def plot_rmsd(self):
processed_idxs = self.cached_workspace.keys()
quad_domain_R = self.quad_domain_R
num_idxs = len(processed_idxs)
top1_rmsd = np.zeros(num_idxs)
topN_rmsd = np.zeros(num_idxs)
cutoff_R = 7
topN_weight = np.exp(-np.arange(cutoff_R) / 2)
topN_weight /= topN_weight.sum()
for i, idx in enumerate(processed_idxs):
ea = self.cryodata.euler_angles[idx][0:2]
tiled_ea = np.tile(ea, (cutoff_R, 1))
cphi_R = self.cached_workspace[idx]['cphi_R']
sorted_indices_R = (-cphi_R).argsort()
potential_R = quad_domain_R.dirs[sorted_indices_R[0:cutoff_R]]
eas_of_dirs = geometry.genEA(potential_R)[:, 0:2]
top1_rmsd[i] = np.sqrt(((ea[0:2] - eas_of_dirs[0])**2).mean())
topN_rmsd[i] = (np.sqrt(((tiled_ea - eas_of_dirs) ** 2).mean(axis=1)) * topN_weight).sum()
print("Slicing quadrature scheme, resolution {}, num of points {}".format(
quad_domain_R.resolution, len(quad_domain_R.dirs)))
print("Top 1 RMSD:", top1_rmsd.mean())
print("Top {} RMSD: {}".format(cutoff_R, topN_rmsd.mean()))
def gen_EAs_randomly(ea=None, num_inplane_angles=360):
if ea is None:
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
ea = geometry.genEA(pt)[0]
euler_angles = np.vstack([np.repeat(ea[0], num_inplane_angles),
np.repeat(ea[1], num_inplane_angles),
np.linspace(0, 2*np.pi, num_inplane_angles, endpoint=False)]).T
return ea, euler_angles
def shift_vis(model):
N = model.shape[0]
rad = 0.8
kernel = 'lanczos'
kernsize = 4
xy, trunc_xy, truncmask = geometry.gencoords(N, 2, rad, True)
N_T = trunc_xy.shape[0]
premult = cryoops.compute_premultiplier(N,
kernel=kernel,
kernsize=kernsize)
TtoF = sincint.gentrunctofull(N=N, rad=rad)
fM = density.real_to_fspace(model)
prefM = density.real_to_fspace(
premult.reshape((1, 1, -1)) * premult.reshape(
(1, -1, 1)) * premult.reshape((-1, 1, 1)) * model)
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
psi = 2 * np.pi * np.random.rand()
ea = geometry.genEA(pt)[0]
ea[2] = psi
print('project model for Euler angel: ({:.2f}, {:.2f}, {:.2f}) degree'.
format(*np.rad2deg(ea)))
rot_matrix = geometry.rotmat3D_EA(*ea)[:, 0:2]
slop = cryoops.compute_projection_matrix([rot_matrix], N, kernel, kernsize,
rad, 'rots')
# trunc_slice = slop.dot(prefM.reshape((-1,)))
trunc_slice = cryoem.getslices(prefM, slop)
fourier_slice = TtoF.dot(trunc_slice).reshape(N, N)
real_proj = density.fspace_to_real(fourier_slice)
fig, axes = plt.subplots(4, 4, figsize=(12.8, 8))
im_real = axes[0, 0].imshow(real_proj)
im_fourier = axes[1, 0].imshow(np.log(np.abs(fourier_slice)))
for i, ax in enumerate(axes[:, 1:].T):
shift = np.random.randn(2) * (N / 4.0)
S = cryoops.compute_shift_phases(shift.reshape(1, 2), N, rad)[0]
shift_trunc_slice = S * trunc_slice
shift_fourier_slice = TtoF.dot(shift_trunc_slice).reshape(N, N)
shift_real_proj = density.fspace_to_real(shift_fourier_slice)
ax[0].imshow(shift_real_proj)
ax[1].imshow(np.log(np.abs(shift_fourier_slice)))
ax[2].imshow(np.log(shift_fourier_slice.real))
ax[3].imshow(np.log(shift_fourier_slice.imag))
fig.tight_layout()
plt.show()
def gen_euler_angles(num_EAs):
EAs = list()
for i in range(num_EAs):
# Randomly generate the viewing direction/shift
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
psi = 2 * np.pi * np.random.rand()
EA = geometry.genEA(pt)[0]
EA[2] = psi
EAs.append(np.rad2deg(EA))
# print(EA)
return EAs
def gen_euler_angles(num_EAs):
EAs = list()
for i in range(num_EAs):
# Randomly generate the viewing direction/shift
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
