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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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test_first_hop_fails
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@dwhswenson
dwhswenson committed Nov 2, 2015
commit 31ffec173834197c44380f06aa23779a62e25460
15 changes: 15 additions & 0 deletions openpathsampling/tests/testpathmover.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1211,4 +1211,19 @@ def test_successful_move(self):
seg_dir[key] = 1
assert_equal(len(seg_dir.keys()), 2)

def test_first_hop_fails(self):
crossing_traj = make_1d_traj([-0.11, 0.11, 0.31, 1.01], [1.0]*4)
crossing_samp = Sample(replica=0, trajectory=crossing_traj,
ensemble=self.innermost)
gs = SampleSet([crossing_samp])
gs.sanity_check()

change = self.mover.move(gs)
assert_equal(len(change.results), 0)
sub_trials = change.subchange.subchange.trials
assert_equal(len(sub_trials), 1)
assert_equal(sub_trials[0].trajectory, crossing_traj)
assert_equal(sub_trials[0].ensemble, self.minus._segment_ensemble)

def test_extension_fails(self):
raise SkipTest