Utility classes for loading, manipulating, and analyzing TLS
parameters.
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solve_TLS_Ab(A,
b)
Solve an overdetermined TLS system by singular value decomposition. |
source code
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calc_rmsd(msd)
Calculate RMSD from a given MSD. |
source code
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set_TLSiso_b(b,
i,
Uiso,
w)
Sets the six rows of vector b with the experimental/target
anisotropic ADP values U starting at index b[i] and ending at b[i+6]
with weight w. |
source code
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set_TLSiso_A(A,
i,
j,
x,
y,
z,
w)
Sets the one row of matrix A starting at A[i,j] with the isotropic
TLS model coefficients for an atom located at t position x, y, z with
least-squares weight w. |
source code
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calc_itls_uiso(T,
L,
S,
position)
Calculate the TLS predicted uiso from the isotropic TLS model for the
atom at position. |
source code
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iter_itls_uiso(atom_iter,
T,
L,
S,
O)
Iterates the pair (atom, u_iso) |
source code
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calc_itls_center_of_reaction(iT,
iL,
iS,
origin)
iT is a single float; iL[3,3]; iS[3] |
source code
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calc_s11_s22_s33(s2211,
s1133)
Calculates s11, s22, s33 based on s22-s11 and s11-s33 using the
constraint s11+s22+s33=0 |
source code
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calc_Utls(T,
L,
S,
position)
Returns the calculated value for the anisotropic U tensor for the
given position. |
source code
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calc_LS_displacement(cor,
Lval,
Lvec,
Lrho,
Lpitch,
position,
prob)
Returns the amount of rotational displacement from L for an atom at
the given position. |
source code
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set_TLS_A(A,
i,
j,
x,
y,
z,
w)
Sets the six rows of matrix A starting at A[i,j] with the TLS
coefficients for an atom located at position x,y,z with least-squares
weight w. |
source code
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set_TLS_b(b,
i,
u11,
u22,
u33,
u12,
u13,
u23,
w)
Sets the six rows of vector b with the experimental/target
anisotropic ADP values U starting at index b[i] and ending at b[i+6]
with weight w. |
source code
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set_L_A(A,
i,
j,
x,
y,
z,
w)
Sets coefficients of a L tensor in matrix A for an atom at position
x,y,z and weight w. |
source code
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