def process_args(self, args):
self.progress.process_args(args)
self.data_reader.process_args(args)
with self.data_reader:
self.iter_range.process_args(args)
self.task_callable = get_object(args.task_callable, path=['.'])
if args.crawler_instance is not None:
self.crawler = get_object(args.crawler_instance, path=['.'])
else:
self.crawler = WESTPACrawler()
def process_args(self, args):
self.progress.process_args(args)
self.data_reader.process_args(args)
with self.data_reader:
self.iter_range.process_args(args)
self.task_callable = get_object(args.task_callable, path=['.'])
if args.crawler_instance is not None:
self.crawler = get_object(args.crawler_instance, path=['.'])
else:
self.crawler = WESTPACrawler()
def process_args(self, args):
if args.construct_dataset:
self.dsspec = FnDSSpec(self.h5filename, get_object(args.construct_dataset,path=['.']))
elif args.dsspecs:
self.dsspec = MultiDSSpec([SingleSegmentDSSpec.from_string(dsspec, self.h5filename)
for dsspec in args.dsspecs])
else:
# we can only get here if a default dataset name was specified
assert self.default_dsname
self.dsspec = SingleSegmentDSSpec(self.h5filename, self.default_dsname)
def get_mapper_func(self, plugin_config):
try:
methodname = plugin_config['mapper_func']
except KeyError:
return False
mapper_func = extloader.get_object(methodname)
log.info('loaded adaptive voronoi mapper function {!r}'.format(mapper_func))
return mapper_func
def get_dfunc_method(self, plugin_config):
try:
methodname = plugin_config['dfunc_method']
except KeyError:
raise ConfigItemMissing('dfunc_method')
dfunc_method = extloader.get_object(methodname)
log.info('loaded adaptive voronoi dfunc method {!r}'.format(dfunc_method))
return dfunc_method
def get_dfunc_method(self, plugin_config):
try:
methodname = plugin_config["dfunc_method"]
except KeyError:
raise ConfigItemMissing("dfunc_method")
dfunc_method = extloader.get_object(methodname)
log.info("loaded stringmethod dfunc method {!r}".format(dfunc_method))
return dfunc_method
def process_args(self, args):
self.progress.process_args(args)
self.data_reader.process_args(args)
with self.data_reader:
self.iter_range.process_args(args)
# Set the attributes according to arguments
self.output_filename = args.output
self.tm_filename = args.transition_matrix
if args.postprocess_function:
self.postprocess_function = get_object(args.postprocess_function,
path=["."])
def get_dfunc_method(self, plugin_config):
try:
methodname = plugin_config['dfunc_method']
except KeyError:
raise ConfigItemMissing('dfunc_method')
dfunc_method = extloader.get_object(methodname)
log.info('loaded stringmethod dfunc method {!r}'.format(dfunc_method))
return dfunc_method
def load_plugins(self):
try:
plugins_config = westpa.rc.config['west', 'plugins']
except KeyError:
return
for plugin_config in (plugins_config or []):
plugin_name = plugin_config['plugin']
if plugin_config.get('enabled', True):
log.info('loading plugin {!r}'.format(plugin_name))
plugin = extloader.get_object(plugin_name)(self, plugin_config)
log.debug('loaded plugin {!r}'.format(plugin))
def load_plugins(self):
try:
plugins_config = westpa.rc.config['west', 'plugins']
except KeyError:
return
for plugin_config in (plugins_config or []):
plugin_name = plugin_config['plugin']
if plugin_config.get('enabled', True):
log.info('loading plugin {!r}'.format(plugin_name))
plugin = extloader.get_object(plugin_name)(self, plugin_config)
log.debug('loaded plugin {!r}'.format(plugin))
def process_args(self, args):
self.progress.process_args(args)
self.data_reader.process_args(args)
with self.data_reader:
self.iter_range.process_args(args)
predicate = get_object(args.predicate_function,path=['.'])
