Optimisation choice (Marq, Port, SANN), maximum number of iterations

3 files changed, 26 insertions, 7 deletions

diff --git a/DESCRIPTION b/DESCRIPTION
index 80b7bf6..b38f7c6 100644
--- a/DESCRIPTION
+++ b/DESCRIPTION
@@ -9,7 +9,7 @@ Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"),
 Description: This package contains a browser based graphical user interface 
   for R package mkin, based on the gWidgetsWWW2 package on GitHub
   (http://github.com/jverzani/gWidgetsWWW2/)
-Depends: mkin (>= 0.9-27), gWidgetsWWW2
+Depends: mkin (>= 0.9-32), gWidgetsWWW2
 License: GPL
 LazyLoad: yes
 LazyData: yes
diff --git a/NEWS.md b/NEWS.md
index 155aa90..138cf3a 100644
--- a/NEWS.md
+++ b/NEWS.md
@@ -1,5 +1,11 @@
 # CHANGES in gmkin VERSION 0.5-2
 
+## NEW FEATURES
+
+- Make `Port` and `SANN` optimisation algorithms from FME available to gmkin, in addition to the default algorithm `Marq`
+
+- Make it possible to specify the maximum number of iterations for these algorithms
+
 ## BUG FIXES
 
 - Sorting in the fit table now works correctly also for more than 9 fits
diff --git a/inst/GUI/gmkin.R b/inst/GUI/gmkin.R
index 12d5d14..d9ac76f 100644
--- a/inst/GUI/gmkin.R
+++ b/inst/GUI/gmkin.R
@@ -247,6 +247,8 @@ configure_fit_handler = function(h, ...) {
                                          "none", ftmp$reweight.method)

           svalue(f.gg.opts.reweight.tol) <<- ftmp$reweight.tol

           svalue(f.gg.opts.reweight.max.iter) <<- ftmp$reweight.max.iter

+          svalue(f.gg.opts.method.modFit) <<- ftmp$method.modFit

+          svalue(f.gg.opts.maxit.modFit) <<- ftmp$maxit.modFit

           f.gg.parms[,] <- get_Parameters(stmp, FALSE)

           delete(f.gg.plotopts, f.gg.po.obssel)

           f.gg.po.obssel <<- gcheckboxgroup(names(ftmp$mkinmod$spec), cont = f.gg.plotopts, 

@@ -718,7 +720,9 @@ run_fit <- function() {
                    err = err,

                    reweight.method = reweight.method,

                    reweight.tol = as.numeric(svalue(f.gg.opts.reweight.tol)),

-                   reweight.max.iter = as.numeric(svalue(f.gg.opts.reweight.max.iter))

+                   reweight.max.iter = as.numeric(svalue(f.gg.opts.reweight.max.iter)),

+                   method.modFit = svalue(f.gg.opts.method.modFit),

+                   maxit.modFit = svalue(f.gg.opts.maxit.modFit)

                    )

   ftmp$ds.index <<- ds.i

   ftmp$ds <<- ds[[ds.i]]

@@ -858,19 +862,19 @@ f.gg.parms$set_column_width(5, 60)
 # Fit options form {{{4

 f.gg.opts <- gformlayout(cont = f.gn, label = "Fit options")

 solution_types <- c("auto", "analytical", "eigen", "deSolve")

-f.gg.opts.st <- gcombobox(solution_types, selected = 1, 

-                          label = "solution_type", width = 200, 

+f.gg.opts.st <- gcombobox(solution_types, selected = 1,

+                          label = "solution_type", width = 200,

                           cont = f.gg.opts)

-f.gg.opts.atol <- gedit(ftmp$atol, label = "atol", width = 20, 

+f.gg.opts.atol <- gedit(ftmp$atol, label = "atol", width = 20,

                          cont = f.gg.opts)

-f.gg.opts.rtol <- gedit(ftmp$rtol, label = "rtol", width = 20, 

+f.gg.opts.rtol <- gedit(ftmp$rtol, label = "rtol", width = 20,

                          cont = f.gg.opts)

 f.gg.opts.transform_rates <- gcheckbox("transform_rates",

                          cont = f.gg.opts, checked = TRUE)

 f.gg.opts.transform_fractions <- gcheckbox("transform_fractions",

                          cont = f.gg.opts, checked = TRUE)

 weights <- c("manual", "none", "std", "mean")

-f.gg.opts.weight <- gcombobox(weights, selected = 1, label = "weight", 

+f.gg.opts.weight <- gcombobox(weights, selected = 1, label = "weight",

                               width = 200, cont = f.gg.opts)

 f.gg.opts.reweight.method <- gcombobox(c("none", "obs"), selected = 1,

                                        label = "reweight.method",

@@ -880,6 +884,13 @@ f.gg.opts.reweight.tol <- gedit(1e-8, label = "reweight.tol",
                                  width = 20, cont = f.gg.opts)

 f.gg.opts.reweight.max.iter <- gedit(10, label = "reweight.max.iter",

                                  width = 20, cont = f.gg.opts)

+optimisation_methods <- c("Marq", "Port", "SANN")

+f.gg.opts.method.modFit <- gcombobox(optimisation_methods, selected = 1,

+                                     label = "method.modFit",

+                                     width = 200,

+                                     cont = f.gg.opts)

+f.gg.opts.maxit.modFit <- gedit("auto", label = "maxit.modFit",

+                                 width = 20, cont = f.gg.opts)

 

 # Summary {{{3

 oldwidth <- options()$width

@@ -919,6 +930,8 @@ update_plotting_and_fitting <- function() {
                                                       ftmp$reweight.method)

   svalue(f.gg.opts.reweight.tol) <- ftmp$reweight.tol

   svalue(f.gg.opts.reweight.max.iter) <- ftmp$reweight.max.iter

+  svalue(f.gg.opts.method.modFit) <- ftmp$method.modFit

+  svalue(f.gg.opts.maxit.modFit) <- ftmp$maxit.modFit

 

   # Summary

   oldwidth <<- options()$width