old_contents: """
  Test SAMS sampler options.
  
  """
  
  __author__ = 'John D. Chodera'
  
  ################################################################################
  # IMPORTS
  ################################################################################
  
  from simtk import openmm, unit
  from simtk.openmm import app
  import os, os.path
  import sys, math
  import numpy as np
  import logging
  from functools import partial
  
  ################################################################################
  # TEST SAMPLERS
  ################################################################################
  
  def test_sampler_options():
      """
      Test sampler options on a single test system.
  
      """
      from sams.tests.testsystems import WaterBoxAlchemical
      test = WaterBoxAlchemical()
      testsystem_name = test.__class__.__name__
      niterations = 5 # number of iterations to run
  
      # Test MCMCSampler sampler options.
      f = partial(test.mcmc_sampler.run, niterations)
      f.description = "Testing MCMC sampler with %s" % (testsystem_name)
      yield f
  
      # Test ExpandedEnsembleSampler samplers.
      for update_scheme in test.exen_sampler.supported_update_schemes:
          test.exen_sampler.update_scheme = update_scheme
          f = partial(test.exen_sampler.run, niterations)
          f.description = "Testing expanded ensemble sampler with %s using expanded ensemble update scheme '%s'" % (testsystem_name, update_scheme)
          yield f
  
      # Test SAMSSampler samplers.
      for update_scheme in test.exen_sampler.supported_update_schemes:
          test.exen_sampler.update_scheme = update_scheme
          for update_method in test.sams_sampler.supported_update_methods:
              test.sams_sampler.update_method = update_method
              f = partial(test.sams_sampler.run, niterations)
              f.description = "Testing SAMS sampler with %s using expanded ensemble update scheme '%s' and SAMS update method '%s'" % (testsystem_name, update_scheme, update_method)
              yield f
  
  
  if __name__=="__main__":
      test_sampler_options()
  
new_contents: """
  Test SAMS sampler options.
  
  """
  
  __author__ = 'John D. Chodera'
  
  ################################################################################
  # IMPORTS
  ################################################################################
  
  from simtk import openmm, unit
  from simtk.openmm import app
  import os, os.path
  import sys, math
  import numpy as np
  import logging
  from functools import partial
  
  ################################################################################
  # TEST SAMPLERS
  ################################################################################
  
  def test_sampler_options():
      """
      Test sampler options on a single test system.
  
      """
      from sams.tests.testsystems import WaterBoxAlchemical
      test = WaterBoxAlchemical()
      testsystem_name = test.__class__.__name__
      niterations = 5 # number of iterations to run
      test.mcmc_sampler.nsteps = 50
  
      # Test MCMCSampler sampler options.
      f = partial(test.mcmc_sampler.run, niterations)
      f.description = "Testing MCMC sampler with %s" % (testsystem_name)
      yield f
  
      # Test ExpandedEnsembleSampler samplers.
      for update_scheme in test.exen_sampler.supported_update_schemes:
          test.exen_sampler.update_scheme = update_scheme
          f = partial(test.exen_sampler.run, niterations)
          f.description = "Testing expanded ensemble sampler with %s using expanded ensemble update scheme '%s'" % (testsystem_name, update_scheme)
          yield f
  
      # Test SAMSSampler samplers.
      for update_scheme in test.exen_sampler.supported_update_schemes:
          test.exen_sampler.update_scheme = update_scheme
          for update_method in test.sams_sampler.supported_update_methods:
              test.sams_sampler.update_method = update_method
              f = partial(test.sams_sampler.run, niterations)
              f.description = "Testing SAMS sampler with %s using expanded ensemble update scheme '%s' and SAMS update method '%s'" % (testsystem_name, update_scheme, update_method)
              yield f
  
  
  if __name__=="__main__":
      test_sampler_options()
  
subject: Speed up sampler tests