if not callable(predicate):
raise TypeError('predicate object {!r} is not callable'.format(predicate))
self.predicate = predicate
self.invert = bool(args.invert)
self.include_ancestors = bool(args.include_ancestors)
self.output_filename = args.output
def process_args(self, args):
self.progress.process_args(args)
self.data_reader.process_args(args)
with self.data_reader:
self.iter_range.process_args(args)
predicate = get_object(args.predicate_function, path=['.'])
if not callable(predicate):
raise TypeError(
'predicate object {!r} is not callable'.format(predicate))
self.predicate = predicate
self.invert = bool(args.invert)
self.include_ancestors = bool(args.include_ancestors)
self.output_filename = args.output
def get_avgpos_method(self, plugin_config):
try:
methodname = plugin_config['avgpos_method']
except KeyError:
raise ConfigItemMissing('avgpos_method')
if methodname.lower() == 'cartesian':
avgpos_method = self.avgpos_cartesian
else:
avgpos_method = extloader.get_object(methodname)
log.info('loaded stringmethod avgpos method {!r}'.format(avgpos_method))
return avgpos_method
def get_avgpos_method(self, plugin_config):
try:
methodname = plugin_config["avgpos_method"]
except KeyError:
raise ConfigItemMissing("avgpos_method")
if methodname.lower() == "cartesian":
avgpos_method = self.avgpos_cartesian
else:
avgpos_method = extloader.get_object(methodname)
log.info("loaded stringmethod avgpos method {!r}".format(avgpos_method))
return avgpos_method
def get_string_method(self, plugin_config):
try:
methodname = plugin_config['string_method']
except KeyError:
raise ConfigItemMissing('string_method')
if methodname.lower() == 'default':
str_method = DefaultStringMethod
else:
str_method = extloader.get_object(methodname)
assert issubclass(str_method, WESTStringMethod)
log.debug('loaded stringmethod string method {!r}'.format(str_method))
return str_method
def get_string_method(self, plugin_config):
try:
methodname = plugin_config["string_method"]
except KeyError:
raise ConfigItemMissing("string_method")
if methodname.lower() == "default":
str_method = DefaultStringMethod
else:
str_method = extloader.get_object(methodname)
assert issubclass(str_method, WESTStringMethod)
log.debug("loaded stringmethod string method {!r}".format(str_method))
return str_method
def mapper_from_function(funcspec):
'''Return a mapper constructed by calling a function in a named module.
``funcspec`` should be formatted as ``[PATH]:MODULE.FUNC``. This function
loads MODULE, optionally adding PATH to the search path, then returns MODULE.FUNC()'''
if ':' in funcspec:
(pathpart, funcpart) = funcspec.rsplit(':')
pathinfo = ['.'] + pathpart.split(':')
else:
funcpart = funcspec
pathinfo = ['.']
fn = get_object(funcpart,['.'] + pathinfo)
mapper = fn()
log.debug('loaded {!r} from {!r}'.format(mapper,fn))
return mapper
def process_args(self, args):
self.plotscale = args.plotscale
self.input_h5 = h5py.File(args.input, 'r')
self.plot_output_filename = args.plot_output
self.hdf5_output_filename = args.hdf5_output
self.plot_contour = args.plot_contour
if args.title:
self.plottitle = args.title
if args.range:
self.plotrange = self.parse_range(args.range)
if args.firstdim:
self.dimensions.append(self.parse_dimspec(args.firstdim))
if not args.firstdim:
self.dimensions.append({'idim': 0, 'label': 'dimension 0'})
if args.enerzero:
lenerzero = args.enerzero.lower()
if lenerzero not in ('min', 'max'):
try:
self.enerzero = float(args.enerzero)
except ValueError:
raise ValueError('invalid energy zero point {!r}'.format(
args.enerzero))
else:
self.enerzero = lenerzero
else:
self.enerzero = 'min'
self.avail_iter_start, self.avail_iter_stop = h5io.get_iter_range(
self.input_h5['histograms'])
try:
self.avail_iter_step = h5io.get_iter_step(
self.input_h5['histograms'])
except KeyError:
self.avail_iter_step = 1
log.info(
'HDF5 file {!r} contains data for iterations {} -- {} with a step of {}'
.format(args.input, self.avail_iter_start, self.avail_iter_stop,
self.avail_iter_step))
if args.postprocess_function:
self.postprocess_function = get_object(args.postprocess_function,
path=['.'])
