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tbgl
tools
mrdna
Commits
314efe04
Commit
314efe04
authored
Mar 02, 2018
by
cmaffeo2
Browse files
Added parser for maya files and fixed some issues with segmentmodel
parent
287af0d9
Changes
4
Expand all
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Inline
Side-by-side
arbdmodel.py
View file @
314efe04
...
...
@@ -104,8 +104,9 @@ class Parent():
def
add_exclusion
(
self
,
i
,
j
):
## TODO: how to handle duplicating and cloning bonds
beads
=
[
b
for
b
in
self
]
for
b
in
(
i
,
j
):
assert
(
b
in
beads
)
## TODO: perform following check elsewhere
# beads = [b for b in self]
# for b in (i,j): assert(b in beads)
self
.
exclusions
.
append
(
(
i
,
j
)
)
def
get_bonds
(
self
):
...
...
@@ -262,7 +263,7 @@ class ParticleType():
def
_equal_check
(
a
,
b
):
if
a
.
name
==
b
.
name
:
if
a
.
__hash_key
()
!=
b
.
__hash_key
():
raise
Exception
(
"
Badly formed
ParticleTypes have 'name'
collision
"
)
raise
Exception
(
"
Two different
ParticleTypes have
same
'name'
attribute
"
)
def
__eq__
(
a
,
b
):
a
.
_equal_check
(
b
)
...
...
segmentmodel.py
View file @
314efe04
...
...
@@ -64,7 +64,7 @@ class Segment(ConnectableElement, Group):
radius
=
1
,
)
# orientation_bond = HarmonicBond(10,2)
orientation_bond
=
HarmonicBond
(
30
,
1.5
)
orientation_bond
=
HarmonicBond
(
30
,
1.5
,
rRange
=
(
0
,
500
)
)
ssDNA_particle
=
ParticleType
(
"S"
,
diffusivity
=
43.5
,
...
...
@@ -148,12 +148,27 @@ class Segment(ConnectableElement, Group):
# self._bead_model_max_nts_per_bead = max_nts_per_bead
direction
=
self
.
end_position
-
self
.
start_position
num_beads
=
self
.
_get_num_beads
(
max_basepairs_per_bead
,
max_nucleotides_per_bead
)
nts_per_bead
=
float
(
self
.
num_nts
)
/
num_beads
twist_per_bead
=
nts_per_bead
*
self
.
twist_per_nt
last
=
None
if
num_beads
<=
2
:
## not yet implemented for dsDNA
assert
(
isinstance
(
self
,
SingleStrandedSegment
)
)
b
=
self
.
_generate_one_bead
(
self
.
start_position
,
self
.
num_nts
,
self
.
start_orientation
)
self
.
children
.
append
(
b
)
self
.
beads
.
append
(
b
)
# don't add orientation bead
self
.
_assign_particles_to_locations
()
return
assert
(
np
.
linalg
.
norm
(
direction
)
>
0
)
for
i
in
range
(
num_beads
+
1
):
nts
=
nts_per_bead
if
i
==
0
or
i
==
num_beads
:
...
...
@@ -177,7 +192,7 @@ class Segment(ConnectableElement, Group):
if
"orientation_bead"
in
b
.
__dict__
:
o
=
b
.
orientation_bead
self
.
children
.
append
(
o
)
self
.
add_bond
(
b
,
o
,
Segment
.
orientation_bond
)
self
.
add_bond
(
b
,
o
,
Segment
.
orientation_bond
,
exclude
=
True
)
# if last is not None:
# self.add_bond( i=last, j=b, bond="ssdna" )
...
...
@@ -228,26 +243,26 @@ class DoubleStrandedSegment(Segment):
self
.
end3
=
Location
(
self
,
address
=-
1
,
type_
=
"end3"
)
## Convenience methods
def
connect_start5
(
self
,
end3
,
force_connection
=
False
):
def
connect_start5
(
self
,
end3
,
type_
=
"intrahelical"
,
force_connection
=
False
):
if
isinstance
(
end3
,
SingleStrandedSegment
):
end3
=
end3
.
end3
self
.
_connect_ends
(
self
.
start5
,
end3
,
force_connection
=
force_connection
)
def
connect_start3
(
self
,
end5
,
force_connection
=
False
):
self
.
