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AndrewSazonovAndrewSazonov
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Complete code and CIF source rows for all parameters
1 parent 49a80d6 commit 2d4b575

30 files changed

Lines changed: 763 additions & 516 deletions

‎docs/docs/user-guide/parameters/analysis/constraint.md‎

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## :material-tag: expression { #constraint-expression }
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| Access | Source |
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| ----------------------- | --------------------- |
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| \_constraint.expression | [Edi][0]{:.label-cif} |
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| Access | Source |
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| --------------------------------------- | ------------------------- |
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| constraints['ID'].expression | [code][0]{:.label-cif} |
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| \_constraint.expression | [Edi][0]{:.label-cif} |
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| \_easydiffraction_constraint.expression | [coreCIF][0]{:.label-cif} |
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Constraint equation, e.g. "occ_Ba = 1 - occ_La".
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## :material-tag: id { #constraint-id }
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| Access | Source |
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| --------------- | --------------------- |
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| \_constraint.id | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ------------------------------- | ------------------------- |
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| constraints['ID'].id | [code][0]{:.label-cif} |
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| \_constraint.id | [Edi][0]{:.label-cif} |
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| \_easydiffraction_constraint.id | [coreCIF][0]{:.label-cif} |
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Explicit identifier for this constraint row.
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‎docs/docs/user-guide/parameters/analysis/fit_parameter.md‎

