=2)(data)
#plot input in 3D
fig = pylab.figure(1, figsize=(6, 4))
pylab.clf()
ax = axes3d.Axes3D(fig)
ax.scatter3D(x, y, z, c=t, cmap=pylab.cm.jet)
ax.set_xlim(-2, 2)
ax.view_init(10, -80)
pylab.draw()
pylab.savefig('s_shape_3D.png')
#plot projection in 2D
pylab.clf()
projection = lle_projected_data
pylab.scatter(projection[:,0],\
projection[:,1],\
c=t,cmap=pylab.cm.jet)
pylab.savefig('s_shape_lle_proj.png')
# ### with hole
def print_accessibility(self,threshold=0.15,access='total'):
'''Plot the influence of the accessibility on dielectric constant
It does it only for residues which nrmsd is below the threshold'''
if access=='total':
colomn=-3
elif access=='backbone':
colomn=-2
elif access=='side chain':
colomn=-1
else:
print
print 'Usage: accessibility could take only following values:'
print 'total'
print 'background'
print 'side chain'
os._exit(0)
dir_name=os.path.join(os.getcwd(),'figures/')
file_name='%saccessibility_%s.out' %(dir_name,self.pdb)
if not os.path.isfile(file_name):
self.accessibility()
if not os.path.isdir(os.path.join(os.getcwd(),'figures/')):
os.system('mkdir figures')
dir_name=os.path.join(os.getcwd(),'figures/')
fd=open('%saccessibility_%s.out' %(dir_name,self.pdb),'r')
lines=fd.readlines()
fd.close()
acc_total={}
acc_side={}
acc_back={}
plot2D={}
plot2D_1={}
for line in lines:
line=string.strip(line)
num=string.split(line)[3]
residue='A:'+string.zfill(num,4)
acc_total[residue]=float(string.split(line)[-3])
acc_back[residue]=float(string.split(line)[-2])
acc_side[residue]=float(string.split(line)[-1])
for residue in self.residues:
if (residue in self.ultimate_distance.keys()) and (self.ultimate_distance[residue]<=threshold):
if access=='total':
acc=acc_total[residue]
elif access=='backbone':
acc=acc_back[residue]
elif access=='side chain':
acc=acc_side[residue]
plot2D[acc]=self.ultimate_diel[residue]
if self.ultimate_distance[residue]<=threshold/2:
plot2D_1[acc]=self.ultimate_diel[residue]
clf()
figure(num=1,dpi=400,figsize=(10,5),frameon=False)
grid(True)
hold(True)
xlabel('%s access.[A^2]'%access)
ylabel('effective dielectric constant')
plot(plot2D.keys(),plot2D.values(),'bo',label='%4s<NRMSD<=%4s'%(str(threshold/2),str(threshold)))
plot(plot2D_1.keys(),plot2D_1.values(),'ro',label='NRMSD<=%4s'%str(threshold/2))
file_name=dir_name+'%s_accessibility_vs_diel.png'%access
legend()
savefig(file_name)
#3D plot
X=[]
Y=[]
Z=[]
X1=[]
Y1=[]
Z1=[]
for residue in self.residues:
if (residue in self.ultimate_distance.keys()) and (self.ultimate_distance[residue]<=threshold):
if self.ultimate_distance[residue]<=threshold/2:
X1.append(acc_back[residue])
Z1.append(self.ultimate_diel[residue])
else:
X.append(acc_back[residue])
Z.append(self.ultimate_diel[residue])
interactions=[]
for titgroup in self.titgroups:
if (titgroup[:6] in self.ultimate_distance.keys()):
if (titgroup[-3:]=='HIS') or (titgroup[-3:]=='ASP') or (titgroup[-3:]=='GLU'):
diel=self.ultimate_diel[residue]
interactions.append(self.dict_CS[diel][residue][titgroup])
interactions.sort()
for titgroup in self.titgroups:
if interactions[0]==self.dict_CS[diel][residue][titgroup]:
if self.ultimate_distance[residue]<=threshold/2:
Y1.append(acc_side[titgroup[:6]])
else:
Y.append(acc_side[titgroup[:6]])
break
clf()
import matplotlib.axes3d as p3
fig=figure(num=1,dpi=400,figsize=(10,5),frameon=False)
ax = p3.Axes3D(fig)
ax.scatter3D(array(X),array(Y),array(Z),color='b')
ax.scatter3D(array(X1),array(Y1),array(Z1),color='r')
ax.set_xlabel('back access residue')
ax.set_ylabel('side chain access titgroup')
ax.set_zlabel('effective diel')
file_name=dir_name+'3Daccessibility_vs_diel.png'
savefig(file_name)
def display_heat_diamond(state_list, sample_size):
import pylab as p
import matplotlib.axes3d as p3
#--- Get rid of the first bit if we don't need it, and turn -1 into 0
list = prep_list(state_list, False)
#--- First build the diamond
diamond1 = []
diamond2 = []
size = len(list[0]) + 1
diamond1.append(float(size) / 2.0)
diamond2.append(float(size) / 2.0)
for i in range(1, (size)):
width = minimum(i, (size - i))
diamond1.append((float(size) / float(2)) + float(width))
diamond2.append((float(size) / float(2)) - float(width))
diamond1.append(float(size) / float(2))
diamond2.append(float(size) / float(2))
#plot(diamond1, 'b')
#plot(diamond2, 'b')
#--- Now build the heat map
#-- Init the grid
grid = []
for i in range(size):
grid.append([])
for j in range(size):
grid[i].append(0)
#-- Fill in the grid
for state in list:
x = getX(state)
y = int(getY(state))
#print "(" + str(getX(state)) + "," + str(getY(state)) + ")"
#print str(x) + "," + str(y)
grid[x][y] += float(1) / float(len(list))
#for row in range(len(grid)):
# for col in range(len(grid[0])):
# print grid[row][col],
# print "\n",
data = []
path_x = []
path_y = []
path_z = []
for row in range(len(grid)):
for col in range(len(grid[0])):
data.append((col, row, grid[row][col]))
x_step = 1 / float(len(grid[0]))
y_step = 1 / float(len(grid))
X, Y = meshgrid(arange(0, 1.0, x_step), arange(0, 1.0, y_step))
Z = zeros((len(Y), len(X)), 'Float32')
for d in data:
x, y, z = d
ix = int(x)
iy = int(y)
Z[iy, ix] = z
fig = p.figure()
ax = p3.Axes3D(fig)
ax.plot_wireframe(X, Y, Z)
ax.set_xlabel('X')
ax.set_ylabel('Y')
ax.set_zlabel('probability')
p.show()
phi = linspace(0, 2 * pi, 50)
theta = linspace(-pi / 2, pi / 2, 200)
ax = []
ay = []
az = []
R = 1.0
for t in theta:
polar = float(t)
for k in phi:
azim = float(k)
sph = special.sph_harm(0, 5, azim, polar) # Y(m,l,phi,theta)
modulation = 0.2 * abs(sph)
r = R * (1 + modulation)
x = r * cos(polar) * cos(azim)
y = r * cos(polar) * sin(azim)
z = r * sin(polar)
# print z
# print x,y,z
ax.append(x)
ay.append(y)
az.append(z)
fig = p.figure()
f = p3.Axes3D(fig)
f.set_xlabel('X')
f.set_ylabel('Y')
f.set_zlabel('Z')
f.scatter3D(ax, ay, az)
p.show()
#!/usr/bin/env python
from numpy import arange, cos, linspace, ones, pi, sin, outer
import pylab
import matplotlib.axes3d as axes3d
fig = pylab.gcf()
ax3d = axes3d.Axes3D(fig)
plt = fig.axes.append(ax3d)
delta = pi / 199.0
u = arange(0, 2 * pi + (delta * 2), delta * 2)
v = arange(0, pi + delta, delta)
x = outer(cos(u), sin(v))
y = outer(sin(u), sin(v))
z = outer(ones(u.shape), cos(v))
#ax3d.plot_wireframe(x,y,z)
surf = ax3d.plot_surface(x, y, z)
surf.set_array(linspace(0, 1.0, len(v)))
ax3d.set_xlabel('X')
ax3d.set_ylabel('Y')
ax3d.set_zlabel('Z')
pylab.show()
#pylab.savefig('simple3d.svg')