psi = 2 * np.pi * np.random.rand()
EA = geometry.genEA(pt)[0]
EA[2] = psi
EAs.append(np.rad2deg(EA))
# print(EA)
return EAs
def premult_test(model, kernel='lanczos', kernsize=6):
if isinstance(model, str):
M = mrc.readMRC(model)
elif isinstance(model, np.ndarray):
M = model
shape = np.asarray(M.shape)
assert (shape - shape.mean()).sum() == 0
N = M.shape[0]
rad = 0.6
premult = cryoops.compute_premultiplier(N, kernel, kernsize)
TtoF = sincint.gentrunctofull(N=N, rad=rad)
premulter = premult.reshape((1, 1, -1)) \
* premult.reshape((1, -1, 1)) \
* premult.reshape((-1, 1, 1))
fM = density.real_to_fspace(M)
prefM = density.real_to_fspace(premulter * M)
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
psi = 2 * np.pi * np.random.rand()
ea = geometry.genEA(pt)[0]
ea[2] = psi
print('project model for Euler angel: ({:.2f}, {:.2f}, {:.2f}) degree'.
format(*np.rad2deg(ea)))
rot_matrix = geometry.rotmat3D_EA(*ea)[:, 0:2]
slop = cryoops.compute_projection_matrix([rot_matrix], N, kernel, kernsize,
rad, 'rots')
trunc_slice = slop.dot(fM.reshape((-1, )))
premult_trunc_slice = slop.dot(prefM.reshape((-1, )))
proj = density.fspace_to_real(TtoF.dot(trunc_slice).reshape(N, N))
premult_proj = density.fspace_to_real(
TtoF.dot(premult_trunc_slice).reshape(N, N))
fig, ax = plt.subplots(1, 3, figsize=(14.4, 4.8))
im_proj = ax[0].imshow(proj, origin='lower')
fig.colorbar(im_proj, ax=ax[0])
ax[0].set_title('no premulter')
im_pre = ax[1].imshow(premult_proj, origin='lower')
fig.colorbar(im_pre, ax=ax[1])
ax[1].set_title('with premulter')
im_diff = ax[2].imshow(proj - premult_proj, origin='lower')
fig.colorbar(im_diff, ax=ax[2])
ax[2].set_title('difference of two image')
fig.tight_layout()
plt.show()
def gen_exp_samples(num_EAs, phantompath, data_dst):
EAs = list()
for i in range(num_EAs):
# Randomly generate the viewing direction/shift
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
psi = 2 * np.pi * np.random.rand()
EA = geometry.genEA(pt)[0]
EA[2] = psi
EAs.append(np.rad2deg(EA))
# EAs_grid = gen_ref_EAs_grid()
# grid_size = EAs_grid.shape[0]
# EAs = EAs_grid[np.random.randint(0, grid_size, size=num_EAs)]
ang_star = data_dst + '_gen.star'
star.easy_writeSTAR_relion(ang_star, EAs=EAs)
projs_star, projs_mrcs = relion.project(phantompath, data_dst,
ang=ang_star)
return projs_star, projs_mrcs
def gen_exp_samples(num_EAs, phantompath, data_dst):
EAs = list()
for i in range(num_EAs):
# Randomly generate the viewing direction/shift
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
psi = 2 * np.pi * np.random.rand()
EA = geometry.genEA(pt)[0]
EA[2] = psi
EAs.append(np.rad2deg(EA))
# EAs_grid = gen_ref_EAs_grid()
# grid_size = EAs_grid.shape[0]
# EAs = EAs_grid[np.random.randint(0, grid_size, size=num_EAs)]
ang_star = data_dst + '_gen.star'
star.easy_writeSTAR_relion(ang_star, EAs=EAs)
projs_star, projs_mrcs = relion.project(phantompath,
data_dst,
ang=ang_star)
return projs_star, projs_mrcs
def __init__(self, model, dataset_params, ctf_params,
interp_params={'kern': 'lanczos', 'kernsize': 4.0, 'zeropad': 0, 'dopremult': True},
load_cache=True):
self.dataset_params = dataset_params
if model is not None:
# assert False
assert isinstance(model, np.ndarray), "Unexpected data type for input model"
self.num_pixels = model.shape[0]
N = self.num_pixels
self.num_images = dataset_params['num_images']
assert self.num_images > 1, "it's better to make num_images larger than 1."
