def run(self):
#initialize mpi variables
comm = MPI.COMM_WORLD # MPI environment
size = comm.Get_size() # number of threads
rank = comm.Get_rank() # number of the current thread
parser = self.create_arg_parser()
args = parser.parse_args() # set argument parser
config = ConfigParser.SafeConfigParser()
config.read(args.config_file) # set config file parser
logging.basicConfig(filename='lsdmap.log',
filemode='w',
format="%(levelname)s:%(name)s:%(asctime)s: %(message)s",
datefmt="%H:%M:%S",
level=logging.DEBUG)
logging.info('intializing LSDMap with %d processors...' % size)
self.initialize(comm, config, args)
logging.info('LSDMap initialized')
if size > self.npoints:
logging.error("number of threads should be less than the number of frames")
raise ValueError
npoints_thread = self.npoints_per_thread[rank]
coords_thread = np.array([self.coords[idx] for idx in self.idxs_thread])
weights_thread = np.array([self.weights[idx] for idx in self.idxs_thread])
if args.dminput is None:
# compute the distance matrix
DistanceMatrix = mt.DistanceMatrix(coords_thread, self.coords, metric=self.metric, metric_prms=self.metric_prms)
distance_matrix_thread = DistanceMatrix.distance_matrix
neighbor_matrix_thread, idx_neighbor_matrix_thread = DistanceMatrix.get_neighbor_matrix()
logging.info("distance matrix computed")
else:
# load distance matrix
distance_matrix_thread = self.load_distance_matrix(comm,args)
neighbor_matrix_thread, idx_neighbor_matrix_thread = mt.get_neighbor_matrix(distance_matrix_thread)
logging.info("distance matrix loaded")
# compute kth neighbor local scales if needed
if self.status_epsilon in ['kneighbor', 'kneighbor_mean']:
#epsilon_thread = []
epsilon_threadv = np.zeros(npoints_thread,dtype='float')
for idx, line in enumerate(idx_neighbor_matrix_thread):
cum_weight = 0
for jdx in line[1:]:
cum_weight += self.weights[jdx]
if cum_weight >= self.k:
break
#epsilon_thread.append(distance_matrix_thread[idx,jdx])
epsilon_threadv[idx] = distance_matrix_thread[idx,jdx]
self.epsilon = np.zeros(self.npoints, dtype='float')
comm.Allgatherv(epsilon_threadv, (self.epsilon, self.npoints_per_thread, self.offsets_per_thread, MPI.DOUBLE))
if self.status_epsilon == 'kneighbor_mean':
mean_value_epsilon = np.mean(self.epsilon) # compute the mean value of the local scales
self.epsilon = mean_value_epsilon * np.ones(self.npoints) # and set it as the new constant local scale
logging.info("kneighbor local scales computed")
epsilon_thread = np.array([self.epsilon[idx] for idx in self.idxs_thread])
# compute kernel
kernel = self.compute_kernel(comm, npoints_thread, distance_matrix_thread, weights_thread, epsilon_thread)
# diagonalize kernel
params= p_arpack._ParallelSymmetricArpackParams(comm, kernel, self.neigs)
while not params.converged:
params.iterate()
eigs, evs = params.extract(return_eigenvectors=True)
# normalize eigenvectors
self.evsu = np.copy(evs) # store unormalized eigenvectors
evs /= np.sqrt(self.d_vector[:,np.newaxis])
norm = np.sqrt(np.sum(evs**2, axis=0))
evs /= norm[np.newaxis,:]
# store eigenvalues/eigenvectors
self.eigs = eigs
self.evs = evs
logging.info("kernel diagonalized")
if rank == 0:
self.save(config, args)
logging.info("Eigenvalues/eigenvectors saved (.eg/.ev files)")
# store nearest neighbors in .nn file if specified via -n option
if args.nnfile is not None:
logging.info("Saving nearest neighbors")
self.save_nneighbors(comm, args, neighbor_matrix, idx_neighbor_matrix, epsilon_thread)
if (args.dmfile is not None) and (args.dminput is None):
logging.info("Saving distance matrix")
self.save_distance_matrix(comm, args, distance_matrix_thread)
logging.info("LSDMap computation done")
