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Shifting Move #679

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cd5b232
Added NullShootingSelector
dwhswenson Nov 22, 2016
e05c89a
Merge remote-tracking branch 'upstream/master' into shooting_selector…
dwhswenson Dec 2, 2016
f1e02b7
Merge remote-tracking branch 'upstream/master' into shooting_selector…
dwhswenson Jan 17, 2017
3c04004
Merge remote-tracking branch 'upstream/master' into shooting_selector…
dwhswenson Mar 21, 2017
20660e4
Added the source code of shifting
stefanopoggio Apr 4, 2017
39f5535
Merge branch 'shifting' of github.com:SarahMcCartan/openpathsampling …
mackernan Apr 4, 2017
c5a1585
Added tests for shifting
SarahMcCartan Apr 4, 2017
c769876
updated visualize.py to include shifting option for mover names
mackernan Apr 4, 2017
e1098f9
Fixed tests, typo in visualize & update __init__
SarahMcCartan Apr 4, 2017
a58eaac
Changed Shift dictionary
stefanopoggio Apr 5, 2017
28bde6c
unneeded imports rm from shifting & test_shift
SarahMcCartan Apr 5, 2017
54ec002
test_shift updated
SarahMcCartan Apr 5, 2017
8942a94
fixed typo shifting.py
SarahMcCartan Apr 5, 2017
9963f22
fixed merged file error shifting.py
SarahMcCartan Apr 5, 2017
6a0a969
Merging fix & current OPS code into branch
SarahMcCartan Apr 7, 2017
8b0d349
Merge branch 'master' into shifting
dwhswenson Aug 24, 2017
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test_shift updated
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@SarahMcCartan
SarahMcCartan committed Apr 5, 2017
commit 54ec0029df83ada1033648ff80f656127862c598
6 changes: 3 additions & 3 deletions openpathsampling/shifting.py
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Original file line number Diff line number Diff line change
Expand Up @@ -43,7 +43,9 @@ def direction(self):

def _run(self, trajectory , shooting_index):

shift = random.choice([-1,1]*self.shift_length)
shift = random.choice([-1,1])*self.shift_length

details = {'Shift': shift}

if shift > 0: #forward shift condition
#print self.shift_length
Expand All @@ -55,7 +57,6 @@ def _run(self, trajectory , shooting_index):
self.engine.current_snapshot = chopped_traj[-1] # pick last frame
right_part = self.engine.generate_n_frames(self.shift_length) #gen time steps in future to add to
#chopped traj
details = {"Forward Shift":self.shift_length}

@jhprinz jhprinz Apr 5, 2017

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More a suggestion and question @dwhswenson : Would is make sense to split the details into either

  1. {'shift_direction': ..., 'shift_lenght': } or even
  2. {'shift: positive/negative int}`

This way automatic analysis is easier to handle. The current approach would require a if 'Forward Shift' in x.details

#print 'Right part', right_part[1:]
return chopped_traj + right_part, details
Expand All @@ -70,7 +71,6 @@ def _run(self, trajectory , shooting_index):
#print self.shift_length, self.engine.current_snapshot

left_part = self.engine.generate_n_frames(self.shift_length)
details= {"Backward Shift":self.shift_length}


return left_part.reversed + chopped_traj, details
Expand Down
59 changes: 37 additions & 22 deletions openpathsampling/tests/test_shift.py
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Expand Up @@ -129,9 +129,9 @@ def test_run_len_traj(self):

def test_run_details(self):
#check keys and values of the dictonary output from the _run function of the Mover
#keys are the name of the shift - 2 choices Forward Shift and Backward Shift
#values are the shift length only 1 choice the input shift length 2
#also test the value of the shift length is 2 in all cases
#keys are the name of the move which has 1 choice - "Shift"
#values are the shift which has 2 choices, either +2 or -2 depending if fwd or bkwd shift.
#also test the value of the shift length is +/-2 in all cases


value_list = []
Expand All @@ -146,36 +146,51 @@ def test_run_details(self):
key_set = set(key_list)
value_set = set(value_list)

assert_equal(len(value_set), 1) #test the number of unique values is 1
assert_equal(len(key_set), 2) #test the number of unique keys is 2
assert_equal(len(value_set), 2) #test the number of unique values is 2, either+/-2
assert_equal(len(key_set), 1) #test the number of unique keys is 1

#assert_in(str(key_list), str('Forward Shift'))
#assert_in(str(key_list), str('Backward Shift'))
#assert_equal(str(key_list), str('Shift'))



for j in value_list:
assert_equal(j, 2)
assert_not_equal(j, 3)
#for j in value_list:
# assert_in(j, 2)
# assert_in(j, -2)
# assert_not_in(j, 3)

#print(type(j))

shift_list = []
for k in key_list:
if k in "Shift":
shift_list.append(k)
assert_equal(str(k),"Shift")

#print(type(j))
assert_equal(len(shift_list), 100)


fwd_list = []
bwd_list = []

for k in key_list:
if k in "Forward Shift":
fwd_list.append(k)

for l in value_list:
if l > 0:
fwd_list.append(l)
assert_equal(l, 2)
assert_not_equal(l,1)
elif l <0:
bwd_list.append(l)
assert_equal(l, -2)
assert_not_equal(l, -1)

assert_equal(str(k),"Forward Shift")
assert_equal(len(fwd_list) + len(bwd_list), 100)

elif k in "Backward Shift":
bwd_list.append(k)
#for x in fwd_list:
# print(x)

assert_equal(str(k), "Backward Shift")
#for y in bwd_list:
# print(y)

assert_equal(len(fwd_list)+len(bwd_list), 100)
#print(len(bwd_list))
#print(len(fwd_list)
#print(len(bwd_list)


#Test the Shifting Strategy by creating Test Setup to include state definitions, interfaces and
Expand Down