self.pixel_size = float(dataset_params['pixel_size'])
euler_angles = dataset_params['euler_angles']
self.is_sym = get_symmetryop(dataset_params.get('symmetry', None))
if euler_angles is None and self.is_sym is None:
pt = np.random.randn(self.num_images, 3)
pt /= np.linalg.norm(pt, axis=1, keepdims=True)
euler_angles = geometry.genEA(pt)
euler_angles[:, 2] = 2 * np.pi * np.random.rand(self.num_images)
elif euler_angles is None and self.is_sym is not None:
euler_angles = np.zeros((self.num_images, 3))
for i, ea in enumerate(euler_angles):
while True:
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
if self.is_sym.in_asymunit(pt.reshape(-1, 3)):
break
ea[0:2] = geometry.genEA(pt)[0][0:2]
ea[2] = 2 * np.pi * np.random.rand()
self.euler_angles = euler_angles.reshape((-1, 3))
if ctf_params is not None:
self.use_ctf = True
ctf_map = ctf.compute_full_ctf(None, N, ctf_params['psize'],
ctf_params['akv'], ctf_params['cs'], ctf_params['wgh'],
ctf_params['df1'], ctf_params['df2'], ctf_params['angast'],
ctf_params['dscale'], ctf_params.get('bfactor', 500))
self.ctf_params = copy(ctf_params)
if 'bfactor' in self.ctf_params.keys():
self.ctf_params.pop('bfactor')
else:
self.use_ctf = False
ctf_map = np.ones((N**2,), dtype=density.real_t)
kernel = 'lanczos'
ksize = 6
rad = 0.95
# premult = cryoops.compute_premultiplier(N, kernel, ksize)
TtoF = sincint.gentrunctofull(N=N, rad=rad)
base_coords = geometry.gencoords(N, 2, rad)
# premulter = premult.reshape((1, 1, -1)) \
# * premult.reshape((1, -1, 1)) \
# * premult.reshape((-1, 1, 1))
# fM = density.real_to_fspace(premulter * model)
fM = model
# if load_cache:
# try:
print("Generating Dataset ... :")
tic = time.time()
imgdata = np.empty((self.num_images, N, N), dtype=density.real_t)
for i, ea in zip(range(self.num_images), self.euler_angles):
R = geometry.rotmat3D_EA(*ea)[:, 0:2]
slop = cryoops.compute_projection_matrix(
[R], N, kernel, ksize, rad, 'rots')
# D = slop.dot(fM.reshape((-1,)))
rotated_coords = R.dot(base_coords.T).T + int(N/2)
D = interpn((np.arange(N),) * 3, fM, rotated_coords)
np.maximum(D, 0.0, out=D)
intensity = ctf_map.reshape((N, N)) * TtoF.dot(D).reshape((N, N))
np.maximum(1e-8, intensity, out=intensity)
intensity = np.float_( np.random.poisson(intensity) )
imgdata[i] = np.require(intensity, dtype=density.real_t)
self.imgdata = imgdata
print(" cost {} seconds.".format(time.time()-tic))
self.set_transform(interp_params)
# self.prep_processing()
else:
euler_angles = []
with open(self.dataset_params['gtpath']) as par:
par.readline()
# 'C PHI THETA PSI SHX SHY FILM DF1 DF2 ANGAST'
while True:
try:
line = par.readline().split()
euler_angles.append([float(line[1]), float(line[2]), float(line[3])])
except Exception:
break
self.euler_angles = np.deg2rad(np.asarray(euler_angles))
num_images = self.dataset_params.get('num_images', 200)
imgdata = mrc.readMRCimgs(self.dataset_params['inpath'], 0, num_images)
self.imgdata = np.transpose(imgdata, axes=(2, 0, 1))
self.num_images = self.imgdata.shape[0]
