1 # Copyright (C) 2010 W. Trevor King <wking@drexel.edu>
3 # This program is free software: you can redistribute it and/or modify
4 # it under the terms of the GNU General Public License as published by
5 # the Free Software Foundation, either version 3 of the License, or
6 # (at your option) any later version.
8 # This program is distributed in the hope that it will be useful,
9 # but WITHOUT ANY WARRANTY; without even the implied warranty of
10 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
11 # GNU General Public License for more details.
13 # You should have received a copy of the GNU General Public License
14 # along with this program. If not, see <http://www.gnu.org/licenses/>.
16 # The author may be contacted at <wking@drexel.edu> on the Internet, or
17 # write to Trevor King, Drudge's University, Physics Dept., 3141 Chestnut St.,
18 # Philadelphia PA 19104, USA.
21 """`Seminar` for running `sawsim` and parsing the results.
24 from __future__ import with_statement
27 from collections import namedtuple
28 except ImportError: # work around Python < 2.6
29 from ._collections import namedtuple
31 from optparse import Option
34 from random import shuffle
36 from uuid import uuid4
38 from . import __version__
39 from .manager import MANAGERS, get_manager, InvokeJob
42 SAWSIM = 'sawsim' # os.path.expand(os.path.join('~', 'bin', 'sawsim'))
43 CACHE_DIR = os.path.expanduser(os.path.join('~', '.sawsim-cache'))
44 DEFAULT_PARAM_STRING = (
45 '-s cantilever,hooke,0.05 -N1 '
47 "-s 'unfolded,wlc,{0.39e-9,28e-9}' "
48 "-k 'folded,unfolded,bell,{3.3e-4,0.25e-9}' "
52 # `Event` instances represent domain state transitions.
55 field_names=['force', 'initial_state', 'final_state'])
58 class SawsimRunner (object):
60 >>> from .manager.thread import ThreadManager
61 >>> m = ThreadManager()
62 >>> sr = SawsimRunner(sawsim='bin/sawsim', manager=m)
63 >>> for run in sr(param_string=DEFAULT_PARAM_STRING, N=2):
65 ... for i,event in enumerate(run):
66 ... print i, event # doctest: +ELLIPSIS, +NORMALIZE_WHITESPACE
68 0 Event(force=..., initial_state='folded', final_state='unfolded')
69 1 Event(force=..., initial_state='folded', final_state='unfolded')
70 2 Event(force=..., initial_state='folded', final_state='unfolded')
71 3 Event(force=..., initial_state='folded', final_state='unfolded')
72 4 Event(force=..., initial_state='folded', final_state='unfolded')
73 5 Event(force=..., initial_state='folded', final_state='unfolded')
74 6 Event(force=..., initial_state='folded', final_state='unfolded')
75 7 Event(force=..., initial_state='folded', final_state='unfolded')
77 0 Event(force=..., initial_state='folded', final_state='unfolded')
78 1 Event(force=..., initial_state='folded', final_state='unfolded')
79 2 Event(force=..., initial_state='folded', final_state='unfolded')
80 3 Event(force=..., initial_state='folded', final_state='unfolded')
81 4 Event(force=..., initial_state='folded', final_state='unfolded')
82 5 Event(force=..., initial_state='folded', final_state='unfolded')
83 6 Event(force=..., initial_state='folded', final_state='unfolded')
84 7 Event(force=..., initial_state='folded', final_state='unfolded')
89 Option("-s","--sawsim", dest="sawsim",
91 help="Set sawsim binary (%default).",
93 Option("-p","--params", dest="param_string",
95 help="Initial params for fitting (%default).",
96 default=DEFAULT_PARAM_STRING),
97 Option("-N", "--number-of-runs", dest="N",
98 metavar="INT", type='int',
99 help="Number of sawsim runs at each point in parameter space (%default).",
101 Option("-m", "--manager", dest="manager",
103 help="Job manager name (one of %s) (%%default)."
104 % (', '.join(MANAGERS)),
105 default=MANAGERS[0]),
106 Option("-C","--use-cache", dest="use_cache",
107 help="Use cached simulations if they exist (vs. running new simulations) (%default)",
108 default=False, action="store_true"),
109 Option("--clean-cache", dest="clean_cache",
110 help="Remove previously cached simulations if they exist (%default)",
111 default=False, action="store_true"),
112 Option("-d","--cache-dir", dest="cache_dir",
114 help="Cache directory for sawsim unfolding forces (%default).",
118 def __init__(self, sawsim=None, cache_dir=None,
119 use_cache=False, clean_cache=False,
123 self._sawsim = sawsim
124 if cache_dir == None:
125 cache_dir = CACHE_DIR
126 self._cache_dir = cache_dir
127 self._use_cache = use_cache
128 self._clean_cache = clean_cache
129 self._manager = manager
130 self._local_manager = False
131 self._headline = None
133 def initialize_from_options(self, options):
134 self._sawsim = options.sawsim
135 self._cache_dir = options.cache_dir
136 self._use_cache = options.use_cache
137 self._clean_cache = options.clean_cache
138 self._manager = get_manager(options.manager)()
139 self._local_manager = True
141 for param in ['param_string', 'N']:
143 call_params[param] = getattr(options, param)
144 except AttributeError:
149 if self._local_manager == True:
150 self._manager.teardown()
152 def __call__(self, param_string, N):
153 """Run `N` simulations and yield `Event` generators for each run.
