Build the effective functional group as a weighted linear combination.

Uses the weights found in :param:P to construct the effective functional groups and updates functional group parameters in P.

Usage

build_functional_group(P)

Arguments

P

list; name-value pairs of parameters. Should contain at least one non-zero functional group weight w_FGX with X in (A, B, C, D). Any weights not present are assumed to be 0.

Value

A FunctionalGroup object composed of a linear combination of the four groups FG_A, FG_B, FG_C and FG_D.

See also

FunctionalGroup

Examples

parameters = list(w_FGA = 0.5, w_FGB = 0.5)
build_functional_group(parameters)
#> <FunctionalGroup>
#>   Public:
#>     BDDR: 150
#>     BDDV: 500
#>     BDGR: 300
#>     BDGV: 850
#>     LLS: 650
#>     SLA: 0.029
#>     ST1: 650
#>     ST2: 1275
#>     clone: function (deep = FALSE) 
#>     fg_parameter_names: SLA pcLAM ST1 ST2 maxSEA minSEA LLS maxOMDGV minOMDGV ma ...
#>     get_parameters: function () 
#>     get_parameters_ordered: function () 
#>     initialize: function (...) 
#>     maxOMDGR: 0.9
#>     maxOMDGV: 0.9
#>     maxSEA: 1.25
#>     minOMDGR: 0.55
#>     minOMDGV: 0.675
#>     minSEA: 0.75
#>     pcLAM: 0.68
#>     set_parameters: function (...) 
#>     set_parameters_ordered: function (ordered_parameter_values) 

# The w_FGX weights in the input are interpreted as relative to each other.
# Thus, they do not need to satisfy the sum rule. The following is 
# equivalent to the previous example:
parameters = list(w_FGA = 1, w_FGB = 1)
build_functional_group(parameters)
#> <FunctionalGroup>
#>   Public:
#>     BDDR: 150
#>     BDDV: 500
#>     BDGR: 300
#>     BDGV: 850
#>     LLS: 650
#>     SLA: 0.029
#>     ST1: 650
#>     ST2: 1275
#>     clone: function (deep = FALSE) 
#>     fg_parameter_names: SLA pcLAM ST1 ST2 maxSEA minSEA LLS maxOMDGV minOMDGV ma ...
#>     get_parameters: function () 
#>     get_parameters_ordered: function () 
#>     initialize: function (...) 
#>     maxOMDGR: 0.9
#>     maxOMDGV: 0.9
#>     maxSEA: 1.25
#>     minOMDGR: 0.55
#>     minOMDGV: 0.675
#>     minSEA: 0.75
#>     pcLAM: 0.68
#>     set_parameters: function (...) 
#>     set_parameters_ordered: function (ordered_parameter_values)