self.num_pixels = self.imgdata.shape[1]
N = self.num_pixels
self.pixel_size = self.dataset_params['resolution']
self.is_sym = self.dataset_params.get('symmetry', None)
self.use_ctf = False
ctf_map = np.ones((N**2,), dtype=density.real_t)
self.set_transform(interp_params)
def genphantomdata(N_D, phantompath):
mscope_params = {
'akv': 200,
'wgh': 0.07,
'cs': 2.0,
'psize': 3.0,
'bfactor': 500.0
}
M = mrc.readMRC(phantompath)
N = M.shape[0]
rad = 0.95
M_totalmass = 1000000
# M_totalmass = 1500000
kernel = 'lanczos'
ksize = 6
tic = time.time()
N_D = int(N_D)
N = int(N)
rad = float(rad)
psize = mscope_params['psize']
bfactor = mscope_params['bfactor']
M_totalmass = float(M_totalmass)
ctfparfile = 'particle/examplectfs.par'
srcctf_stack = CTFStack(ctfparfile, mscope_params)
genctf_stack = GeneratedCTFStack(
mscope_params, parfields=['PHI', 'THETA', 'PSI', 'SHX', 'SHY'])
TtoF = sincint.gentrunctofull(N=N, rad=rad)
Cmap = np.sort(
np.random.random_integers(0,
srcctf_stack.get_num_ctfs() - 1, N_D))
cryoem.window(M, 'circle')
M[M < 0] = 0
if M_totalmass is not None:
M *= M_totalmass / M.sum()
# oversampling
oversampling_factor = 3
psize = psize * oversampling_factor
V = density.real_to_fspace_with_oversampling(M, oversampling_factor)
fM = V.real**2 + V.imag**2
# mrc.writeMRC('particle/EMD6044_fM_totalmass_{}_oversampling_{}.mrc'.format(str(int(M_totalmass)).zfill(5), oversampling_factor), fM, psz=psize)
print("Generating data...")
sys.stdout.flush()
imgdata = np.empty((N_D, N, N), dtype=density.real_t)
pardata = {'R': []}
prevctfI = None
coords = geometry.gencoords(N, 2, rad)
slicing_func = RegularGridInterpolator((np.arange(N), ) * 3,
fM,
bounds_error=False,
fill_value=0.0)
for i, srcctfI in enumerate(Cmap):
ellapse_time = time.time() - tic
remain_time = float(N_D - i) * ellapse_time / max(i, 1)
print("\r%.2f Percent.. (Elapsed: %s, Remaining: %s)" %
(i / float(N_D) * 100.0, format_timedelta(ellapse_time),
format_timedelta(remain_time)),
end='')
sys.stdout.flush()
# Get the CTF for this image
cCTF = srcctf_stack.get_ctf(srcctfI)
if prevctfI != srcctfI:
genctfI = genctf_stack.add_ctf(cCTF)
C = cCTF.dense_ctf(N, psize, bfactor).reshape((N, N))
prevctfI = srcctfI
# Randomly generate the viewing direction/shift
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
psi = 2 * np.pi * np.random.rand()
EA = geometry.genEA(pt)[0]
EA[2] = psi
# Rotate coordinates and get slice image by interpolation
R = geometry.rotmat3D_EA(*EA)[:, 0:2]
rotated_coords = R.dot(coords.T).T + int(N / 2)
slice_data = slicing_func(rotated_coords)
intensity = TtoF.dot(slice_data)
np.maximum(intensity, 0.0, out=intensity)
# Add poisson noise
img = np.float_(np.random.poisson(intensity.reshape(N, N)))
np.maximum(1e-8, img, out=img)
imgdata[i] = np.require(img, dtype=density.real_t)
genctf_stack.add_img(genctfI,
PHI=EA[0] * 180.0 / np.pi,
THETA=EA[1] * 180.0 / np.pi,
PSI=EA[2] * 180.0 / np.pi,
SHX=0.0,
SHY=0.0)
pardata['R'].append(R)
print("\n\rDone in ", time.time() - tic, " seconds.")