155 Use the `JobManager` instance `manager` for asynchronous job
158 If `_use_cache` is `True`, store an array of unfolding forces
159 in `cache_dir` for each simulated pull. If the cached forces
160 are already present for `param_string`, do not redo the
161 simulation unless `_clean_cache` is `True`.
164 if self._use_cache == True:
165 d = self._param_cache_dir(param_string)
166 if os.path.exists(d):
167 if self._clean_cache == True:
169 self._make_cache(param_string)
171 for data in self._load_cached_data(param_string):
177 self._make_cache(param_string)
180 for i in range(count):
181 jobs[i] = self._manager.async_invoke(InvokeJob(
182 target='%s %s' % (self._sawsim, param_string)))
183 complete_jobs = self._manager.wait(
184 [job.id for job in jobs.itervalues()])
185 for i,job in jobs.iteritems():
186 j = complete_jobs[job.id]
187 assert j.status == 0, j.data['error']
188 if self._use_cache == True:
189 self._cache_run(d, j.data['stdout'])
190 yield self.parse(j.data['stdout'])
194 def _param_cache_dir(self, param_string):
196 >>> s = SawsimRunner()
197 >>> s._param_cache_dir(DEFAULT_PARAM_STRING) # doctest: +ELLIPSIS
198 '/.../.sawsim-cache/...'
201 self._cache_dir, hashlib.sha256(param_string).hexdigest())
203 def _make_cache(self, param_string):
204 cache_dir = self._param_cache_dir(param_string)
205 os.makedirs(cache_dir)
206 with open(os.path.join(cache_dir, 'param_string'), 'w') as f:
207 f.write('# version: %s\n%s\n' % (__version__, param_string))
209 def _load_cached_data(self, param_string):
210 pcd = self._param_cache_dir(param_string)
211 filenames = os.listdir(pcd)
213 for filename in filenames:
214 if not filename.endswith('.dat'):
216 with open(os.path.join(pcd, filename), 'r') as f:
217 yield self.parse(f.read())
219 def _cache_run(self, cache_dir, stdout):
220 simulation_path = os.path.join(cache_dir, '%s.dat' % uuid4())
221 with open(simulation_path, 'w') as f:
224 def parse(self, text):
225 """Parse the output of a `sawsim` run.
227 >>> text = '''#Force (N)\\tinitial state\\tFinal state
228 ... 2.90301e-10\\tfolded\\tunfolded
229 ... 2.83948e-10\\tfolded\\tunfolded
230 ... 2.83674e-10\\tfolded\\tunfolded
231 ... 2.48384e-10\\tfolded\\tunfolded
232 ... 2.43033e-10\\tfolded\\tunfolded
233 ... 2.77589e-10\\tfolded\\tunfolded
234 ... 2.85343e-10\\tfolded\\tunfolded
235 ... 2.67796e-10\\tfolded\\tunfolded
237 >>> sr = SawsimRunner()
238 >>> events = list(sr.parse(text))
241 >>> events[0] # doctest: +ELLIPSIS
242 Event(force=2.9030...e-10, initial_state='folded', final_state='unfolded')
244 ['Force (N)', 'initial state', 'Final state']
246 for line in text.splitlines():
250 elif line.startswith('#'):
251 if self._headline == None:
252 self._headline = line[len('#'):].split('\t')
254 fields = line.split('\t')
256 raise ValueError(fields)
257 force,initial_state,final_state = fields
258 yield Event(float(force), initial_state, final_state)
265 ... except SystemExit, e:
266 ... pass # doctest: +ELLIPSIS, +REPORT_UDIFF
270 -h, --help show this help message and exit
271 -s PATH, --sawsim=PATH
272 Set sawsim binary (sawsim).
276 >>> main(['--sawsim', 'bin/sawsim', '-N', '2'])
277 ... # doctest: +ELLIPSIS, +NORMALIZE_WHITESPACE
278 #Force (N) Initial state Final state
286 from optparse import OptionParser
294 usage = '%prog [options]'
296 'Python wrapper around `sawsim`. Distribute `N` runs using',
297 'one of the possible job "managers". Also supports caching',
298 'results to speed future runs.'
300 parser = OptionParser(usage, epilog=epilog)
301 for option in sr.optparse_options:
302 parser.add_option(option)
304 options,args = parser.parse_args(argv)
307 sr_call_params = sr.initialize_from_options(options)
310 for run in sr(**sr_call_params):
311 if first_run == True:
313 run = list(run) # force iterator evaluation
314 if sr._headline != None:
315 print '#%s' % '\t'.join(sr._headline)
317 print '\t'.join([str(x) for x in event])