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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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Draft of SingleReplicaMinus
  • Loading branch information
@dwhswenson
dwhswenson committed Oct 28, 2015
commit 2634a047ebfdcc20a1c3a7b365628df0fa755c8a
47 changes: 46 additions & 1 deletion openpathsampling/pathmover.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1918,7 +1918,6 @@ class MinusMover(SubPathMover):
_is_canonical = True

def __init__(self, minus_ensemble, innermost_ensembles):

try:
innermost_ensembles = list(innermost_ensembles)
except TypeError:
Expand Down Expand Up @@ -1980,6 +1979,52 @@ def __init__(self, minus_ensemble, innermost_ensembles):

super(MinusMover, self).__init__(mover)

class SingleReplicaMinusMover(SubPathMover):
"""
Minus mover for single replica TIS.
"""
_is_canonical = True

def __init__(self, minus_ensemble, innermost_ensembles, bias=None):
try:
innermost_ensembles = list(innermost_ensembles)
except TypeError:
innermost_ensembles = [innermost_ensembles]

segment = minus_ensemble._segment_ensemble

hop_to_segment = RandomAllowedChoiceMover([
EnsembleHopMover(innermost, segment, bias=bias)
for innermost in innermost_ensembles
])

forward_minus = ConditionalSequentialMover([
hop_to_segment,
ForwardExtendMover(segment, minus_ensemble),
FinalSubtrajectorySelectMover(minus_ensemble, segment),
RandomChoiceMover([
EnsembleHopMover(minus_ensemble, innermost, bias=bias)
for innermost in innermost_ensembles
])
])

backward_minus = ConditionalSequentialMover([
hop_to_segment,
BackwardExtendMover(segment, minus_ensemble),
FirstSubtrajectorySelectMover(minus_ensemble, segment),
RandomChoiceMover([
EnsembleHopMover(minus_ensemble, innermost, bias=bias)
for innermost in innermost_ensembles
])
])

mover = EnsembleFilterMover(RandomChoiceMover(backward_minus,
forward_minus),
ensembles=innermost_ensembles)

super(SingleReplicaMinusMover, self).__init__(mover)



class PathSimulatorMover(SubPathMover):
"""
Expand Down