def __init__(self, Metric, projfn="my_project.yaml",
clcenterfn="centers.txt",
clusterfn="clusters.txt",
stepsize=None, timestep=None,
flag_nopreprocess=False):
'''
load the project information and cluster output
'''
prj = Project(existing_project_file=projfn)
trajs_lengths = np.array(prj.get_trajectory_lengths())
# frame numbers always correspond to full trajectory irrespective of stride
#trajs_lengths = trajs_lengths
self.trajs_lengths = trajs_lengths.astype(np.int)
self.trajnames = prj.get_trajectory_filepaths()
self.ntrajs = len(self.trajnames)
self.stride = prj.get_stride()
self.frames_per_traj=np.ceil(self.trajs_lengths/(self.stride*1.))
self.ndim = prj.get_number_dimensions()
self.trajectory_type = prj.get_trajectory_type()
self.grof = prj.gro_filepath
self.tprf = prj.tpr_filepath
self.ndxf = prj.ndx_filepath
self.Metric = Metric
# # Get input data
centids = txtreader.readcols(clcenterfn)
self.centids = centids[:, 1]
self.cltags = txtreader.readcols(clusterfn)
self.assignments = self._get_assignments()
self.nodesizes = np.bincount(self.assignments[self.assignments > -1])
self.stepsize = stepsize
self.timestep = timestep
logger.debug("Dimensionality %d",self.ndim)
def assign(Metric, project_filepath, cutoff, centerfile, flag_nopreprocess):
''' Method to add rest of the data to the cluster centers
'''
# Initialize MPI.
comm = MPI.COMM_WORLD
mpi_size = comm.Get_size()
my_rank = comm.Get_rank()
comm.Barrier()
# Print only at node 0.
# def my_print(x):
# print x
# print0 = lambda x: my_print(x) if my_rank == 0 else None
logger.info("refine start")
# Say hello.
print0(rank=my_rank,msg=" Initialized MPI.")
logger.debug("Hello, from node %s",my_rank)
# Load project file.
print0(rank=my_rank,msg=" Reading project yaml file.")
project = Project(existing_project_file = project_filepath)
logger.debug("Initializing manager at node %s",my_rank)
manager = Loadmanager(project.get_trajectory_lengths(),
project.get_trajectory_filepaths(),
mpi_size,my_rank)
# Instantiate Metric class.
if my_rank == 0:
metric = Metric(tpr_filepath = project.get_tpr_filepath(),
stx_filepath = project.get_gro_filepath(),
ndx_filepath = project.get_ndx_filepath(),
number_dimensions = project.get_number_dimensions() )
metric.destroy_pointers()
else:
metric = None
metric = comm.bcast(metric, root=0)
print0(rank=my_rank,msg="metric object broadcasted.")
metric.create_pointers()
manager.do_partition()
# Take work share.
my_partition = manager.myworkshare
(my_trajectory_filepaths, my_trajectory_lengths, \
my_trajectory_ID_offsets, my_trajectory_ID_ranges) = \
map(list, my_partition)
logger.info("Reading trajectories at %s",my_rank)
my_frames = Framecollection.from_files(
stride = 1,
trajectory_type = project.get_trajectory_type(),
trajectory_globalID_offsets = my_trajectory_ID_offsets,
trajectory_filepath_list = my_trajectory_filepaths,
trajectory_length_list = my_trajectory_lengths, )
if flag_nopreprocess == False:
# ----------------------------------------------------------------
# Preprocess trajectories (modifying them in-place).
# Metric preprocessing.
logger.debug(" Preprocessing trajectories at rank %s",my_rank)
metric.preprocess( frame_array_pointer = my_frames.get_first_frame_pointer(),
number_frames = my_frames.number_frames,
number_atoms = my_frames.number_atoms)
else:
print0(rank=my_rank,msg=" Will not preprocess trajectories")
# ----------------------------------------------------------------
# Preprocess trajectories (modifying them in-place).
# Metric preprocessing.
# print0(my_rank,"[Cluster] Preprocessing trajectories (for Metric).")
# my_metric.preprocess( frame_array_pointer = my_frames.get_first_frame_pointer(),
# number_frames = my_frames.number_frames(),
# number_atoms = my_frames.number_atoms(), )
clustercenters = txtreader.readcols(centerfile)[:,1]
clusters = {} # :: FrameID (cluster center) -> [FrameID] (the cluster -- its list of frames)
my_unclustered = set([i for i in my_frames.globalIDs_iter])
removed_vertices = set()
for center_id in clustercenters:
center_host_node = manager.find_node_of_frame(center_id)
if center_host_node is None:
raise KeyError("Next cluster center ID not found within any node.")
# Broadcasting of center.
if my_rank == center_host_node:
center_frame = my_frames.get_frame(center_id)
else:
shape = (my_frames.number_atoms, 3)
center_frame = np.empty(shape, dtype=my_frames.frames.dtype)
comm.Bcast([center_frame, my_frames.mpi_frametype], root=center_host_node)
if my_rank == 0 : logger.debug("Searching for members for center id %s", center_id)
center_frame_pointer = center_frame.ctypes.data_as(ctypes.POINTER(gp_grompy.rvec))
rmsd_buffer = np.empty(my_frames.number_frames, dtype=my_frames.frames.dtype)
metric.compute_distances(
reference_frame_pointer = center_frame_pointer,
frame_array_pointer = my_frames.get_first_frame_pointer(),
number_frames = my_frames.number_frames,
number_atoms = my_frames.number_atoms,
real_output_buffer = rmsd_buffer, # writes results to this buffer.
mask_ptr = None,
mask_dummy_value = -1.0,
)
fst = lambda x: x[0]
existsAndWithinCutoff = lambda x: (x[0] not in removed_vertices) and (0.0 <= x[1] <= cutoff)
my_members = map(fst, filter(existsAndWithinCutoff,
zip(my_frames.globalIDs_iter, rmsd_buffer))) # for striding.
