def prepareposfiles(Input, base):
bp_folder = '%spositions_bp/' % Input['systempath']
os.mkdir(bp_folder)
filelist = bf.lookupfiles(path=Input['folder_snapshot_data'],
filechr='Wigner')
for file_ in filelist:
filename = '%s%s' % (Input['folder_snapshot_data'], file_)
f = open(filename, 'r')
xml.ReadHeader(f)
if base is True:
positions = xml.ReadCoordinates(f, Input['BASEparticles'])
else:
positions = xml.ReadCoordinates(f, Input['ALLparticles'])
f.close()
bp_positions = positions + 0.5 * Input['BOXsize']
savename = '%s%s.dat' % (bp_folder, file_.strip('.xml'))
saveasdatfile(Input, bp_positions, savename, base)
def saveinputasdat(Input):
filename = '%sInputConfiguration.xml' % (Input['systempath'])
f = open(filename, 'r')
xml.ReadHeader(f)
positions = xml.ReadCoordinates(f, Input['ALLparticles'])
f.close()
bp_positions = positions + 0.5 * Input['BOXsize']
savename = '%sInputConfiguration.dat' % (Input['systempath'])
saveasdatfile(Input, bp_positions, savename)
def calculate_deviations(Input):
"""Calculates the deviations from the average particle site"""
filelist = bf.lookupfiles(path=Input['folder_snapshot_data'],
filechr='Wigner')
i = 0
for filename in filelist:
if int(filename.strip('Wigner').strip('.xml')) > 10000000:
filepath = '%s%s' % (Input['folder_snapshot_data'], filename)
f = open(filepath, 'r')
xml.ReadHeader(f)
positions = xml.ReadCoordinates(f, Input['ALLparticles'])
f.close()
if i == 0:
all_positions = np.reshape(positions, (1, len(positions), 3))
else:
positions = unfold_boundary_crossings(Input, all_positions,
positions, i)
positions = np.reshape(positions, (1, len(positions), 3))
all_positions = np.append(all_positions, positions, axis=0)
i += 1
average_positions = np.average(all_positions, axis=0)
deviations = np.std(np.sqrt(
np.sum(np.square(all_positions - average_positions), axis=2)),
axis=0)
filepath = '%sWigner.0099000000.xml' % (Input['folder_snapshot_data'])
f = open(filepath, 'r')
xml.ReadHeader(f)
positions = xml.ReadCoordinates(f, Input['ALLparticles'])
f.close()
positions = unfold_boundary_crossings(Input, all_positions, positions, i)
snapdeviations = np.sqrt(
np.sum(np.square(average_positions - positions), axis=1))
posanddev = np.zeros((Input['ALLparticles'], 8))
posanddev[:, :3] = average_positions
posanddev[:, 3] = deviations / Input['a']
posanddev[:, 4:7] = positions
posanddev[:, 7] = snapdeviations / Input['a']
head = '%-18s\t%-18s\t%-18s\t%-18s\t%-18s\t%-18s\t%-18s\t%-18s' % (
'x[sigma]', 'y[sigma]', 'z[sigma]', 'lindemann', 'snapx[sigma]',
'snapy[sigma]', 'snapz[sigma]', 'snapdev[sigma]')
savename = '%s%s.deviations' % (Input['folder_processed_data'],
Input['system'])
np.savetxt(savename, posanddev, fmt='%18.11e', header=head, delimiter='\t')
return positions, deviations
def calculate_potential_slice(Input, resolution, experimental=False):
filepath = '%sWigner.0099000000.xml' % (Input['folder_snapshot_data'])
if experimental is True:
filepath = '%sWigner.0000000025.xml' % (Input['folder_snapshot_data'])
f = open(filepath, 'r')
xml.ReadHeader(f)
positions = xml.ReadCoordinates(f, Input['BASEparticles'])
f.close()
coordinates, potential = potential_slice(Input, positions, resolution)
print coordinates
save_potential_field(Input, coordinates, potential)
def bondparameter_distance(Input):
filename = '%s%saveragebp.txt' % (Input['folder_processed_data'],
Input['system'])
data = np.genfromtxt(filename, delimiter='\t')
filename = '%s%s' % (Input['folder_snapshot_data'],
'Wigner.0099000000.xml')
f = open(filename, 'r')
xml.ReadHeader(f)
if base is True:
positions = xml.ReadCoordinates(f, Input['BASEparticles'])
f.close()
def Scatterplot3D(Input, data, images=None, show=False):
"""Plots particles in a 3D frame."""
