def load(self):
self.manager.d = self
self.manager.m = None
self.manager.m = None # to also set prevm = None
# cmd.delete(self.manager.prevd.obj)
# cmd.delete(self.manager.prevd.pid)
# print self.manager.d.obj
# print self.manager.prevd.obj
# sys.exit()
cmd.delete("all")
cmd.load(self.getloadname(),self.obj,1)
cmd.remove(self.obj+" and not chain A")
cmd.fetch(self.pid)
cmd.remove("het or hydro")
cmd.color('gray',self.pid+' and elem C')
self.scores['rms'] = cmd.align(self.pid,self.obj+" and chain A")[0]
cmd.hide('ev')
cmd.show('lines')
cmd.show("car")
#cmd.disable(self.pid)
redopent(self.obj)
self.recalc_design_pos()
self.read_data_dir('avg_deg')
self.read_data_dir('ddG')
self.read_data_dir('rot_boltz')
self.read_bup()
self.read_tot_scores()
self.read_res_scores()
cmd.orient(self.obj+" or pnt*")
self.manager.m = self.remembermm
if self.manager.m: self.manager.m.focus()
if self.remembermv: cmd.set_view(self.remembermv)
def revert(self):
v = cmd.get_view()
cmd.remove(self.rdes.obj+" and not chain A")
m = cmd.get_model(self.rdes.obj)
n = self.oldcrd
if not n:
cmd.create("tmp12345",self.rnat.sel())
cmd.align("tmp12345",self.rdes.sel())
n = cmd.get_model("tmp12345").atom
cmd.delete("tmp12345")
di,ni = 0,0
while m.atom[di].resi != str(self.rdes.resi): di += 1
dj = di
while m.atom[dj].resi == str(self.rdes.resi): dj += 1
if self.oldcrd: self.oldcrd = None
else: self.oldcrd = m.atom[di:dj]
m.atom = m.atom[:di] + n + m.atom[dj:]
for i in range(di,di+len(n)):
m.atom[i].resi = str(self.rdes.resi)
m.atom[i].chain = str(self.rdes.chain)
cmd.load_model(m,self.rdes.obj,1)
cmd.save("tmp.pdb",self.rdes.obj)
cmd.delete(self.rdes.obj)
cmd.load("tmp.pdb",self.rdes.obj,1)
cmd.show('car',self.rdes.obj)
cmd.show('lines')
redopent(self.rdes.obj)
cmd.set_view(v)
print "revert removing "+"".join(self.aas)+" from aas!"
self.aas = [getaa('A',self.rdes.resi,self.manager.d.obj)]
def save(self,manual=False,savepse=False): sd = "mutalyze_MANUAL_SAVE/" if manual else savedir if not os.path.exists(sd): os.mkdir(sd) redopent(self.obj) sname = self.getsavename(sd) if savepse: cmd.save(sname+".pse") cmd.save (sname+".pdb",self.obj+" or pnt*") with open(sname+".resfile","w") as o: o.write(self.resfile()+"\n") #print "saved pse, pdb, and resfile with notes" self.remembermm = self.manager.m self.remembermv = cmd.get_view()
