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Single Replica Minus Mover #350

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Merged
jhprinz merged 11 commits into from
Nov 3, 2015
Merged

Single Replica Minus Mover #350

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2634a04
Draft of SingleReplicaMinus
dwhswenson Oct 28, 2015
2b23c1d
SRMinus runs without failure
dwhswenson Oct 29, 2015
025ad84
SRMinus: partial testing for correctness
dwhswenson Oct 29, 2015
760a71f
Finish primary test for SRMinus
dwhswenson Nov 1, 2015
ad75930
Merge remote-tracking branch 'upstream/master' into sr_minus_mover
dwhswenson Nov 1, 2015
c46145e
Post-merge fix
dwhswenson Nov 1, 2015
31ffec1
test_first_hop_fails
dwhswenson Nov 2, 2015
c717320
SRMinus.test_extension_fails
dwhswenson Nov 2, 2015
b25b0e9
Draft of SRMinusStrat
dwhswenson Nov 2, 2015
ce6410e
testSRMinusStrat.test_make_movers
dwhswenson Nov 2, 2015
aa12f9d
Make SRMinus subclass of Minus
dwhswenson Nov 2, 2015
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Make SRMinus subclass of Minus 
Hypothetically, this might be useful if someone insists on using
`isinstance` to identify movers of "minus" type. However, I would *strongly*
discourage that usage; there are many better ways to do it. (Use MoveScheme,
or find the movers associated with moves involving the minus ensemble....
perhaps other things)
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@dwhswenson
dwhswenson committed Nov 2, 2015
commit aa12f9d5741cd405da89ebe9f41579cea6610f17
8 changes: 3 additions & 5 deletions openpathsampling/pathmover.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1924,17 +1924,14 @@ def __init__(self, minus_ensemble, innermost_ensembles):

super(MinusMover, self).__init__(mover)

class SingleReplicaMinusMover(SubPathMover):
class SingleReplicaMinusMover(MinusMover):
"""
Minus mover for single replica TIS.

In SRTIS, the minus mover doesn't actually keep an active sample in the
minus interface. Instead, it just puts the newly generated segment into
the innermost ensemble.
"""
_is_canonical = True


def __init__(self, minus_ensemble, innermost_ensembles, bias=None):
try:
innermost_ensembles = list(innermost_ensembles)
Expand Down Expand Up @@ -1980,7 +1977,8 @@ def __init__(self, minus_ensemble, innermost_ensembles, bias=None):
forward_minus]),
ensembles=innermost_ensembles)

super(SingleReplicaMinusMover, self).__init__(mover)
# we skip MinusMover's init and go to the grandparent
super(MinusMover, self).__init__(mover)



Expand Down
3 changes: 0 additions & 3 deletions openpathsampling/tests/testpathmover.py
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Expand Up @@ -1138,9 +1138,6 @@ def setup(self):
def test_is_ensemble_change_mover(self):
assert_equal(self.mover.is_ensemble_change_mover, True)

def test_is_canonical(self):
assert_equal(self.mover.is_canonical, True)

def test_successful_move(self):
init_innermost = make_1d_traj(self.list_innermost, [1.0]*5)
init_sample = Sample(
Expand Down