def populate_bin_to_individual_k_mask_linear_interpolation(self, k_mask_bin):
assert len(k_mask_bin) == len(self.cores_and_selections)
def linear_interpolation(x1,x2,y1,y2):
k=0
if(x1!=x2): k=(y2-y1)/(x2-x1)
b = y1-k*x1
return k,b
result1 = flex.double(self.f_obs.size(), -1)
result2 = flex.double(self.f_obs.size(), -1)
result = flex.double(self.f_obs.size(), -1)
for i, cas in enumerate(self.cores_and_selections):
selection, zzz, zzz, zzz = cas
x1,x2 = self.ss_bin_values[i][0], self.ss_bin_values[i][1]
y1 = k_mask_bin[i]
if(i==len(k_mask_bin)-1):
y2 = k_mask_bin[i-1]
else:
y2 = k_mask_bin[i+1]
k,b = linear_interpolation(x1=x1,x2=x2,y1=y1,y2=y2)
bulk_solvent.set_to_linear_interpolated(self.ss,k,b,selection,result1)
result2.set_selected(selection, y1)
r1 = self.try_scale(k_mask = result1, selection=selection) # XXX inefficient
r2 = self.try_scale(k_mask = result2, selection=selection) # XXX inefficient
if(r1<r2):
bulk_solvent.set_to_linear_interpolated(self.ss,k,b,selection,result)
else:
result.set_selected(selection, y1)
#print list(result)
assert (result < 0).count(True) == 0
return result
def populate_bin_to_individual_k_mask_linear_interpolation(
self, k_mask_bin):
assert len(k_mask_bin) == len(self.cores_and_selections)
def linear_interpolation(x1, x2, y1, y2):
k = 0
if (x1 != x2): k = (y2 - y1) / (x2 - x1)
b = y1 - k * x1
return k, b
result1 = flex.double(self.f_obs.size(), -1)
result2 = flex.double(self.f_obs.size(), -1)
result = flex.double(self.f_obs.size(), -1)
for i, cas in enumerate(self.cores_and_selections):
selection, zzz, zzz, zzz = cas
x1, x2 = self.ss_bin_values[i][0], self.ss_bin_values[i][1]
y1 = k_mask_bin[i]
if (i == len(k_mask_bin) - 1):
y2 = k_mask_bin[i - 1]
else:
y2 = k_mask_bin[i + 1]
k, b = linear_interpolation(x1=x1, x2=x2, y1=y1, y2=y2)
bulk_solvent.set_to_linear_interpolated(self.ss, k, b, selection,
result1)
result2.set_selected(selection, y1)
r1 = self.try_scale(k_mask=result1,
selection=selection) # XXX inefficient
r2 = self.try_scale(k_mask=result2,
selection=selection) # XXX inefficient
if (r1 < r2):
bulk_solvent.set_to_linear_interpolated(
self.ss, k, b, selection, result)
else:
result.set_selected(selection, y1)
#print list(result)
assert (result < 0).count(True) == 0
return result