if type(data) == str:
filename = '%s%s' % (Input['systempath'], data)
f = open(filename)
xml.ReadHeader(f)
positions = xml.ReadCoordinates(f, Input['ALLparticles'])
f.close()
else:
positions = data
# CHOOSING LIMITS
MinLim = np.zeros([3])
MaxLim = np.zeros([3])
Differences = np.zeros([3])
diff = 0
fig = plt.figure()
ax = fig.add_subplot(111, projection='3d')
ax.scatter(positions[:, 0], positions[:, 1], positions[:, 2], s=10)
if images is not None:
ax.plot(images[:, 0], images[:, 1], images[:, 2], color='r')
for i in range(3):
MinLim[i] = min(images[:, i]) - 0.1
MaxLim[i] = max(images[:, i]) + 0.1
Differences[i] = MaxLim[i] - MinLim[i]
if Differences[i] > diff:
diff = Differences[i]
ax.set_xlim(MinLim[0], MinLim[0] + diff)
ax.set_ylim(MinLim[1], MinLim[1] + diff)
ax.set_zlim(MinLim[2], MinLim[2] + diff)
else:
for i in range(3):
MinLim[i] = min(positions[:, i]) - 0.1
MaxLim[i] = max(positions[:, i]) + 0.1
Differences[i] = MaxLim[i] - MinLim[i]
if Differences[i] > diff:
diff = Differences[i]
ax.set_xlim(MinLim[0], MinLim[0] + diff)
ax.set_ylim(MinLim[1], MinLim[1] + diff)
ax.set_zlim(MinLim[2], MinLim[2] + diff)
ax.set_xlabel('X')
ax.set_ylabel('Y')
ax.set_zlabel('Z')
ax.axis('equal')
if show is True:
plt.show()
def prepareforvoro(Input):
voronoi_folder = '%spositions_voronoi/' % Input['systempath']
os.mkdir(voronoi_folder)
filelist = bf.lookupfiles(path=Input['folder_snapshot_data'],
filechr='Wigner')
for file_ in filelist:
filename = '%s%s' % (Input['folder_snapshot_data'], file_)
f = open(filename, 'r')
xml.ReadHeader(f)
Positions = xml.ReadCoordinates(f, Input['ALLparticles'])
f.close()
voronoiformat = np.concatenate(
(np.reshape(np.arange(1, Input['ALLparticles'] + 1),
(-1, 1)), Positions),
axis=1)
savename = '%s%s' % (voronoi_folder, file_.strip('.xml'))
format_ = ['%6d', '%.18e', '%.18e', '%.18e']
np.savetxt(savename, voronoiformat, fmt=format_, delimiter='\t')
def distancetointerstitials(Input):
"""Calculates the distance to the nearest interstitial for every particle"""
# Does take into account the boundaries
filename = '%sWigner.0099000000.xml' % (Input['folder_snapshot_data'])
f = open(filename, 'r')
xml.ReadHeader(f)
positions = xml.ReadCoordinates(f, Input['ALLparticles'])
f.close()
count = 0
list_ = [-1.0, 0.0, 1.0]
N_inter = np.ones(
(Input['BASEparticles'], Input['INTERparticles'])) * np.arange(
1, Input['INTERparticles'] + 1)
for x in list_:
for y in list_:
for z in list_:
transpose = np.array([x, y, z]) * Input['BOXsize']
transpose_array = np.ones([Input['BASEparticles'], 3
]) * transpose
base_transpose = positions[:Input[
'BASEparticles']] + transpose_array
distance_sub = cdist(base_transpose,
positions[Input['BASEparticles']:],
'euclidean')
if count == 0:
distance_collection = distance_sub
selection_collection = N_inter
else:
distance_collection = np.hstack((distances, distance_sub))
selection_collection = np.hstack((selection, N_inter))
distances = np.reshape(np.min(distance_collection, axis=1),
(-1, 1))
selection_index = np.nonzero(
np.equal(distance_collection, distances))
selection = np.reshape(selection_collection[selection_index],
(-1, 1))
count += 1
data = np.hstack((selection, distances))
savename = '%s%snearestinterstitial.dist' % (
