def __init__(self, model, radius=12.0, offset=0):
"""
A residue's exposure is defined as the number of CA atoms around
that residues CA atom. A dictionary is returned that uses a L{Residue}
object as key, and the residue exposure as corresponding value.
@param model: the model that contains the residues
@type model: L{Model}
@param radius: radius of the sphere (centred at the CA atom)
@type radius: float
@param offset: number of flanking residues that are ignored in the calculation of the number of neighbors
@type offset: int
"""
assert(offset>=0)
ppb=CaPPBuilder()
ppl=ppb.build_peptides(model)
fs_map={}
fs_list=[]
fs_keys=[]
for pp1 in ppl:
for i in range(0, len(pp1)):
fs=0
r1=pp1[i]
if not is_aa(r1) or not r1.has_id('CA'):
continue
ca1=r1['CA']
for pp2 in ppl:
for j in range(0, len(pp2)):
if pp1 is pp2 and abs(i-j)<=offset:
continue
r2=pp2[j]
if not is_aa(r2) or not r2.has_id('CA'):
continue
ca2=r2['CA']
d=(ca2-ca1)
if d<radius:
fs+=1
res_id=r1.get_id()
chain_id=r1.get_parent().get_id()
# Fill the 3 data structures
fs_map[(chain_id, res_id)]=fs
fs_list.append((r1, fs))
fs_keys.append((chain_id, res_id))
# Add to xtra
r1.xtra['EXP_CN']=fs
AbstractPropertyMap.__init__(self, fs_map, fs_keys, fs_list)
def __init__(self, model, radius, offset, hse_up_key, hse_down_key,
angle_key=None):
"""
@param model: model
@type model: L{Model}
@param radius: HSE radius
@type radius: float
@param offset: number of flanking residues that are ignored in the calculation
of the number of neighbors
@type offset: int
@param hse_up_key: key used to store HSEup in the entity.xtra attribute
@type hse_up_key: string
@param hse_down_key: key used to store HSEdown in the entity.xtra attribute
@type hse_down_key: string
@param angle_key: key used to store the angle between CA-CB and CA-pCB in
the entity.xtra attribute
@type angle_key: string
"""
assert(offset>=0)
# For PyMOL visualization
self.ca_cb_list=[]
ppb=CaPPBuilder()
ppl=ppb.build_peptides(model)
hse_map={}
hse_list=[]
hse_keys=[]
for pp1 in ppl:
for i in range(0, len(pp1)):
if i==0:
r1=None
else:
r1=pp1[i-1]
r2=pp1[i]
if i==len(pp1)-1:
r3=None
else:
r3=pp1[i+1]
# This method is provided by the subclasses to calculate HSE
result=self._get_cb(r1, r2, r3)
if result is None:
# Missing atoms, or i==0, or i==len(pp1)-1
continue
pcb, angle=result
hse_u=0
hse_d=0
ca2=r2['CA'].get_vector()
for pp2 in ppl:
for j in range(0, len(pp2)):
if pp1 is pp2 and abs(i-j)<=offset:
# neighboring residues in the chain are ignored
continue
ro=pp2[j]
if not is_aa(ro) or not ro.has_id('CA'):
continue
cao=ro['CA'].get_vector()
d=(cao-ca2)
if d.norm()<radius:
if d.angle(pcb)<(pi/2):
hse_u+=1
else:
hse_d+=1
res_id=r2.get_id()
chain_id=r2.get_parent().get_id()
# Fill the 3 data structures
hse_map[(chain_id, res_id)]=(hse_u, hse_d, angle)
hse_list.append((r2, (hse_u, hse_d, angle)))
hse_keys.append((chain_id, res_id))
# Add to xtra
r2.xtra[hse_up_key]=hse_u
r2.xtra[hse_down_key]=hse_d
if angle_key:
r2.xtra[angle_key]=angle
AbstractPropertyMap.__init__(self, hse_map, hse_keys, hse_list)