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@@ -6,121 +6,136 @@ title: fit_parameter
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## :material-tag: bounds_uncertainty_multiplier { #fit-parameter-bounds-uncertainty-multiplier }
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| Access | Source |
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| --------------------------------------------- | --------------------- |
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| \_fit_parameter.bounds_uncertainty_multiplier | [Edi][0]{:.label-cif} |
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| Access | Source |
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| -------------------------------------------------- | ---------------------- |
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| fit_parameters['ID'].bounds_uncertainty_multiplier | [code][0]{:.label-cif} |
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| \_fit_parameter.bounds_uncertainty_multiplier | [Edi][0]{:.label-cif} |
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Multiplier used to derive fit bounds from uncertainty.
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## :material-arrow-collapse-right: fit_max { #fit-parameter-fit-max }
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| Access | Source |
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| ----------------------- | --------------------- |
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| \_fit_parameter.fit_max | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ---------------------------- | ---------------------- |
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| fit_parameters['ID'].fit_max | [code][0]{:.label-cif} |
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| \_fit_parameter.fit_max | [Edi][0]{:.label-cif} |
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Persisted upper fit bound.
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## :material-arrow-collapse-left: fit_min { #fit-parameter-fit-min }
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| Access | Source |
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| ----------------------- | --------------------- |
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| \_fit_parameter.fit_min | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ---------------------------- | ---------------------- |
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| fit_parameters['ID'].fit_min | [code][0]{:.label-cif} |
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| \_fit_parameter.fit_min | [Edi][0]{:.label-cif} |
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Persisted lower fit bound.
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## :material-form-textbox: parameter_unique_name { #fit-parameter-parameter-unique-name }
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| Access | Source |
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| ------------------------------------- | --------------------- |
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| \_fit_parameter.parameter_unique_name | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ------------------------------------------ | ---------------------- |
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| fit_parameters['ID'].parameter_unique_name | [code][0]{:.label-cif} |
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| \_fit_parameter.parameter_unique_name | [Edi][0]{:.label-cif} |
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Unique name of the referenced live parameter.
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## :material-numeric: posterior_best_sample_value { #fit-parameter-posterior-best-sample-value }
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| Access | Source |
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| ------------------------------------------- | --------------------- |
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| \_fit_parameter.posterior_best_sample_value | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ------------------------------------------------ | ---------------------- |
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| fit_parameters['ID'].posterior_best_sample_value | [code][0]{:.label-cif} |
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| \_fit_parameter.posterior_best_sample_value | [Edi][0]{:.label-cif} |
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Highest-posterior sampled parameter value.
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## :material-tag: posterior_effective_sample_size_bulk { #fit-parameter-posterior-effective-sample-size-bulk }
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| Access | Source |
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| ---------------------------------------------------- | --------------------- |
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| \_fit_parameter.posterior_effective_sample_size_bulk | [Edi][0]{:.label-cif} |
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| Access | Source |
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| --------------------------------------------------------- | ---------------------- |
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| fit_parameters['ID'].posterior_effective_sample_size_bulk | [code][0]{:.label-cif} |
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| \_fit_parameter.posterior_effective_sample_size_bulk | [Edi][0]{:.label-cif} |
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Bulk effective sample size when available.
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## :material-tag: posterior_gelman_rubin { #fit-parameter-posterior-gelman-rubin }
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| Access | Source |
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| -------------------------------------- | --------------------- |
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| \_fit_parameter.posterior_gelman_rubin | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ------------------------------------------- | ---------------------- |
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| fit_parameters['ID'].posterior_gelman_rubin | [code][0]{:.label-cif} |
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| \_fit_parameter.posterior_gelman_rubin | [Edi][0]{:.label-cif} |
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Rank-normalized split-R-hat when available.
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## :material-tag: posterior_interval_68_high { #fit-parameter-posterior-interval-68-high }
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| Access | Source |
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| ------------------------------------------ | --------------------- |
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| \_fit_parameter.posterior_interval_68_high | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ----------------------------------------------- | ---------------------- |
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| fit_parameters['ID'].posterior_interval_68_high | [code][0]{:.label-cif} |
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| \_fit_parameter.posterior_interval_68_high | [Edi][0]{:.label-cif} |
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Upper bound of the 68% credible interval.
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## :material-tag: posterior_interval_68_low { #fit-parameter-posterior-interval-68-low }
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| Access | Source |
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| ----------------------------------------- | --------------------- |
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| \_fit_parameter.posterior_interval_68_low | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ---------------------------------------------- | ---------------------- |
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| fit_parameters['ID'].posterior_interval_68_low | [code][0]{:.label-cif} |
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| \_fit_parameter.posterior_interval_68_low | [Edi][0]{:.label-cif} |
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Lower bound of the 68% credible interval.
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## :material-tag: posterior_interval_95_high { #fit-parameter-posterior-interval-95-high }
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| Access | Source |
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| ------------------------------------------ | --------------------- |
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| \_fit_parameter.posterior_interval_95_high | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ----------------------------------------------- | ---------------------- |
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| fit_parameters['ID'].posterior_interval_95_high | [code][0]{:.label-cif} |
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| \_fit_parameter.posterior_interval_95_high | [Edi][0]{:.label-cif} |
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Upper bound of the 95% credible interval.
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## :material-tag: posterior_interval_95_low { #fit-parameter-posterior-interval-95-low }
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| ----------------------------------------- | --------------------- |
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| \_fit_parameter.posterior_interval_95_low | [Edi][0]{:.label-cif} |
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| ---------------------------------------------- | ---------------------- |
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| fit_parameters['ID'].posterior_interval_95_low | [code][0]{:.label-cif} |
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| \_fit_parameter.posterior_interval_95_low | [Edi][0]{:.label-cif} |
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Lower bound of the 95% credible interval.
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## :material-tag: posterior_median { #fit-parameter-posterior-median }
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| Access | Source |
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| -------------------------------- | --------------------- |
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| \_fit_parameter.posterior_median | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ------------------------------------- | ---------------------- |
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| fit_parameters['ID'].posterior_median | [code][0]{:.label-cif} |
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| \_fit_parameter.posterior_median | [Edi][0]{:.label-cif} |
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Posterior median value.
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## :material-tag: posterior_uncertainty { #fit-parameter-posterior-uncertainty }
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| Access | Source |
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| ------------------------------------- | --------------------- |
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| \_fit_parameter.posterior_uncertainty | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ------------------------------------------ | ---------------------- |
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| fit_parameters['ID'].posterior_uncertainty | [code][0]{:.label-cif} |
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| \_fit_parameter.posterior_uncertainty | [Edi][0]{:.label-cif} |
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Posterior standard deviation.
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## :material-play: start_uncertainty { #fit-parameter-start-uncertainty }
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| Access | Source |
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| --------------------------------- | --------------------- |
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| \_fit_parameter.start_uncertainty | [Edi][0]{:.label-cif} |
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| Access | Source |
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| -------------------------------------- | ---------------------- |
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| fit_parameters['ID'].start_uncertainty | [code][0]{:.label-cif} |
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| \_fit_parameter.start_uncertainty | [Edi][0]{:.label-cif} |
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Persisted pre-fit uncertainty snapshot.
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## :material-play: start_value { #fit-parameter-start-value }
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| Access | Source |
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| --------------------------- | --------------------- |
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| \_fit_parameter.start_value | [Edi][0]{:.label-cif} |
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| Access | Source |
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| -------------------------------- | ---------------------- |
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| fit_parameters['ID'].start_value | [code][0]{:.label-cif} |
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| \_fit_parameter.start_value | [Edi][0]{:.label-cif} |
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Persisted pre-fit value snapshot.
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‎docs/docs/user-guide/parameters/analysis/fit_parameter_correlation.md‎

