density com broken & test missing
The binning relative to the center of mass (comgroup
) in density.py still relies on the SingleGroupAnalysisBase
which has been replaced by MultiGroupAnalysisBase
:
AttributeError Traceback (most recent call last)
in
----> 1 dens = density.run(begin=250)~/.local/lib/python3.7/site-packages/maicos/modules/base.py in run(self, begin, end, dt, verbose)
129 self._setup_frames(self._trajectory, begin, end, dt)
130 logger.info("Starting preparation")
--> 131 self._prepare()
132 for i, ts in enumerate(
133 self._trajectory[self.startframe:self.stopframe:self.step]):~/.local/lib/python3.7/site-packages/maicos/modules/density.py in _prepare(self)
169
170 if self.comgroup is not None:
--> 171 self.comsel = self.atomgroup.select_atoms(self.comgroup)
172 if self._verbose:
173 print("{:>15}: {:>10} atoms".format(self.comgroup,AttributeError: 'density_planar' object has no attribute 'atomgroup'
While the fix is simple this reveals that a test is missing here, cf. #28 (closed)