def process_args(self, args):
self.plotscale = args.plotscale
self.input_h5 = h5py.File(args.input, 'r')
self.plot_output_filename = args.plot_output
self.hdf5_output_filename = args.hdf5_output
self.plot_contour = args.plot_contour
if args.title:
self.plottitle = args.title
if args.range:
self.plotrange = self.parse_range(args.range)
if args.firstdim:
self.dimensions.append(self.parse_dimspec(args.firstdim))
if not args.firstdim:
self.dimensions.append({'idim': 0, 'label':'dimension 0'})
if args.enerzero:
lenerzero = args.enerzero.lower()
if lenerzero not in ('min', 'max'):
try:
self.enerzero = float(args.enerzero)
except ValueError:
raise ValueError('invalid energy zero point {!r}'.format(args.enerzero))
else:
self.enerzero = lenerzero
else:
self.enerzero = 'min'
self.avail_iter_start, self.avail_iter_stop = h5io.get_iter_range(self.input_h5['histograms'])
try:
self.avail_iter_step = h5io.get_iter_step(self.input_h5['histograms'])
except KeyError:
self.avail_iter_step = 1
log.info('HDF5 file {!r} contains data for iterations {} -- {} with a step of {}'.format(args.input,
self.avail_iter_start,
self.avail_iter_stop,
self.avail_iter_step))
if args.postprocess_function:
self.postprocess_function = get_object(args.postprocess_function,path=['.'])
def process_args(self, args):
self.progress.process_args(args)
self.data_reader.process_args(args)
# Necessary to open the file to get the current iteration
# if we want to use the mapper in the file
self.data_reader.open(mode='r+')
self.n_iter = self.data_reader.current_iteration
# If we decide to use this option for iteration selection:
# getattr(args,'bins_from_h5file',None) or self.data_reader.current_iteration
with self.data_reader:
self.dssynth.h5filename = self.data_reader.we_h5filename
self.dssynth.process_args(args)
if args.config_from_file == False:
self.binning.set_we_h5file_info(self.n_iter, self.data_reader)
self.binning.process_args(args)
self.output_filename = args.output
if args.config_from_file:
if not args.scheme:
raise ValueError('A scheme must be specified.')
else:
self.load_config_from_west(args.scheme)
elif args.states:
self.parse_cmdline_states(args.states)
elif args.states_from_file:
self.load_state_file(args.states_from_file)
elif args.states_from_function:
self.load_states_from_function(
get_object(args.states_from_function, path=['.']))
if self.states and len(self.states) < 2:
raise ValueError('zero, two, or more macrostates are required')
#self.output_file = WESTPAH5File(args.output, 'w', creating_program=True)
log.debug('state list: {!r}'.format(self.states))
self.subsample = args.subsample if args.subsample is not None else False
def process_args(self, args):
self.progress.process_args(args)
self.data_reader.process_args(args)
with self.data_reader:
self.dssynth.h5filename = self.data_reader.we_h5filename
self.dssynth.process_args(args)
self.binning.process_args(args)
if args.states:
self.parse_cmdline_states(args.states)
elif args.states_from_file:
self.load_state_file(args.states_from_file)
elif args.states_from_function:
self.load_states_from_function(get_object(args.states_from_function,path=['.']))
