powdR (version 1.3.0)

regroup.powdRfps: regroup

Description

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

Usage

# S3 method for powdRfps
regroup(x, y, ...)

Arguments

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

Value

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

Details

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.

Examples

# NOT RUN {
#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

# }