Error when retrieving a State from RPMDIntegrator?

[Joe Napoli]

Hello, I'd like to report an error I encounter when using the RPMDIntegrator in the latest version of OpenMM. When I call getState() on the RPMDIntegrator I receive the following error:

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Traceback (most recent call last):
  File "run-dynamics.py", line 135, in <module>
    state = simulation.integrator.getState(0, getPositions=True)
  File "/cstor/stanford/tem26/users/jnapoli/anaconda/lib/python2.7/site-packages/simtk/openmm/openmm.py", line 3652, in getState
    self._getStateAsLists(getP, getV, getF, getE, getPa, getPd, enforcePeriodic, groups_mask)
TypeError: _getStateAsLists() takes exactly 10 arguments (9 given)

_getStateAsLists() seems to be missing an argument. Am I calling getState() incorrectly in the example above?

Thank you!

Joe

[Peter Eastman]

Which version of OpenMM is this with? 7.1.1, or the latest development code from github?

[Joe Napoli]

Hi Peter,

It is with version 7.1.1 installed via conda:

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# packages in environment at /cstor/stanford/tem26/users/jnapoli/anaconda:
#
openmm                    7.1.1                    py27_0    omnia

-Joe

[Peter Eastman]

I'm not sure what's going on with that, but could you try the latest development code? I'm pretty sure the error won't happen there, because _getStateAsLists() doesn't exist anywhere. We've rewritten the whole way states get represented in Python. So this should be fixed in the next release.

Peter