if self.states and len(self.states) < 2:
raise ValueError('zero, two, or more macrostates are required')
#self.output_file = WESTPAH5File(args.output, 'w', creating_program=True)
self.output_filename = args.output
log.debug('state list: {!r}'.format(self.states))
def process_args(self, args):
self.progress.process_args(args)
self.data_reader.process_args(args)
with self.data_reader:
self.dssynth.h5filename = self.data_reader.we_h5filename
self.dssynth.process_args(args)
self.binning.process_args(args)
if args.states:
self.parse_cmdline_states(args.states)
elif args.states_from_file:
self.load_state_file(args.states_from_file)
elif args.states_from_function:
self.load_states_from_function(
get_object(args.states_from_function, path=['.']))
if self.states and len(self.states) < 2:
raise ValueError('zero, two, or more macrostates are required')
#self.output_file = WESTPAH5File(args.output, 'w', creating_program=True)
self.output_filename = args.output
log.debug('state list: {!r}'.format(self.states))
def __init__(self, rc=None):
super(ExecutablePropagator,self).__init__(rc)
# A mapping of environment variables to template strings which will be
# added to the environment of all children launched.
self.addtl_child_environ = dict()
# A mapping of executable name ('propagator', 'pre_iteration', 'post_iteration') to
# a dictionary of attributes like 'executable', 'stdout', 'stderr', 'environ', etc.
self.exe_info = {}
self.exe_info['propagator'] = {}
self.exe_info['pre_iteration'] = {}
self.exe_info['post_iteration'] = {}
self.exe_info['get_pcoord'] = {}
self.exe_info['gen_istate'] = {}
# A mapping of data set name ('pcoord', 'coord', 'com', etc) to a dictionary of
# attributes like 'loader', 'dtype', etc
self.data_info = {}
self.data_info['pcoord'] = {}
# Validate configuration
config = self.rc.config
for key in [('west','executable','propagator','executable'),
('west','data','data_refs','segment'),
('west','data','data_refs','basis_state'),
('west','data','data_refs','initial_state')]:
config.require(key)
self.segment_ref_template = config['west','data','data_refs','segment']
self.basis_state_ref_template = config['west','data','data_refs','basis_state']
self.initial_state_ref_template = config['west','data','data_refs','initial_state']
# Load additional environment variables for all child processes
self.addtl_child_environ.update({k:str(v) for k,v in (config['west','executable','environ'] or {}).iteritems()})
# Load configuration items relating to child processes
for child_type in ('propagator', 'pre_iteration', 'post_iteration', 'get_pcoord', 'gen_istate'):
child_info = config.get(['west','executable',child_type])
if not child_info:
continue
info_prefix = ['west', 'executable', child_type]
# require executable to be specified if anything is specified at all
config.require(info_prefix+['executable'])
self.exe_info[child_type]['executable'] = child_info['executable']
self.exe_info[child_type]['stdin'] = child_info.get('stdin', os.devnull)
self.exe_info[child_type]['stdout'] = child_info.get('stdout', None)
self.exe_info[child_type]['stderr'] = child_info.get('stderr', None)
self.exe_info[child_type]['cwd'] = child_info.get('cwd', None)
if child_type not in ('propagator', 'get_pcoord', 'gen_istate'):
self.exe_info[child_type]['enabled'] = child_info.get('enabled',True)
else:
# for consistency, propagator, get_pcoord, and gen_istate can never be disabled
self.exe_info[child_type]['enabled'] = True
# apply environment modifications specific to this executable
self.exe_info[child_type]['environ'] = {k:str(v) for k,v in (child_info.get('environ') or {}).iteritems()}
log.debug('exe_info: {!r}'.format(self.exe_info))
# Load configuration items relating to dataset input
self.data_info['pcoord'] = {'name': 'pcoord',
'loader': pcoord_loader,
'enabled': True,
