##############################################################################
# adaptiveMD: A Python Framework to Run Adaptive Molecular Dynamics (MD)
# Simulations on HPC Resources
# Copyright 2017 FU Berlin and the Authors
#
# Authors: Jan-Hendrik Prinz
# Contributors:
#
# `adaptiveMD` is free software: you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as
# published by the Free Software Foundation, either version 2.1
# of the License, or (at your option) any later version.
#
# This library is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with MDTraj. If not, see <http://www.gnu.org/licenses/>.
##############################################################################
# Create compute units for various simulation tools
from adaptivemd.generator import PythonRPCTaskGenerator
from adaptivemd.event import Event
[docs]class Analysis(PythonRPCTaskGenerator):
"""
A generator for tasks that represent analysis of trajectories
"""
pass
[docs]class DoAnalysis(Event):
def __init__(self, when, modeller):
super(DoAnalysis, self).__init__(when)
self.do(modeller.task_run_msm)