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Commit 0340c25f authored by cmaffeo2's avatar cmaffeo2
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Removed some old code

parent 4d0a84c7
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segmentmodel.py
View file @ 0340c25f
......@@ -20,16 +20,16 @@ TODO:
+ fix handling of crossovers for atomic representation
+ map to atomic representation
+ add nicks
- transform ssDNA nucleotides
+ transform ssDNA nucleotides
- shrink ssDNA
- shrink dsDNA backbone
+ shrink dsDNA backbone
+ make orientation continuous
- sequence
+ sequence
- handle circular dna
+ ensure crossover bead potentials aren't applied twice
+ remove performance bottlenecks
- test for large systems
- assign sequence
+ assign sequence
- ENM
- rework Location class
- remove recursive calls
......@@ -236,193 +236,16 @@ class SegmentParticle(PointParticle):
self.intrahelical_neighbors.append(b)
b.intrahelical_neighbors.append(self)
# def get_nt_position(self,seg):
# if seg == self.parent:
# return seg.contour_to_nt_pos(self.contour_position)
# else:
# cl = [e for e in self.parent.get_connections_and_locations() if e[2].container is seg]
# dc = [(self.contour_position - A.address)**2 for c,A,B in cl]
# if len(dc) == 0:
# import pdb
# pdb.set_trace()
# i = np.argmin(dc)
# c,A,B = cl[i]
# ## TODO: generalize, removing np.abs and conditional
# delta_nt = np.abs( A.container.contour_to_nt_pos(self.contour_position - A.address) )
# B_nt_pos = seg.contour_to_nt_pos(B.address)
# if B.address < 0.5:
# return B_nt_pos-delta_nt
# else:
# return B_nt_pos+delta_nt
def get_nt_position_old(self, seg, nearest_position_on_seg=None):
if seg == self.parent:
return seg.contour_to_nt_pos(self.contour_position)
else:
def get_nt_pos(contour1, seg1, seg2):
cl = [e for e in seg1.get_connections_and_locations("intrahelical") if e[2].container is seg2]
dc = [(contour1 - A.address)**2 for c,A,B in cl]
if len(dc) == 0: return None,None
i = np.argmin(dc)
c,A,B = cl[i]
## TODO: generalize, removing np.abs and conditional
# delta_nt = np.abs( seg1.contour_to_nt_pos(contour1 - A.address) )
delta_nt = seg1.contour_to_nt_pos(contour1) - seg1.contour_to_nt_pos(A.address)
B_nt_pos = seg2.contour_to_nt_pos(B.address)
dirA = 2*(A.address > 0.5)-1
dirB = 2*(B.address < 0.5)-1
direction = dirA*dirB
if c.type_ in ("intrahelical",):
pass
elif c.type_ in ("crossover","terminal-crossover"):
direction *= -1
else:
raise Exception("Unhandled connection type {}".format(c.type_))
distance = np.abs(delta_nt)+np.abs(B_nt_pos)
return B_nt_pos + direction*delta_nt, distance
pos,dist = get_nt_pos(self.contour_position, self.parent, seg)
if pos is None:
## Particle is not directly connected
visited_segs = set(seg)
positions = []
for l in self.locations:
if l.container == self.parent: continue
if l.connection.type_ != "intrahelical": continue
pos0,dist = get_nt_pos(self.contour_position, self.parent, l.container)
assert(pos0 is not None)
pos0 = l.container.nt_pos_to_contour(pos0)
pos,dist = get_nt_pos( pos0, l.container, seg )
if pos is not None:
positions.append( pos )
assert( len(positions) > 0 )
if len(positions) > 1:
import pdb
pdb.set_trace()
pos = positions[0]
return pos
def get_nt_position(self, seg):
""" Returns the "address" of the nucleotide relative to seg in
nucleotides, taking the shortest (intrahelical) contour length route to seg
"""
if seg == self.parent:
return seg.contour_to_nt_pos(self.contour_position)