_connect_ends
(
self
.
start5
,
end3
,
type_
,
force_connection
=
force_connection
)
def
connect_start3
(
self
,
end5
,
type_
=
"intrahelical"
,
force_connection
=
False
):
if
isinstance
(
end5
,
SingleStrandedSegment
):
end5
=
end5
.
end5
self
.
_connect_ends
(
self
.
start3
,
end5
,
force_connection
=
force_connection
)
def
connect_end3
(
self
,
end5
,
force_connection
=
False
):
self
.
_connect_ends
(
self
.
start3
,
end5
,
type_
,
force_connection
=
force_connection
)
def
connect_end3
(
self
,
end5
,
type_
=
"intrahelical"
,
force_connection
=
False
):
if
isinstance
(
end5
,
SingleStrandedSegment
):
end5
=
end5
.
end5
self
.
_connect_ends
(
self
.
end3
,
end5
,
force_connection
=
force_connection
)
def
connect_end5
(
self
,
end3
,
force_connection
=
False
):
self
.
_connect_ends
(
self
.
end3
,
end5
,
type_
,
force_connection
=
force_connection
)
def
connect_end5
(
self
,
end3
,
type_
=
"intrahelical"
,
force_connection
=
False
):
if
isinstance
(
end3
,
SingleStrandedSegment
):
end3
=
end3
.
end3
self
.
_connect_ends
(
self
.
end5
,
end3
,
force_connection
=
force_connection
)
self
.
_connect_ends
(
self
.
end5
,
end3
,
type_
,
force_connection
=
force_connection
)
## Real work
def
_connect_ends
(
self
,
end1
,
end2
,
force_connection
):
def
_connect_ends
(
self
,
end1
,
end2
,
type_
,
force_connection
):
## validate the input
for
end
in
(
end1
,
end2
):
...
...
@@ -255,7 +270,7 @@ class DoubleStrandedSegment(Segment):
assert
(
end
.
type_
in
(
"end3"
,
"end5"
)
)
assert
(
end1
.
type_
!=
end2
.
type_
)
end1
.
container
.
_connect
(
end2
.
container
,
Connection
(
end1
,
end2
,
type_
=
"intrahelical"
)
)
end1
.
container
.
_connect
(
end2
.
container
,
Connection
(
end1
,
end2
,
type_
=
type_
)
)
def
_get_num_beads
(
self
,
max_basepairs_per_bead
,
max_nucleotides_per_bead
):
return
(
self
.
num_nts
//
max_basepairs_per_bead
)
+
1
...
...
@@ -340,6 +355,8 @@ class SingleStrandedSegment(Segment):
self
.
_connect
(
other
.
container
,
Connection
(
my_end
,
other
,
type_
=
"intrahelical"
)
)
def
_get_num_beads
(
self
,
max_basepairs_per_bead
,
max_nucleotides_per_bead
):
# if (self.num_nts // max_nucleotides_per_bead) + 1 <= 1:
# pdb.set_trace()
return
(
self
.
num_nts
//
max_nucleotides_per_bead
)
+
1
def
_generate_one_bead
(
self
,
pos
,
nts
,
orientation
=
None
):
...
...
@@ -361,9 +378,9 @@ class SegmentModel(ArbdModel):
dimensions
=
(
1000
,
1000
,
1000
),
temperature
=
291
,
timestep
=
50e-6
,
cutoff
=
50
,
decompPeriod
=
10000
,
pairlistDistance
=
None
,
nonbondedResolution
=
0
):
nonbondedResolution
=
0
,
DEBUG
=
0
):
self
.
DEBUG
=
DEBUG
if
DEBUG
>
0
:
print
(
"Building ARBD Model"
)
ArbdModel
.
__init__
(
self
,
segments
,
dimensions
,
temperature
,
timestep
,
cutoff
,
decompPeriod
,
pairlistDistance
=
None
,
...
...
@@ -376,6 +393,9 @@ class SegmentModel(ArbdModel):
self
.
_bonded_potential
=
dict
()
# cache bonded potentials
self
.
