Module data
source code
Module for handling base data of the N-state model or structural
ensemble analysis.
list of str
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float
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int
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(int, AlignTensorData instance)
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__package__ = ' specific_analyses.n_state_model '
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Imports:
pi,
sqrt,
norm,
warn,
is_float,
RelaxError,
RelaxNoValueError,
RelaxSpinTypeError,
dipolar_constant,
g1H,
return_gyromagnetic_ratio,
RelaxWarning,
align_tensor,
interatomic_loop,
return_interatom,
opt_uses_pcs,
opt_uses_rdc,
is_pseudoatom,
return_spin,
spin_loop
Determine all the base data types.
The base data types can include:
- 'rdc', residual dipolar couplings.
- 'pcs', pseudo-contact shifts.
- 'noesy', NOE restraints.
- 'tensor', alignment tensors.
- Returns: list of str
- A list of all the base data types.
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Calculate the average distances.
The formula used is:
_N_
/ 1 \ \ 1/exp
<r> = | - > |p1i - p2i|^exp |
\ N /__ /
i
where i are the members of the ensemble, N is the total number of
structural models, and p1 and p2 at the two atom positions.
- Parameters:
atom1 (str) - The atom identification string of the first atom.
atom2 (str) - The atom identification string of the second atom.
exp (int) - The exponent used for the averaging, e.g. 1 for linear averaging
and -6 for r^-6 NOE averaging.
- Returns: float
- The average distance between the two atoms.
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Determine the number of data points used in the model.
- Returns: int
- The number, n, of data points in the model.
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Generator method for looping over the full or reduced tensors.
- Parameters:
red (bool) - A flag which if True causes the reduced tensors to be returned,
and if False the full tensors are returned.
- Returns: (int, AlignTensorData instance)
- The tensor index and the tensor.
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