'filename': None}
dataset_configs = config.get(['west', 'executable', 'datasets']) or []
for dsinfo in dataset_configs:
try:
dsname = dsinfo['name']
except KeyError:
raise ValueError('dataset specifications require a ``name`` field')
if dsname != 'pcoord':
check_bool(dsinfo.setdefault('enabled', True))
else:
# can never disable pcoord collection
dsinfo['enabled'] = True
loader_directive = dsinfo.get('loader')
if loader_directive:
loader = get_object(loader_directive)
elif dsname != 'pcoord':
loader = aux_data_loader
dsinfo['loader'] = loader
self.data_info.setdefault(dsname,{}).update(dsinfo)
log.debug('data_info: {!r}'.format(self.data_info))
def __init__(self, sim_manager, plugin_config):
super(StringDriver, self).__init__()
if not sim_manager.work_manager.is_master:
return
self.work_manager = sim_manager.work_manager
self.sim_manager = sim_manager
self.data_manager = sim_manager.data_manager
self.system = sim_manager.system
# Parameters from config file
self.windowsize = plugin_config.get("windowsize", 10)
self.tensor_windowsize = plugin_config.get("tensor_windowsize", self.windowsize)
self.update_interval = plugin_config.get("update_interval", 10)
self.initial_update = plugin_config.get("initial_update", 20)
self.priority = plugin_config.get("priority", 0)
self.write_avg_pos = check_bool(plugin_config.get("write_avgpos", True))
self.do_update = check_bool(plugin_config.get("do_update", True))
self.init_from_data = check_bool(plugin_config.get("init_from_data", True))
self.update_metric_tensor = check_bool(plugin_config.get("do_tensor_update", False))
# Try to load a supplied function to calculate metric tensor, if provided
# Otherwise, set 'tensor_func' to None, and take care of it later
# NOTE: if no tensor_func provided, will automatically set the metric tensor to None (eg. use default dfunc)
try:
methodname = plugin_config["tensor_function"]
self.tensor_func = extloader.get_object(methodname)
except:
self.tensor_func = None
self.dfunc = self.get_dfunc_method(plugin_config)
# Load method to calculate average position in a bin
# If the method is defined in an external module, correctly bind it
ap = self.get_avgpos_method(plugin_config)
if hasattr(ap, "im_class"):
self.get_avgpos = ap
else:
self.get_avgpos = types.MethodType(ap, self)
# Get initial set of string centers
centers = self.get_initial_centers()
ndim = centers.shape[1]
# Grab inverse metric tensor from h5 file or system, if provided - otherwise set to None
self.inv_tensor = self.get_initial_tensor()
try:
sm_params = self.system.sm_params
except AttributeError as e:
log.error(
"String Driver Error: system does not define sm_params."
"This is required and should be added to the system definition; {}".format(e)
)
raise
# Initialize the string
str_method = self.get_string_method(plugin_config)
try:
self.strings = str_method(centers, **sm_params)
except (TypeError, AssertionError) as e:
log.error("String Driver Error: Failed during initialization of string method: {}".format(e))
raise
# Update the BinMapper
self.update_bin_mapper()
# Register callback
sim_manager.register_callback(sim_manager.prepare_new_iteration, self.prepare_new_iteration, self.priority)
westpa.rc.pstatus("-westext.stringmethod -----------------\n")
westpa.rc.pstatus("windowsize: {}\n".format(self.windowsize))
westpa.rc.pstatus("update interval: {}\n".format(self.update_interval))
westpa.rc.pstatus("initial update: {}\n".format(self.initial_update))
westpa.rc.pstatus("priority: {}\n".format(self.priority))
westpa.rc.pstatus("write average positions: {}\n".format(self.write_avg_pos))
westpa.rc.pstatus("do update: {}\n".format(self.do_update))
westpa.rc.pstatus("initialize from WE data: {}\n".format(self.init_from_data))
westpa.rc.pstatus("----------------------------------------\n")
westpa.rc.pflush()
