1 # Copyright (C) 2009-2010 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.
20 from __future__ import with_statement
24 from . import __version__, log
25 from .histogram import Histogram
26 from .manager import MANAGERS, get_manager
27 from .sawsim import SawsimRunner
30 def sawsim_histogram(sawsim_runner, param_string, N=400, bin_edges=None):
31 """Run `N` simulations and return a histogram with `bin_edges`.
33 If `bin_edges == None`, return a numpy array of all unfolding
37 for run in sawsim_runner(param_string=param_string, N=N):
38 events.extend([event.force for event in run
39 if (event.initial_state == 'folded'
40 and event.final_state == 'unfolded')])
41 events = numpy.array(events)
45 h.from_data(events, bin_edges)
51 >>> main(['--sawsim', 'bin/sawsim', '-N', '2'])
52 ... # doctest: +ELLIPSIS, +NORMALIZE_WHITESPACE
53 #Force (N) Unfolding events
56 from optparse import OptionParser
64 usage = '%prog [options]'
66 'Generate an unfolding force histogram from a series of `sawsim`',
69 parser = OptionParser(usage, epilog=epilog)
70 for option in sr.optparse_options:
71 parser.add_option(option)
72 parser.add_option("-w", "--bin-width", dest="bin_width",
73 metavar="FLOAT", type='float',
74 help="Histogram bin width in newtons (%default).",
77 options,args = parser.parse_args(argv)
79 sr_call_params = sr.initialize_from_options(options)
81 events = sawsim_histogram(
82 sawsim_runner=sr, bin_edges=None, **sr_call_params)
86 if options.bin_width == None:
87 sys.stdout.write('# Unfolding force (N)\n')
88 events.tofile(sys.stdout, sep='\n')
89 sys.stdout.write('\n')
92 h.from_data(events, bin_edges=h.calculate_bin_edges(
93 events, options.bin_width))
94 h.headings = ['Force (N)', 'Unfolding events']
95 h.to_stream(sys.stdout)