Commit 4526e407 authored by cmaffeo2's avatar cmaffeo2
Browse files

Added routines for writing atomic bp restraints and for changing debye length

parent 28d4d277
......@@ -1675,10 +1675,21 @@ class SegmentModel(ArbdModel):
if debye_length is not None:
nbDnaScheme.debye_length = debye_length
self.debye_length = debye_length
self.useNonbondedScheme( nbDnaScheme )
self.useTclForces = False
def set_debye_length(self, value):
if value <= 0:
raise ValueError("The Debye length must be positive")
for s,tA,tB in self.nbSchemes:
try:
s.debye_length = value
except:
...
self.debye_length = value
def get_connections(self,type_=None,exclude=()):
""" Find all connections in model, without double-counting """
added=set()
......@@ -2125,7 +2136,7 @@ class SegmentModel(ArbdModel):
""" Returns a list of all segments that match the regular expression 'pattern' """
re_pattern = re.compile(pattern)
return [s for s in self.segments if re_pattern.search(s.name) is not None]
return [s for s in self.segments if re_pattern.match(s.name) is not None]
def get_crossovers_at_ends(self):
"""
......@@ -3274,6 +3285,33 @@ class SegmentModel(ArbdModel):
nt1.basepair = nt2
nt2.basepair = nt1
def write_atomic_bp_restraints(self, output_name, spring_constant=1.0):
## TODO: ensure atomic model was generated already
## TODO: allow ENM to be created without first building atomic model
with open("%s.exb" % output_name,'w') as fh:
for seg in self.segments:
## Continue unless dsDNA
if not isinstance(seg,DoubleStrandedSegment): continue
for strand_piece in seg.strand_pieces['fwd']:
assert( strand_piece.is_fwd )
for nt1 in strand_piece.children:
nt2 = nt1.basepair
if nt1.resname == 'ADE':
names = (('N1','N3'),('N6','O4'))
elif nt1.resname == 'GUA':
names = (('N2','O2'),('N1','N3'),('O6','N4'))
elif nt1.resname == 'CYT':
names = (('O2','N2'),('N3','N1'),('N4','O6'))
elif nt1.resname == 'THY':
names = (('N3','N1'),('O4','N6'))
else:
raise Exception("Unrecognized nucleotide!")
for n1, n2 in names:
i = nt1._get_atomic_index(name=n1)
j = nt2._get_atomic_index(name=n2)
fh.write("bond %d %d %f %.2f\n" % (i,j,spring_constant,2.8))
def write_atomic_ENM(self, output_name, lattice_type=None):
## TODO: ensure atomic model was generated already
if lattice_type is None:
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment