regroup.powdRafps: regroup
In benmbutler/powdR: Full Pattern Summation of X-Ray Powder Diffraction Data

Description Usage Arguments Details Value Examples

regroup.powdRafps allows an alternative grouping structure to be applied to powdRafps objects.

1 2	## S3 method for class 'powdRafps' regroup(x, y, ...)

`x`	A `powdRafps` object
`y`	A data frame. First column contains the phase IDs covering all those present in `x$phases$phase_id`. Second column contains the desired grouping of each phase.
`...`	other arguments

powdRafps objects contain a data frame called phases_grouped that summarises phase concentrations based on defined mineral groups from the powdRlib reference library. regroup allows you to change this grouping structure by supplying new group identities.

a powdRafps object with components:

`tth`	a vector of the 2theta scale of the fitted data
`fitted`	a vector of the count intensities of fitted XRPD pattern
`measured`	a vector of the count intensities of original XRPD measurement (aligned)
`residuals`	a vector of the residuals (measured minus fitted)
`phases`	a dataframe of the phases used to produce the fitted pattern
`phases_grouped`	the phases dataframe grouped and summed by phase_name
`obj`	named vector of the objective parameters summarising the quality of the fit
`weighted_pure_patterns`	a dataframe of reference patterns used to produce the fitted pattern. All patterns have been weighted according to the coefficients used in the fit
`coefficients`	a named vector of coefficients used to produce the fitted pattern
`inputs`	a list of input arguments used in the function call

#Load the minerals library
data(minerals)

# Load the soils data
data(soils)

#Load the regrouping structure
data(minerals_regroup)

## Not run: 
afps_sandstone <- afps(lib = minerals,
                       smpl = soils$sandstone,
                       std = "QUA.2",
                       align = 0.2,
                       lod = 0.2,
                       amorphous = "ORG",
                       amorphous_lod = 1)

afps_sandstone_regrouped <- regroup(afps_sandstone,
                                    minerals_regroup)

afps_sandstone_regrouped$phases_grouped

## End(Not run)