return imgdata, genctf_stack, pardata, mscope_params
def gen_slices(model_files, fspace=False, log_scale=True):
for model in model_files:
M = mrc.readMRC(model)
N = M.shape[0]
print('model size: {0}x{0}x{0}'.format(N))
oversampling_factor = 3
zeropad = oversampling_factor - 1 # oversampling factor = zeropad + 1
psize = 3.0 * oversampling_factor
beamstop_freq = 0.003
mask = geometry.gen_dense_beamstop_mask(N, 2, beamstop_freq, psize=psize)
# mask = None
if fspace:
fM = M
else:
M_totalmass = 1000000
M *= M_totalmass / M.sum()
V = density.real_to_fspace_with_oversampling(M, oversampling_factor)
fM = V.real ** 2 + V.imag ** 2
mask_3D = geometry.gen_dense_beamstop_mask(N, 3, beamstop_freq, psize=psize)
fM *= mask_3D
mrc.writeMRC('particle/{}_fM_totalmass_{}_oversampling_{}.mrc'.format(
os.path.splitext(os.path.basename(model))[0], str(int(M_totalmass)).zfill(5), oversampling_factor
), fM, psz=psize)
slicing_func = RegularGridInterpolator([np.arange(N),]*3, fM, bounds_error=False, fill_value=0.0)
coords = geometry.gencoords_base(N, 2)
fig, axes = plt.subplots(3, 3, figsize=(12.9, 9.6))
for i, ax in enumerate(axes.flat):
row, col = np.unravel_index(i, (3, 3))
# Randomly generate the viewing direction/shift
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
psi = 2 * np.pi * np.random.rand()
EA = geometry.genEA(pt)[0]
EA[2] = psi
R = geometry.rotmat3D_EA(*EA)[:, 0:2]
rotated_coords = R.dot(coords.T).T + int(N/2)
img = slicing_func(rotated_coords).reshape(N, N)
img = np.require(np.random.poisson(img), dtype=np.float32)
if log_scale:
img = np.log(np.maximum(img, 0))
if mask is not None:
img *= mask
im = ax.imshow(img, origin='lower') # cmap='Greys'
ticks = [0, int(N/4.0), int(N/2.0), int(N*3.0/4.0), int(N-1)]
if row == 2:
ax.set_xticks(ticks)
else:
ax.set_xticks([])
if col == 0:
ax.set_yticks(ticks)
else:
ax.set_yticks([])
fig.colorbar(im, ax=ax)
# fig.subplots_adjust(right=0.8)
# cbar_ax = fig.add_axes([0.85, 0.15, 0.05, 0.7])
# fig.colorbar(im, cax=cbar_ax)
fig.suptitle('simulated experimental data of XFEL for {}'.format(model))
# fig.tight_layout()
plt.show()
def genphantomdata(N_D, phantompath, ctfparfile):
# mscope_params = {'akv': 200, 'wgh': 0.07,
# 'cs': 2.0, 'psize': 2.8, 'bfactor': 500.0}
mscope_params = {'akv': 200, 'wgh': 0.07,
'cs': 2.0, 'psize': 3.0, 'bfactor': 500.0}
M = mrc.readMRC(phantompath)
N = M.shape[0]
rad = 0.95
shift_sigma = 3.0
sigma_noise = 25.0
M_totalmass = 80000
kernel = 'lanczos'
ksize = 6
premult = cryoops.compute_premultiplier(N, kernel, ksize)
tic = time.time()
N_D = int(N_D)
N = int(N)
rad = float(rad)
psize = mscope_params['psize']
bfactor = mscope_params['bfactor']
shift_sigma = float(shift_sigma)
sigma_noise = float(sigma_noise)
M_totalmass = float(M_totalmass)
srcctf_stack = CTFStack(ctfparfile, mscope_params)
genctf_stack = GeneratedCTFStack(mscope_params, parfields=[
'PHI', 'THETA', 'PSI', 'SHX', 'SHY'])
TtoF = sincint.gentrunctofull(N=N, rad=rad)
Cmap = np.sort(np.random.random_integers(
0, srcctf_stack.get_num_ctfs() - 1, N_D))
cryoem.window(M, 'circle')
M[M < 0] = 0
if M_totalmass is not None:
M *= M_totalmass / M.sum()
V = density.real_to_fspace(
premult.reshape((1, 1, -1)) * premult.reshape((1, -1, 1)) * premult.reshape((-1, 1, 1)) * M)
print("Generating data...")