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@@ -6,41 +6,46 @@ title: fit_parameter_correlation
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## :material-tag: correlation { #fit-parameter-correlation-correlation }
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| Access | Source |
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| --------------------------------------- | --------------------- |
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| \_fit_parameter_correlation.correlation | [Edi][0]{:.label-cif} |
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| Access | Source |
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| -------------------------------------------- | ---------------------- |
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| fit_parameter_correlations['ID'].correlation | [code][0]{:.label-cif} |
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| \_fit_parameter_correlation.correlation | [Edi][0]{:.label-cif} |
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Persisted correlation coefficient for the parameter pair.
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## :material-tag: id { #fit-parameter-correlation-id }
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| Access | Source |
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| ------------------------------ | --------------------- |
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| \_fit_parameter_correlation.id | [Edi][0]{:.label-cif} |
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| Access | Source |
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| ----------------------------------- | ---------------------- |
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| fit_parameter_correlations['ID'].id | [code][0]{:.label-cif} |
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| \_fit_parameter_correlation.id | [Edi][0]{:.label-cif} |
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Stable identifier for the persisted correlation row.
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## :material-form-textbox: parameter_unique_name_i { #fit-parameter-correlation-parameter-unique-name-i }
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| Access | Source |
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| --------------------------------------------------- | --------------------- |
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| \_fit_parameter_correlation.parameter_unique_name_i | [Edi][0]{:.label-cif} |
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| Access | Source |
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| -------------------------------------------------------- | ---------------------- |
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| fit_parameter_correlations['ID'].parameter_unique_name_i | [code][0]{:.label-cif} |
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| \_fit_parameter_correlation.parameter_unique_name_i | [Edi][0]{:.label-cif} |
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First unique parameter name in the persisted pair.
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## :material-form-textbox: parameter_unique_name_j { #fit-parameter-correlation-parameter-unique-name-j }
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| Access | Source |
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| --------------------------------------------------- | --------------------- |
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| \_fit_parameter_correlation.parameter_unique_name_j | [Edi][0]{:.label-cif} |
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| Access | Source |
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| -------------------------------------------------------- | ---------------------- |
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| fit_parameter_correlations['ID'].parameter_unique_name_j | [code][0]{:.label-cif} |
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| \_fit_parameter_correlation.parameter_unique_name_j | [Edi][0]{:.label-cif} |
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Second unique parameter name in the persisted pair.
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## :material-tag: source_kind { #fit-parameter-correlation-source-kind }
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| Access | Source |
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| --------------------------------------- | --------------------- |
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| \_fit_parameter_correlation.source_kind | [Edi][0]{:.label-cif} |
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| Access | Source |
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| -------------------------------------------- | ---------------------- |
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| fit_parameter_correlations['ID'].source_kind | [code][0]{:.label-cif} |
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| \_fit_parameter_correlation.source_kind | [Edi][0]{:.label-cif} |
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Origin of the persisted correlation summary. Supported values include
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`deterministic` and `posterior`.

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