_generate_bead_model
(
segments
,
max_basepairs_per_bead
,
max_nucleotides_per_bead
,
local_twist
)
self
.
useNonbondedScheme
(
nbDnaScheme
)
def
_get_intrahelical_beads
(
self
):
ret
=
[]
...
...
@@ -462,7 +482,7 @@ class SegmentModel(ArbdModel):
key
=
(
type_
,
kSpring
,
d
)
if
key
not
in
self
.
_bonded_potential
:
if
type_
==
"bond"
:
self
.
_bonded_potential
[
key
]
=
HarmonicBond
(
kSpring
,
d
,
max_potential
=
max_potential
)
self
.
_bonded_potential
[
key
]
=
HarmonicBond
(
kSpring
,
d
,
rRange
=
(
0
,
500
),
max_potential
=
max_potential
)
elif
type_
==
"angle"
:
self
.
_bonded_potential
[
key
]
=
HarmonicAngle
(
kSpring
,
d
,
max_potential
=
max_potential
)
# , resolution = 1, maxForce=0.1)
...
...
@@ -516,6 +536,7 @@ class SegmentModel(ArbdModel):
""" Generate beads """
if
self
.
DEBUG
:
print
(
"Generating beads"
)
for
s
in
segments
:
if
local_twist
:
s
.
local_twist
=
True
...
...
@@ -528,9 +549,11 @@ class SegmentModel(ArbdModel):
...
""" Reassign bead types """
if
self
.
DEBUG
:
print
(
"Assigning bead types"
)
beadtype_s
=
dict
()
for
segment
in
segments
:
for
b
in
segment
:
b
.
num_nts
=
np
.
around
(
b
.
num_nts
,
decimals
=
1
)
key
=
(
b
.
type_
.
name
[
0
].
upper
(),
b
.
num_nts
)
if
key
in
beadtype_s
:
b
.
type_
=
beadtype_s
[
key
]
...
...
@@ -545,13 +568,16 @@ class SegmentModel(ArbdModel):
else
:
raise
Exception
(
"TODO"
)
# print(t.nts)
t
.
name
=
t
.
name
+
"%03d"
%
(
10
0
*
t
.
nts
)
t
.
name
=
t
.
name
+
"%03d"
%
(
10
*
t
.
nts
)
beadtype_s
[
key
]
=
b
.
type_
=
t
""" Add intrahelical bond potentials """
if
self
.
DEBUG
:
print
(
"Adding intrahelical bond potentials"
)
dists
=
dict
()
# built for later use
for
b1
,
b2
in
self
.
_get_intrahelical_beads
():
intra_beads
=
self
.
_get_intrahelical_beads
()
if
self
.
DEBUG
:
print
(
" Adding %d bonds"
%
len
(
intra_beads
))
for
b1
,
b2
in
intra_beads
:
parent
=
self
.
_getParent
(
b1
,
b2
)
if
b1
.
parent
==
b2
.
parent
:
sep
=
0.5
*
(
b1
.
num_nts
+
b2
.
num_nts
)
...
...
@@ -559,7 +585,7 @@ class SegmentModel(ArbdModel):
sep
=
1
conversion
=
0.014393265
# units "pN/AA" kcal_mol/AA^2
if
b1
.
type_
.
name
[
0
]
==
"D"
and
b
1
.
type_
.
name
[
0
]
==
"D"
:
if
b1
.
type_
.
name
[
0
]
==
"D"
and
b
2
.
type_
.
name
[
0
]
==
"D"
:
elastic_modulus
=
1000
# pN http://markolab.bmbcb.northwestern.edu/marko/Cocco.CRP.02.pdf
d
=
3.4
*
sep
k
=
conversion
*
elastic_modulus
/
d
...
...
@@ -568,6 +594,7 @@ class SegmentModel(ArbdModel):
elastic_modulus
=
800
# pN http://markolab.bmbcb.northwestern.edu/marko/Cocco.CRP.02.pdf
d
=
5
*
sep
k
=
conversion
*
elastic_modulus
/
d
# print(sep,d,k)
if
b1
not
in
dists
:
dists
[
b1
]
=
[]
...
...