sys.stdout.flush()
imgdata = np.empty((N_D, N, N), dtype=density.real_t)
pardata = {'R': [], 't': []}
prevctfI = None
for i, srcctfI in enumerate(Cmap):
ellapse_time = time.time() - tic
remain_time = float(N_D - i) * ellapse_time / max(i, 1)
print("\r%.2f Percent.. (Elapsed: %s, Remaining: %s)" % (i / float(N_D)
* 100.0, format_timedelta(ellapse_time), format_timedelta(remain_time)))
sys.stdout.flush()
# Get the CTF for this image
cCTF = srcctf_stack.get_ctf(srcctfI)
if prevctfI != srcctfI:
genctfI = genctf_stack.add_ctf(cCTF)
C = cCTF.dense_ctf(N, psize, bfactor).reshape((N**2,))
prevctfI = srcctfI
# Randomly generate the viewing direction/shift
pt = np.random.randn(3)
pt /= np.linalg.norm(pt)
psi = 2 * np.pi * np.random.rand()
EA = geometry.genEA(pt)[0]
EA[2] = psi
shift = np.random.randn(2) * shift_sigma
R = geometry.rotmat3D_EA(*EA)[:, 0:2]
slop = cryoops.compute_projection_matrix(
[R], N, kernel, ksize, rad, 'rots')
S = cryoops.compute_shift_phases(shift.reshape((1, 2)), N, rad)[0]
D = slop.dot(V.reshape((-1,)))
D *= S
imgdata[i] = density.fspace_to_real((C * TtoF.dot(D)).reshape((N, N))) + np.require(
np.random.randn(N, N) * sigma_noise, dtype=density.real_t)
genctf_stack.add_img(genctfI,
PHI=EA[0] * 180.0 / np.pi, THETA=EA[1] * 180.0 / np.pi, PSI=EA[2] * 180.0 / np.pi,
SHX=shift[0], SHY=shift[1])
pardata['R'].append(R)
pardata['t'].append(shift)
print("\rDone in ", time.time() - tic, " seconds.")
return imgdata, genctf_stack, pardata, mscope_params
def calculate_nside_resolution():
NSIDE = [2**i for i in range(11)]
print(
'given nside | number of pixels | resolution (pixel size in degree) | Maximum angular distance (degree) | pixel area (in square degrees)'
)
for nside in NSIDE:
npix = hp.nside2npix(nside)
resol = np.rad2deg(hp.nside2resol(nside))
maxrad = np.rad2deg(hp.max_pixrad(nside))
pixarea = hp.nside2pixarea(nside, degrees=True)
print(
'{0:^11} | {1:^16} | {2:^33.4f} | {3:^33.4f} | {4:^30.6f}'.format(
nside, npix, resol, maxrad, pixarea))
if __name__ == '__main__':
calculate_nside_resolution()
# generate random distribution of Euler angles
v = np.random.randn(100, 3)
v = v / np.linalg.norm(v, axis=1).repeat(3).reshape(-1, 3)
EA = geometry.genEA(v)
phi = EA[:, 0]
# phi += 2 * np.pi
theta = EA[:, 1]
# visulization
hp.mollview()
hp.visufunc.projscatter(theta, phi, 'r.')
