2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2015, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
37 from gromacs import Options
38 from gromacs import TrajectoryAnalysis
40 class GromacsPipeline(TrajectoryAnalysis.TrajectoryAnalysisModule):
43 name="PythonPipeline",
44 description="Pipeline of modules created with Python",
48 super(GromacsPipeline, self).__init__(name, description)
50 self.optionsHolder = Options.PyOptionsHolder()
55 for module, options in modules:
56 if not isinstance(module, TrajectoryAnalysis.TrajectoryAnalysisModule):
57 info_name = module + "Info"
58 if not hasattr(TrajectoryAnalysis, info_name):
59 raise ValueError("There is no module named {}".format(name))
61 module = getattr(TrajectoryAnalysis, info_name).create()
63 options_list = [name] + shlex.split(options)
66 for i in range(module.datasetCount()):
67 module.datasetFromIndex(i).requestStorage(-1)
69 self.modules.append(module)
70 self.options.append(options_list)
72 def initOptions(self, options, settings):
73 settings.setHelpText(self.description())
79 return self.options[i]
81 def initAnalysis(self, settings, top):
84 def analyzeFrame(self, frnr, frame, pbc, data):
87 def finishAnalysis(self, nframes):
90 def writeOutput(self):
97 TrajectoryAnalysis.runAsMain(self, argv)
99 def runPipeline(argv=None, *args, **kwargs):
100 pipeline = GromacsPipeline(*args, **kwargs)