def cml_refine_agls_wrap(vec_in, data, flag_weights=False):
# vec_in: [phi_i, theta_i, psi_i]
# data: [Prj, Ori, iprj]
# unpack
phi, theta, psi = vec_in
Prj, Ori, iprj = data
# prepare the variables
Ori[4 * iprj] = phi
Ori[4 * iprj + 1] = theta
Ori[4 * iprj + 2] = psi
# compute the discrepancy
disc = cml_disc(Prj, Ori, True, flag_weights)
return -disc
def cml_find_structure(Prj, Ori, Rot, outdir, outname, maxit, first_zero,
flag_weights):
from sp_projection import cml_export_progress, cml_disc, cml_export_txtagls
import time, sys
# global vars
global g_i_prj, g_n_prj, g_n_anglst, g_anglst, g_d_psi, g_debug, g_n_lines, g_seq
# list of free orientation
ocp = [-1] * g_n_anglst
if first_zero:
listprj = list(range(1, g_n_prj))
ocp[0] = 0
else:
listprj = list(range(g_n_prj))
# to stop when the solution oscillates
period_disc = [0, 0, 0]
period_ct = 0
period_th = 2
# iteration loop
for ite in range(maxit):
t_start = time.time()
# loop over i prj
change = False
for iprj in listprj:
# Store current the current orientation
ind = 4 * iprj
store_phi = Ori[ind]
store_theta = Ori[ind + 1]
store_psi = Ori[ind + 2]
cur_agl = Ori[ind + 3]
if cur_agl != -1: ocp[cur_agl] = -1
# prepare active index of cml for weighting in order to earn time later
iw = [0] * (g_n_prj - 1)
c = 0
ct = 0
for i in range(g_n_prj):
for j in range(i + 1, g_n_prj):
if i == iprj or j == iprj:
iw[ct] = c
ct += 1
c += 1
# loop over all angles
best_disc = 1.0e20
best_psi = -1
best_iagl = -1
for iagl in range(g_n_anglst):
# if orientation is free
if ocp[iagl] == -1:
# assign new orientation
Ori[ind] = g_anglst[iagl][0]
Ori[ind + 1] = g_anglst[iagl][1]
Rot = Util.cml_update_rot(Rot, iprj, Ori[ind],
Ori[ind + 1], 0.0)
# weights
if flag_weights:
cml = Util.cml_line_in3d(Ori, g_seq, g_n_prj,
g_n_lines)
weights = Util.cml_weights(cml)
mw = max(weights)
for i in range(g_n_lines):
weights[i] = mw - weights[i]
sw = sum(weights)
if sw == 0:
weights = [6.28 / float(g_n_lines)] * g_n_lines
else:
for i in range(g_n_lines):
weights[i] /= sw
weights[i] *= weights[i]
else:
weights = [1.0] * g_n_lines
# spin all psi
com = Util.cml_line_insino(Rot, iprj, g_n_prj)
res = Util.cml_spin_psi(Prj, com, weights, iprj, iw,
g_n_psi, g_d_psi, g_n_prj)
# select the best
if res[0] < best_disc:
best_disc = res[0]
best_psi = res[1]
best_iagl = iagl
if g_debug:
cml_export_progress(outdir, ite, iprj, iagl, res[1],
res[0], 'progress')
else:
if g_debug:
cml_export_progress(outdir, ite, iprj, iagl, -1, -1,
'progress')
# if change, assign
if best_iagl != cur_agl:
ocp[best_iagl] = iprj
Ori[ind] = g_anglst[best_iagl][0] # phi
Ori[ind + 1] = g_anglst[best_iagl][1] # theta
Ori[ind + 2] = best_psi * g_d_psi # psi
Ori[ind + 3] = best_iagl # index
change = True
else:
if cur_agl != -1: ocp[cur_agl] = iprj
Ori[ind] = store_phi
Ori[ind + 1] = store_theta
Ori[ind + 2] = store_psi
Ori[ind + 3] = cur_agl
Rot = Util.cml_update_rot(Rot, iprj, Ori[ind], Ori[ind + 1],
Ori[ind + 2])
if g_debug:
cml_export_progress(outdir, ite, iprj, best_iagl,
best_psi * g_d_psi, best_disc, 'choose')
# if one change, compute new full disc
disc = cml_disc(Prj, Ori, Rot, flag_weights)
# display in the progress file
cml_export_txtagls(outdir, outname, Ori, disc, 'Ite: %03i' % (ite + 1))
if not change: break
# to stop when the solution oscillates
period_disc.pop(0)
period_disc.append(disc)
if period_disc[0] == period_disc[2]:
period_ct += 1
if period_ct >= period_th and min(period_disc) == disc:
angfile = open(outdir + '/' + outname, 'a')
angfile.write('\nSTOP SOLUTION UNSTABLE\n')
angfile.write('Discrepancy period: %s\n' % period_disc)
angfile.close()
break
else:
period_ct = 0
return Ori, disc, ite
def cml_find_structure2(Prj, Ori, Rot, outdir, outname, maxit, first_zero,
flag_weights, myid, main_node, number_of_proc):
from sp_projection import cml_export_progress, cml_disc, cml_export_txtagls
import time, sys
from random import shuffle, random
from mpi import MPI_FLOAT, MPI_INT, MPI_SUM, MPI_COMM_WORLD
from mpi import mpi_reduce, mpi_bcast, mpi_barrier
# global vars
global g_i_prj, g_n_prj, g_n_anglst, g_anglst, g_d_psi, g_debug, g_n_lines, g_seq
# list of free orientation
ocp = [-1] * g_n_anglst
if first_zero:
listprj = list(range(1, g_n_prj))
ocp[0] = 0
else:
listprj = list(range(g_n_prj))
# to stop when the solution oscillates
period_disc = [0, 0, 0]
period_ct = 0
period_th = 2
#if not flag_weights: weights = [1.0] * g_n_lines
# iteration loop
for ite in range(maxit):
#print ">>>>>>>>>>>>>>>>>>>>>>>>>>>>>> ite = ", ite, " myid = ", myid
t_start = time.time()
# loop over i prj
change = False
tlistprj = listprj[:]
shuffle(tlistprj)
nnn = len(tlistprj)
tlistprj = mpi_bcast(tlistprj, nnn, MPI_INT, main_node, MPI_COMM_WORLD)
tlistprj = list(map(int, tlistprj))
"""
if(ite>1 and ite%5 == 0 and ite<140):
if(myid == main_node):
for i in xrange(0,len(tlistprj),5):
ind = 4*i
Ori[ind] = 360.*random()
Ori[ind+1] = 180.*random()
Ori[ind+2] = 360.*random()
Ori[ind+3] = -1
for i in xrange(len(tlistprj)):
ind = 4*i
Ori[ind+3] = float(Ori[ind+3])
nnn = len(Ori)
Ori = mpi_bcast(Ori, nnn, MPI_FLOAT, main_node, MPI_COMM_WORLD)
Ori = map(float, Ori)
for i in xrange(len(tlistprj)):
ind = 4*i
Ori[ind+3] = int(Ori[ind+3])
"""
for iprj in tlistprj:
#print "********************************** iprj = ", iprj, g_n_anglst
# Store current the current orientation
ind = 4 * iprj
store_phi = Ori[ind]
store_theta = Ori[ind + 1]
store_psi = Ori[ind + 2]
cur_agl = Ori[ind + 3]
if cur_agl != -1: ocp[cur_agl] = -1
# prepare active index of cml for weighting in order to earn time later
iw = [0] * (g_n_prj - 1)
c = 0
ct = 0
for i in range(g_n_prj):
for j in range(i + 1, g_n_prj):
if i == iprj or j == iprj:
iw[ct] = c
ct += 1
c += 1
# loop over all angles
best_disc_list = [0] * g_n_anglst
best_psi_list = [0] * g_n_anglst
for iagl in range(myid, g_n_anglst, number_of_proc):
# if orientation is free
if ocp[iagl] == -1:
# assign new orientation
Ori[ind] = g_anglst[iagl][0]
Ori[ind + 1] = g_anglst[iagl][1]
Rot = Util.cml_update_rot(Rot, iprj, Ori[ind],
Ori[ind + 1], 0.0)
# weights
if flag_weights:
cml = Util.cml_line_in3d(Ori, g_seq, g_n_prj,
g_n_lines)
weights = Util.cml_weights(cml)
mw = max(weights)
for i in range(g_n_lines):
weights[i] = mw - weights[i]
sw = sum(weights)
if sw == 0:
weights = [6.28 / float(g_n_lines)] * g_n_lines
else:
for i in range(g_n_lines):
weights[i] /= sw
weights[i] *= weights[i]
# spin all psi
com = Util.cml_line_insino(Rot, iprj, g_n_prj)
if flag_weights:
res = Util.cml_spin_psi(Prj, com, weights, iprj, iw,
g_n_psi, g_d_psi, g_n_prj)
else:
res = Util.cml_spin_psi_now(Prj, com, iprj, iw,
g_n_psi, g_d_psi, g_n_prj)
# select the best
best_disc_list[iagl] = res[0]
best_psi_list[iagl] = res[1]
if g_debug:
cml_export_progress(outdir, ite, iprj, iagl, res[1],
res[0], 'progress')
else:
if g_debug:
cml_export_progress(outdir, ite, iprj, iagl, -1, -1,
'progress')
best_disc_list = mpi_reduce(best_disc_list, g_n_anglst, MPI_FLOAT,
MPI_SUM, main_node, MPI_COMM_WORLD)
best_psi_list = mpi_reduce(best_psi_list, g_n_anglst, MPI_FLOAT,
MPI_SUM, main_node, MPI_COMM_WORLD)
best_psi = -1
best_iagl = -1
if myid == main_node:
best_disc = 1.0e20
for iagl in range(g_n_anglst):
if best_disc_list[iagl] > 0.0 and best_disc_list[
iagl] < best_disc:
best_disc = best_disc_list[iagl]
best_psi = best_psi_list[iagl]
best_iagl = iagl
best_psi = mpi_bcast(best_psi, 1, MPI_FLOAT, main_node,
MPI_COMM_WORLD)
best_iagl = mpi_bcast(best_iagl, 1, MPI_INT, main_node,
MPI_COMM_WORLD)
best_psi = float(best_psi[0])
best_iagl = int(best_iagl[0])
#print "xxxxx myid = ", myid, " best_psi = ", best_psi, " best_ialg = ", best_iagl
# if change, assign
if best_iagl != cur_agl:
ocp[best_iagl] = iprj
Ori[ind] = g_anglst[best_iagl][0] # phi
Ori[ind + 1] = g_anglst[best_iagl][1] # theta
Ori[ind + 2] = best_psi * g_d_psi # psi
Ori[ind + 3] = best_iagl # index
change = True
else:
if cur_agl != -1: ocp[cur_agl] = iprj
Ori[ind] = store_phi
Ori[ind + 1] = store_theta
Ori[ind + 2] = store_psi
Ori[ind + 3] = cur_agl
Rot = Util.cml_update_rot(Rot, iprj, Ori[ind], Ori[ind + 1],
Ori[ind + 2])
if g_debug:
cml_export_progress(outdir, ite, iprj, best_iagl,
best_psi * g_d_psi, best_disc, 'choose')
# if one change, compute new full disc
disc = cml_disc(Prj, Ori, Rot, flag_weights)
# display in the progress file
if myid == main_node:
cml_export_txtagls(outdir, outname, Ori, disc,
'Ite: %03i' % (ite + 1))
if not change: break
# to stop when the solution oscillates
period_disc.pop(0)
period_disc.append(disc)
if period_disc[0] == period_disc[2]:
period_ct += 1
if period_ct >= period_th and min(
period_disc) == disc and myid == main_node:
angfile = open(outdir + '/' + outname, 'a')
angfile.write('\nSTOP SOLUTION UNSTABLE\n')
angfile.write('Discrepancy period: %s\n' % period_disc)
angfile.close()
break
else:
period_ct = 0
mpi_barrier(MPI_COMM_WORLD)
return Ori, disc, ite