# Broadcasting of members.
members_gathered = comm.allgather(my_members)
members = list(itertools.chain(*members_gathered))
if my_rank == 0 : logger.debug("Found %s members",len(members))
removed_vertices.update(members)
clusters[center_id] = list(members)
my_unclustered = my_unclustered.difference(set(members))
unclustered_gathered = comm.allgather(my_unclustered)
unclustered = list(itertools.chain(*unclustered_gathered))
logger.debug("Unclustered %s", unclustered)
for i in unclustered:
clusters[i]=[i]
logger.info("refine end")
return clusters
def cluster(Metric, project_filepath, cutoff, checkpoint_filepath=None,
flag_nopreprocess = False):
""" Cluster data
Parameters
----------
project_filepath : String
The path to the YAML project file.
cutoff : Floating
The cutoff distance passed to the Metric class.
chekpoint_filepath : string,optional
flag_nopreprocess : bool,optional
switches off preprocessing
Returns
-------
clusters: dict
a map (dictionary) from cluster center vertices C to lists of vertices,
where the lists represent the set of vertices belonging to the cluster with center C.
i.e. a map: FrameID -> [FrameID]
"""
# ================================================================
# Instantiation of helper classes.
# Initialize MPI.
comm = MPI.COMM_WORLD
mpi_size = comm.Get_size()
my_rank = comm.Get_rank()
comm.Barrier()
# Print only at node 0.
# def my_print(x):
# print x
# print0 = lambda x: my_print(x) if my_rank == 0 else None
# Say hello.
print0(rank=my_rank,msg="Initialized MPI.")
logger.debug("Hello, from node %s",my_rank)
logger.info("Reading project file at node %s",my_rank)
project = Project(existing_project_file = project_filepath)
logger.debug("Initializing manager at node %s",my_rank)
manager = Loadmanager(project.get_trajectory_lengths(),
project.get_trajectory_filepaths(),
mpi_size,my_rank)
# metric has to be instantiated by only one mpi process as it needs user input
# ie index groups
if my_rank == 0:
metric = Metric(tpr_filepath = project.get_tpr_filepath(),
stx_filepath = project.get_gro_filepath(),
ndx_filepath = project.get_ndx_filepath(),
number_dimensions = project.get_number_dimensions() )
# since we have to broadcast it we need to destroy all pointers to arrays
metric.destroy_pointers()
logger.debug("Metric initialized at node 0")
else:
metric = None
metric = comm.bcast(metric, root = 0)
print0(rank=my_rank,msg="metric object broadcasted.")
# recreate all pointers in the object's instance
metric.create_pointers()
manager.do_partition()
# Take work share.
my_partition = manager.myworkshare
(my_trajectory_filepaths, my_trajectory_lengths, \
my_trajectory_ID_offsets, my_trajectory_ID_ranges) = \
map(list, my_partition)
#print0(my_rank,"\tDistribution: {0}".format(frame_globalID_distribution))
logger.info("Reading trajectories at %s",my_rank)
my_frames = Framecollection.from_files(
stride = project.get_stride(),
trajectory_type = project.get_trajectory_type(),
trajectory_globalID_offsets = my_trajectory_ID_offsets,
trajectory_filepath_list = my_trajectory_filepaths,
trajectory_length_list = my_trajectory_lengths, )
if flag_nopreprocess == False:
# ----------------------------------------------------------------
# Preprocess trajectories (modifying them in-place).
# Metric preprocessing.
logger.debug(" Preprocessing trajectories at rank %s",my_rank)
metric.preprocess( frame_array_pointer = my_frames.get_first_frame_pointer(),
number_frames = my_frames.number_frames,
number_atoms = my_frames.number_atoms)
else:
print0(rank=my_rank,msg=" Will not preprocess trajectories")
# ================================================================
# Initial round of all-to-all neighbour counting.
# Count the number of neighbours for all frames.
# If frames are vertices and edges join frames having rmsd within the cutoff,
# then we compute and record the degree of each vertex.
if checkpoint_filepath is None:
print0(rank=my_rank,msg="Counting 'neighbours' for all frames.")
my_neighbour_count = allToAll_neighbourCount(cutoff, comm, mpi_size, my_rank,
metric, my_frames,manager) # :: Map Integer Integer
print0(rank=my_rank,msg="Synchronizing neighbour counts.")
neighbour_count_recvList = comm.allgather(my_neighbour_count)
neighbour_counts = {}
for node_neighbour_counts in neighbour_count_recvList:
for frameID in node_neighbour_counts:
try:
neighbour_counts[frameID] += node_neighbour_counts[frameID]
except KeyError:
neighbour_counts[frameID] = node_neighbour_counts[frameID]
else :
print0(rank=my_rank,msg="Using checkpoint file.")
neighbour_counts = None
print0(rank=my_rank,msg="Start clustering.")
T=time()
clusters = daura_clustering(neighbour_counts,
cutoff, comm, mpi_size, my_rank, manager,
metric, my_frames, checkpoint_filepath)
print0(rank=my_rank,msg=" Finished ... Total time: {0}".format(time()-T))
return clusters
