def test_clone(self):
store = Storage(filename=self.filename, template=self.template_snapshot, mode='w')
assert(os.path.isfile(self.filename))
copy = self.template_snapshot.copy()
store.save(copy)
store.save(self.traj)
store.clone(filename=self.filename_clone, subset = self.solute_indices)
# clone the storage and reduce the number of atoms to only solute
store2 = Storage(filename=self.filename_clone, mode='a')
# do some tests, if this is still the same data
compare_snapshot(
store2.snapshots.load(0),
store.snapshots.load(0).subset(self.solute_indices)
)
compare_snapshot(
store2.snapshots.load(1),
store.snapshots.load(1).subset(self.solute_indices)
)
store.close()
store2.close()
pass
def test_clone(self):
store = Storage(filename=self.filename, template=self.template_snapshot, mode='w')
assert(os.path.isfile(self.filename))
copy = self.template_snapshot.copy()
store.save(copy)
store.save(self.traj)
store.clone(filename=self.filename_clone, subset = self.solute_indices)
# clone the storage and reduce the number of atoms to only solute
store2 = Storage(filename=self.filename_clone, mode='a')
# do some tests, if this is still the same data
compare_snapshot(
store2.snapshots.load(0),
store.snapshots.load(0).subset(self.solute_indices)
)
compare_snapshot(
store2.snapshots.load(1),
store.snapshots.load(1).subset(self.solute_indices)
)
store.close()
store2.close()
pass
"""
This is an example file of how to remove water from a netCDF file.
@author: Jan-Hendrik Prinz
"""
from openpathsampling.storage import Storage
if __name__=="__main__":
storage = Storage(
filename="trajectory.nc",
mode='a'
)
solute = range(22)
storage.clone('test_solute.nc', subset=None)
storage.close()
storage2 = Storage('test_solute.nc')
storage2.clone('test_solute2.nc', subset=solute)
