def cross_prediction_residual(self, chain, range1, tlsdict1, range2, tlsdict2):
msd1, msd2, msd1_predict2, msd2_predict1 = CrossPrectionResidual(
chain, range1, tlsdict1, range2, tlsdict2)
return msd1_predict2 + msd2_predict1
IT1, IL1, IS1, IO1 = tls_calcs.isotlsdict2tensors(tlsdict1)
IT2, IL2, IS2, IO2 = tls_calcs.isotlsdict2tensors(tlsdict2)
return Constants.RAD2DEG2 * symmtensor33diff(IL1, IL2)
def cross_prediction_residual(self, chain, range1, tlsdict1, range2, tlsdict2):
msd1, msd2, msd1_predict2, msd2_predict1 = CrossPrectionResidual(
chain, range1, tlsdict1, range2, tlsdict2)
return msd1_predict2 + msd2_predict1
IT1, IL1, IS1, IO1 = tls_calcs.isotlsdict2tensors(tlsdict1)
IT2, IL2, IS2, IO2 = tls_calcs.isotlsdict2tensors(tlsdict2)
return Constants.RAD2DEG2 * symmtensor33diff(IL1, IL2)
def ResidualInfo(chain, range, tlsdict):
IT, IL, IS, IO = tls_calcs.isotlsdict2tensors(tlsdict)
num_atoms = 0
weight_sum = 0.0
msd_sum = 0.0
atomiter = iter_fragment_atoms(chain.iter_fragments(*range))
for atm, uiso_tls in TLS.iter_itls_uiso(atomiter, IT, IL, IS, IO):
num_atoms += 1
delta = atm.temp_factor - (Constants.U2B * uiso_tls)
msd_sum += atm.occupancy * delta**2
weight_sum += atm.occupancy
msd = msd_sum / weight_sum
return msd
def ResidualInfo(chain, range, tlsdict):
IT, IL, IS, IO = tls_calcs.isotlsdict2tensors(tlsdict)
num_atoms = 0
weight_sum = 0.0
msd_sum = 0.0
atomiter = iter_fragment_atoms(chain.iter_fragments(*range))
for atm, uiso_tls in TLS.iter_itls_uiso(atomiter, IT, IL, IS, IO):
num_atoms += 1
delta = atm.temp_factor - (Constants.U2B * uiso_tls)
msd_sum += atm.occupancy * delta**2
weight_sum += atm.occupancy
msd = msd_sum / weight_sum
return msd