hp.graticule()
plt.show()
# 512 | 3145728 | 0.1145 | 0.1196 | 0.013114
# 1024 | 12582912 | 0.0573 | 0.0598 | 0.003278
def calculate_nside_resolution():
NSIDE = [2**i for i in range(11)]
print('given nside | number of pixels | resolution (pixel size in degree) | Maximum angular distance (degree) | pixel area (in square degrees)')
for nside in NSIDE:
npix = hp.nside2npix(nside)
resol = np.rad2deg(hp.nside2resol(nside))
maxrad = np.rad2deg(hp.max_pixrad(nside))
pixarea = hp.nside2pixarea(nside, degrees=True)
print('{0:^11} | {1:^16} | {2:^33.4f} | {3:^33.4f} | {4:^30.6f}'.format(nside, npix, resol, maxrad, pixarea))
if __name__ == '__main__':
calculate_nside_resolution()
# generate random distribution of Euler angles
v = np.random.randn(100,3)
v = v / np.linalg.norm(v, axis=1).repeat(3).reshape(-1,3)
EA = geometry.genEA(v)
phi = EA[:, 0]
# phi += 2 * np.pi
theta = EA[:, 1]
# visulization
hp.mollview()
hp.visufunc.projscatter(theta, phi, 'r.')
hp.graticule()
plt.show()
def plot_rmsd(cached_cphi, euler_angles, quad_domain_R, ac=0):
processed_idxs = cached_cphi.keys()
quad_domain_R = quad_domain_R
num_idxs = len(processed_idxs)
top1_rmsd = np.zeros(num_idxs)
topN_rmsd = np.zeros(num_idxs)
topN_C_rmsd = np.zeros(num_idxs)
cutoff_R = 5
topN_weight = np.exp(-np.arange(cutoff_R) / 2)
topN_weight /= topN_weight.sum()
for i, idx in enumerate(processed_idxs):
ea = euler_angles[idx][0:2]
tiled_ea = np.tile(ea, (cutoff_R, 1))
cphi_R = cached_cphi[idx]['cphi_R']
sorted_indices_R = (-cphi_R).argsort()
potential_R = quad_domain_R.dirs[sorted_indices_R[0:cutoff_R]]
eas_of_dirs = geometry.genEA(potential_R)[:, 0:2]
if ac == 0:
top1_rmsd[i] = np.sqrt(((ea[0:2] - eas_of_dirs[0])**2).mean())
topN_rmsd[i] = (np.sqrt(
((tiled_ea - eas_of_dirs)**2).mean(axis=1)) *
topN_weight).sum()
topN_C_rmsd[i] = (np.sqrt(
((tiled_ea - eas_of_dirs)**2).mean(axis=1))).min()
else:
top1_dir = eas_of_dirs[0]
top1_dir_chiral = np.pi + np.asarray(
[+1.0, -1.0]) * eas_of_dirs[0] # 手性对称位置的坐标
top1_dir_chiral[0] -= (top1_dir_chiral[0] >
2 * np.pi) * 2 * np.pi # 超过 2pi 的地方减去 2pi
first = np.sqrt(((ea[0:2] - top1_dir)**2).mean())
first_chiral = np.sqrt(((ea[0:2] - top1_dir_chiral)**2).mean())
top1_rmsd[i] = np.min([first, first_chiral])
topN_rmsd[i] = (np.sqrt(
((tiled_ea - eas_of_dirs)**2).mean(axis=1)) *
topN_weight).sum()
eas_of_dirs_chiral = (np.pi + np.tile([+1.0, -1.0],
(cutoff_R, 1)) * eas_of_dirs)
eas_of_dirs_chiral[:, 0] -= (eas_of_dirs_chiral[:, 0] >
2 * np.pi) * 2 * np.pi
topN_C = np.sqrt(((tiled_ea - eas_of_dirs)**2).mean(axis=1))
topN_C_chiral = np.sqrt(
((tiled_ea - eas_of_dirs_chiral)**2).mean(axis=1))
topN_C_rmsd[i] = (np.minimum(topN_C, topN_C_chiral)).min()
print("Slicing quadrature scheme, resolution {}, num of points {}".format(
quad_domain_R.resolution, len(quad_domain_R.dirs)))
print("Top 1 RMSD:", top1_rmsd.mean())
print("Top {} RMSD: {}".format(cutoff_R, topN_rmsd.mean()))
print("Top {}:RMSD {}".format(cutoff_R, topN_C_rmsd.mean()))
# plt.hist(np.rad2deg(topN_C_rmsd))
# plt.show()
return top1_rmsd.mean(), topN_rmsd.mean(), topN_C_rmsd.mean()