Input['folder_processed_data'], Input['system'])
np.savetxt(savename, data, delimiter='\t')
def Sxy_operator(Input, cylR, sigma):
filename = '%sWigner.0000000030.xml' % (Input['folder_snapshot_data'])
f = open(filename, 'r')
xml.ReadHeader(f)
data = xml.ReadCoordinates(f, Input['BASEparticles'])
f.close()
#### tmp is a random frame (x,y,z)
#### Get rotation matrix:
#rotMat,fullMat = rotation_matrix(0.25*np.pi, [0, 1, 0], point=None)
#data = np.dot(data, rotMat) # This is where the magic happens
grid, S = Sxy(data, cylR, sigma)
x = np.reshape(grid[:, :, 0], (-1, 1))
y = np.reshape(grid[:, :, 1], (-1, 1))
sofq = np.reshape(S, (-1, 1))
output = np.concatenate((x, y, sofq), axis=1)
savename = '%s%ssofqsnapshot.txt' % (Input['folder_processed_data'],
Input['system'])
np.savetxt(savename, output, delimiter='\t')
def calculate_variation(Input, resolution):
"""Calculates the variation in the activation Energy"""
filelist = bf.lookupfiles(path=Input['folder_snapshot_data'],
filechr='Wigner')
filenumbers = np.zeros((len(filelist)))
i = 0
for filename in filelist:
filepath = '%s%s' % (Input['folder_snapshot_data'], filename)
f = open(filepath, 'r')
xml.ReadHeader(f)
positions = xml.ReadCoordinates(f, Input['BASEparticles'])
f.close()
coordinates, potential = potential_slice(Input, positions, resolution)
if i == 0:
all_potential = potential.reshape(
(1, len(potential), len(potential)))
else:
all_potential = np.append(all_potential,
potential.reshape(
(1, len(potential), len(potential))),
axis=0)
filenumber = int(filename.strip('Wigner.').strip('.xml'))
filenumbers[i] = filenumber
if i == 0:
save_potential_field(Input, coordinates, potential, 'testje')
i += 1
sorted_filenumbers = np.argsort(filenumbers, axis=0)
sorted_potentials = all_potential[sorted_filenumbers]
average_potential = np.average(sorted_potentials, axis=0)
variance_potential = np.var(sorted_potentials, axis=0)
coordx, coordy = np.nonzero(np.less(variance_potential, 100))
print len(coordx)
if len(coordx) > 0:
time = np.sort(sorted_filenumbers) * Input['dt'] * Input['BASEtau']
#eplt.plotsliceheatmap(Input, coordinates, potential, positions, resolution, plotpart=False)
eplt.plot_energy_track(
time, sorted_potentials[:, coordx[0], coordy[0]] -
np.min(sorted_potentials[:, coordx[0], coordy[0]]))
def SingleHist(Input, Filename, Bin_Edges, normalizedshellvolume):
"""Calculating a single histogram and normalizing over G.
Keyword arguments:
Filename -- Filename of the xml positions file
Bin_Edges -- The r values for the edges of the histogram bins
normalizedshellvolume -- The shell volumes normalized to the
complete volume
Output:
singlenormhist -- Histogram intesities produced from a single
xml file
Positions -- A list with the positions of all particles
"""
F = open(Filename, 'r')
TimeStep, Dimensions, NParticles, Lx, Ly, Lz = xml.ReadHeader(F)
Positions = xml.ReadCoordinates(F, Input['BASEparticles'])
F.close()
Sx, Sy, Sz = SetSmallBox(Input, Lx, Ly, Lz)
RefParticles = IdentifySmallBoxParticles(Positions, Sx, Sy, Sz)
Distances = IPDCalculation(Input, RefParticles, Positions)
Hist, Dump = np.histogram(Distances, bins=Bin_Edges)
singlenormhist = NormalizedIPD(Distances, Hist, normalizedshellvolume)
return singlenormhist
