def recalc_design_pos(self):
res = [Residue(x[1],x[0],self.obj) for x in getres(self.obj+" and chain A")]
re2 = []
#first,last = 0,-1
c0,r0,cN,rN = None,None,None,None
while r0 is None:
try:
c0,r0 = getres('%s within 1.0 of (%s and name ca)'%(self.pid,res[0].sel()))[0]
except IndexError:
#first += 1
res = res[1:]
while rN is None:
try:
cN,rN = getres('%s within 1.0 of (%s and name ca)'%(self.pid,res[-1].sel()))[0]
except IndexError:
#last -= 1
res = res[:-1]
assert c0 is not None and r0 is not None and cN is not None and rN is not None
assert c0==cN # and first < 10 and last > -10
c = c0
try:
for j,i in enumerate(range(r0,rN+1)):
r2 = Residue(i,c,self.pid)
re2.append(r2)
except IndexError:
raise Exception("BAD NATIVE")
self.muts = [DesignPos(r,r2) for r,r2 in zip(res,re2) if r.isdiffenent(r2)]
for m in self.muts: m.manager = self.manager
self.mutmap = {}
for m in self.muts: self.mutmap[m.rdes.resi] = m
for m in self.mutmap.values(): assert m in self.muts
def toprimary(self):
cs = [x[0] for x in getres('sele')]
if not cs or any([x!=cs[0] for x in cs]): return
c = cs[0]
if c == "B": rot("all",Vec(1,0,0), 72)
if c == "C": rot("all",Vec(1,0,0), 144)
if c == "D": rot("all",Vec(1,0,0),-144)
if c == "E": rot("all",Vec(1,0,0), -72)
r = getres('sele')[0][1]
cmd.select("chain A and resi %i"%r)