else:
pos = self.get_contour_position(seg)
return seg.contour_to_nt_pos(pos)
# def get_nt_pos(contour1, seg1, seg2):
# cl = [e for e in seg1.get_connections_and_locations("intrahelical") if e[2].container is seg2]
# dc = [(contour1 - A.address)**2 for c,A,B in cl]
# if len(dc) == 0: return None,None
# i = np.argmin(dc)
# c,A,B = cl[i]
# ## TODO: generalize, removing np.abs and conditional
# # delta_nt = np.abs( seg1.contour_to_nt_pos(contour1 - A.address) )
# delta_nt = seg1.contour_to_nt_pos(contour1) - seg1.contour_to_nt_pos(A.address)
# B_nt_pos = seg2.contour_to_nt_pos(B.address)
# dirA = 2*(A.address > 0.5)-1
# dirB = 2*(B.address < 0.5)-1
# direction = dirA*dirB
# distance = np.abs(delta_nt)+np.abs(B_nt_pos)
# return B_nt_pos + direction*delta_nt, distance
# pos,dist = get_nt_pos(self.contour_position, self.parent, seg)
cutoff = 30*3
target_seg = seg
## depth-first search
## TODO cache distances to nearby locations?
def descend_search_tree(seg, contour_in_seg, distance=0, visited_segs=[]):
nonlocal cutoff
if seg == target_seg:
# pdb.set_trace()
## Found a segment in our target
sign = (contour_in_seg == 1) - (contour_in_seg == 0)
assert( sign in (1,-1) )
if distance < cutoff: # TODO: check if this does anything
cutoff = distance
return [[distance, contour_in_seg+sign*seg.nt_pos_to_contour(distance)]]
if distance > cutoff:
return None
ret_list = []
## Find intrahelical locations in seg that we might pass through
for c,A,B in seg.get_connections_and_locations("intrahelical"):
if B.container in visited_segs: continue
dx = seg.contour_to_nt_pos( np.abs(A.address-contour_in_seg),
round_nt=False)
results = descend_search_tree( B.container, B.address,
distance+dx, visited_segs + [seg] )
if results is not None:
ret_list.extend( results )
return ret_list
results = descend_search_tree(self.parent, self.contour_position)
if results is None or len(results) == 0:
raise Exception("Could not find location in segment") # TODO better error
return sorted(results,key=lambda x:x[0])[0][1]
# def descend_search_tree(seg, target_seg, distance, from_contour):
# if distance > cutoff:
# return None
# ret_list = []
# ## Find intrahelical locations in seg that we might pass through
# for c,A,B in seg.get_connections_and_locations("intrahelical"):
# if np.isclose(A.address, from_contour): continue
# if B.container == target_seg:
# ## Found a segment in our target
# ...
# else:
# ret_list.append( [B.container, seg.num_nts] ]
# curr_seg = seg
# dist = 0
# for c,A,B in curr_seg.get_connections_and_locations("intrahelical"):
# while
# cl = [e for e in seg1.get_connections_and_locations("intrahelical") if e[2].container is seg2]
# if dist is not None and dist < closest_distance:
# closest_distance
# if pos is None:
# ## Particle is not directly connected
# visited_segs = set(seg)
# positions = []
# for l in self.locations:
# if l.container == self.parent: continue
# if l.connection.type_ != "intrahelical": continue
# pos0,dist = get_nt_pos(self.contour_position, self.parent, l.container)
# assert(pos0 is not None)
# pos0 = l.container.nt_pos_to_contour(pos0)
# pos,dist = get_nt_pos( pos0, l.container, seg )
# if pos is not None:
# positions.append( pos )
# assert( len(positions) > 0 )
# if len(positions) > 1:
# import pdb
# pdb.set_trace()
# pos = positions[0]
# return pos
def get_contour_position(self,seg):
if seg == self.parent:
return self.contour_position
......
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