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Rosetta
2021.16
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Rosetta
2021.16
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#include <DEERChiSqMethod.hh>
Public Member Functions | |
| Real | get_score (std::map< Size, Real > const &sim_histr) override |
| Virtual function to evaluate score given a distribution. More... | |
 Public Member Functions inherited from core::scoring::epr_deer::metrics::DEERDistanceDistribution | |
| Real | get_score (std::map< Size, Real > const &sim_histr) override |
| Virtual function to evaluate score given a distribution. More... | |
| utility::vector1< std::map < Size, Real > > | expand_hists (std::map< Size, Real > const &distr) |
| Expand distance distribution into multiple distributions. More... | |
| utility::vector1< Real > | get_prs (Size const &bin) const |
| Get range of possible P(r) values for experimental distribution. More... | |
| void | lower_bound (std::map< Size, Real > const &val) |
| Sets the lower bound/confidence band for the distance distribution. More... | |
| void | best_fit (std::map< Size, Real > const &val) |
| Sets the line of best fit. More... | |
| void | upper_bound (std::map< Size, Real > const &val) |
| Sets the upper bound/confidence band for the distance distribution. More... | |
| void | bounds (bool const &val) |
| Set whether confidence bands will be used when calculating score. More... | |
| void | reverse (bool const &val) |
| Set whether to compute the reverse metric. More... | |
| void | bb (bool const &val) |
| Set whether to use confidence bands. More... | |
| void | singleval (bool const &val) |
| Set whether to use a single distance. More... | |
| void | integral (bool const &val) |
| Set whether to compute the integral. More... | |
| std::map< Size, Real > const & | lower_bound () const |
| Returns the lower bound/confidence band for the distribution. More... | |
| std::map< Size, Real > const & | best_fit () const |
| Returns the best fit of the distance distribution. More... | |
| std::map< Size, Real > const & | upper_bound () const |
| Returns the upper bound/confidence band for the distribution. More... | |
| bool | bounds () const |
| Returns whether confidence bands are being used. More... | |
| bool | reverse () const |
| Returns whether the reverse metric is being used. More... | |
| bool | bb () const |
| Returns whether backbone expansion is being used. More... | |
| bool | singleval () const |
| Returns whether calculation of a single distance is being used. More... | |
| bool | integral () const |
| Returns whether calculation of the integral is being used. More... | |
| Public Member Functions inherited from core::scoring::epr_deer::metrics::DEERData | |
| void | print_histogram (std::map< Size, Real > const &sim_histr, std::string const &pose_name="NO NAME GIVEN") const |
| Print the simulated distance distribution. More... | |
| Real | get_score (std::map< Size, Real > const &sim_histr, bool const &set_score) |
| Function to evaluate score given a distribution. More... | |
| std::map< Size, Real > | convolute (std::map< Size, Real > const &distr, Real const &std) const |
| Convolute a distribution with a Gaussian of a specific width. More... | |
| utility::vector1 < PairSizeString > const & | residues () const |
| Returns the residues involved in this data set. More... | |
| Size const & | bins_per_a () const |
| Returns bins per angstrom for distribution (default: 2) More... | |
| Real | score () const |
| Returns the last computed score. More... | |
| Real | stdev () const |
| Returns the standard deviation of the distributions to generate. More... | |
| void | residues (utility::vector1< PairSizeString > const &val) |
| Sets residue for data set. More... | |
| void | bins_per_a (Size const &val) |
| Set the number of bins per angstrom for the data set. More... | |
| void | score (Real const &val) |
| Set the score of the data set. More... | |
| void | stdev (Real const &val) |
| Set the standard deviation of the distributions to generate. More... | |
| std::map< Size, Real > | dist_map () const |
| Returns the map of distance values used for custom distributions. More... | |
| void | append_dist_id (Size dist_id, Real dist) |
| Append distance ID to custom distance map. More... | |
| utility::vector1< Real > | avg_stdev (std::map< Size, Real > const &histogram) |
| Computes average distance of distribution for local functions. More... | |
Additional Inherited Members | |
| Protected Attributes inherited from core::scoring::epr_deer::metrics::DEERDistanceDistribution | |
| std::map< Size, Real > | distr_ = {} |
| Best fit / distance distribution. More... | |
| std::map< Size, Real > | lower_bound_ = {} |
| Lower bound for distribution (95% confidence interval) More... | |
| std::map< Size, Real > | upper_bound_ = {} |
| Upper bound for distribution (95% confidence interval) More... | |
| bool | bounds_ = false |
| Whether the calculation method uses confidence bands. More... | |
| bool | rev_ = false |
| Whether the reverse metric is computed. More... | |
| bool | bb_ = false |
| Whether backbone expansion is done (for Bayesian scoring) More... | |
| bool | singleval_ = false |
| Whether a single value is being used for scoring. More... | |
| bool | integral_ = false |
| Whether the integral is computed. More... | |
| Protected Attributes inherited from core::scoring::epr_deer::metrics::DEERData | |
| Size | bins_per_a_ = 2 |
| Bins per angstrom for distributions stored and scored. More... | |
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overridevirtual |
Virtual function to evaluate score given a distribution.
| sim_histr | Simulated DEER distribution |
Implements core::scoring::epr_deer::metrics::DEERData.
References core::scoring::epr_deer::metrics::DEERDistanceDistribution::distr_, protocols::mean_field::max(), protocols::mean_field::min(), and core::scoring::epr_deer::metrics::DEERDistanceDistribution::rev_.
1.8.7