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

Description Usage Arguments Details Value Examples

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

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

`x`	A `powdRfps` 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

powdRfps 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 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)