regroup: regroup
In powdR: Full Pattern Summation of X-Ray Powder Diffraction Data

Description Usage Arguments Details Value Examples

regroup allows an alternative grouping structure to be applied to powdRfps and powdRafps objects. For more details see ?regroup.powdRfps or ?regroup.powdRafps.

1	regroup(x, ...)

`x`	A `powdRfps` or `powdRafps` object
`...`	Other parameters passed to methods e.g. `fps.powdRlib`

powdRfps and 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 powdRfps or 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: 
fps_sandstone <- fps(lib = minerals,
                     smpl = soils$sandstone,
                     refs = minerals$phases$phase_id,
                     std = "QUA.1",
                     align = 0.2)

fps_sandstone_regrouped <- regroup(fps_sandstone,
                                   minerals_regroup)

fps_sandstone_regrouped$phases_grouped


## End(Not run)