@@ -576,11 +603,16 @@ class SegmentModel(ArbdModel):
dists
[
b1
].
append
([
b2
,
sep
])
dists
[
b2
].
append
([
b1
,
sep
])
# if not (b1.type_.name[0] == "D" and b2.type_.name[0] == "D"):
# continue
# dists[[b1,b2]] = dists[[b2,b1]] = sep
bond
=
self
.
get_bond_potential
(
k
,
d
)
parent
.
add_bond
(
b1
,
b2
,
bond
,
exclude
=
True
)
""" Add intrahelical angle potentials """
if
self
.
DEBUG
:
print
(
"Adding intrahelical angle potentials"
)
for
b1
,
b2
,
b3
in
self
.
_get_intrahelical_angle_beads
():
sep
=
0
...
...
@@ -607,10 +639,14 @@ class SegmentModel(ArbdModel):
## TODO: get correct number from ssDNA model
k
=
1.5
*
kT
*
(
1.0
/
(
1
-
np
.
exp
(
-
float
(
sep
)
/
3
)))
*
0.00030461742
;
# kcal_mol/degree^2
# k *= 1e-6
# if (self.num_nts // max_nucleotides_per_bead) + 1 <= 1:
# pdb.set_trace()
angle
=
self
.
get_angle_potential
(
k
,
180
)
parent
.
add_angle
(
b1
,
b2
,
b3
,
angle
)
""" Add intrahelical exclusions """
if
self
.
DEBUG
:
print
(
"Adding intrahelical exclusions"
)
beads
=
dists
.
keys
()
def
_recursively_get_beads_within
(
b1
,
d
,
done
=
[]):
ret
=
[]
...
...
@@ -626,12 +662,15 @@ class SegmentModel(ArbdModel):
exclusions
=
set
()
for
b1
in
beads
:
exclusions
.
update
(
[(
b1
,
b
)
for
b
in
_recursively_get_beads_within
(
b1
,
20
,
done
=
[
b1
])]
)
if
self
.
DEBUG
:
print
(
"Adding %d exclusions"
%
len
(
exclusions
))
for
b1
,
b2
in
exclusions
:
parent
=
self
.
_getParent
(
b1
,
b2
)
parent
.
add_exclusion
(
b1
,
b2
)
""" Twist potentials """
if
local_twist
:
if
self
.
DEBUG
:
print
(
"Adding twist potentials"
)
## TODO: decide whether to add bond here
# """Add bonds between orientation bead and parent"""
...
...
@@ -667,12 +706,14 @@ class SegmentModel(ArbdModel):
pot
=
self
.
get_dihedral_potential
(
k
,
angle
,
max_potential
=
1
)
parent
.
add_dihedral
(
o1
,
b1
,
b2
,
o2
,
pot
)
""" Add connection potentials """
## TODO
for
s
in
segments
:
for
c
in
s
.
connections
:
if
c
.
type_
==
"terminal_crossover"
:
if
c
.
A
.
container
==
s
:
b1
,
b2
=
[
loc
.
particle
for
loc
in
(
c
.
A
,
c
.
B
)]
pot
=
self
.
get_bond_potential
(
4
,
18.5
)
self
.
add_bond
(
b1
,
b2
,
pot
)
# def get_bead(self, location):
# if type(location.container) is not list:
...
...
segmentmodel_example.py
View file @
314efe04
...
...
@@ -14,7 +14,7 @@ PATH=/home/cmaffeo2/anaconda3/bin:$PATH; source activate cadnano
if
__name__
==
"__main__"
:
seg1
=
DoubleStrandedSegment
(
"strand"
,
num_nts
=
46
,
local_twist
=
True
)
seg1
=
DoubleStrandedSegment
(
"strand"
,
num_nts
=
46
)
seg2
=
SingleStrandedSegment
(
"strand"
,
start_position
=
seg1
.
end_position
+
np
.
array
((
5
,
0
,
5
)),
...
...
@@ -41,5 +41,4 @@ if __name__ == "__main__":
dimensions
=
(
5000
,
5000
,
5000
),
)
model
.
useNonbondedScheme
(
nbDnaScheme
)
model
.
simulate
(
outputPrefix
=
'strand-test'
,
outputPeriod
=
1e4
,
numSteps
=
1e6
,
gpu
=
1
)
test.py
View file @
314efe04
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