mkinfit: Work around a bug in the current FME version

that prevented the convergence message to be returned in the case of non-convergence.

3 files changed, 18 insertions, 6 deletions

diff --git a/NEWS.md b/NEWS.md
index 87bad442..a0241743 100644
--- a/NEWS.md
+++ b/NEWS.md
@@ -4,6 +4,8 @@
 
 - 'mkinfit': Added the iterative reweighting method 'tc' using the two-component error model from Rocke and Lorenzato. NA values in the data are not returned any more.
 
+- 'mkinfit': Work around a bug in the current FME version that prevented the convergence message to be returned in the case of non-convergence.
+
 - 'summary.mkinfit': Improved output regarding weighting method. No predictions are returned for NA values in the model (see above).
 
 - 'summary.mkinfit': Show versions of mkin and R used for fitting (not the ones used for the summary) if the fit was generated with mkin >= 0.9.47.1
diff --git a/R/mkinfit.R b/R/mkinfit.R
index ab7b5ad2..c471b01c 100644
--- a/R/mkinfit.R
+++ b/R/mkinfit.R
@@ -36,7 +36,7 @@ mkinfit <- function(mkinmod, observed,
   transform_rates = TRUE,

   transform_fractions = TRUE,

   plot = FALSE, quiet = FALSE,

-  err = NULL, 

+  err = NULL,

   weight = c("none", "std", "mean", "tc"),

   tc = c(sigma_low = 0.5, rsd_high = 0.07),

   scaleVar = FALSE,

@@ -439,7 +439,7 @@ mkinfit <- function(mkinmod, observed,
         if (reweight.method == "tc") {

           sr_old <- tc_fitted

           observed[err] <- predict(tc_fit)

-                                        

+

         }

         fit <- modFit(cost, fit$par, method = method.modFit,

                       control = control.modFit, lower = lower, upper = upper, ...)

@@ -483,13 +483,22 @@ mkinfit <- function(mkinmod, observed,
       if(!quiet) cat("Optimisation by method", method.modFit, "successfully terminated.\n")

     }

   }

-  if (method.modFit %in% c("Port", "SANN", "Nelder-Mead", "BFGS", "CG", "L-BFGS-B")) {

+  if (method.modFit == "Port") {

+    if (fit$convergence != 0) {

+      fit$warning = paste0("Optimisation by method ", method.modFit,

+                           " did not converge:\n",

+                           if(is.character(fit$counts)) fit$counts # FME bug

+                           else fit$message)

+      warning(fit$warning)

+    } else {

+      if(!quiet) cat("Optimisation by method", method.modFit, "successfully terminated.\n")

+    }

+  }

+  if (method.modFit %in% c("SANN", "Nelder-Mead", "BFGS", "CG", "L-BFGS-B")) {

     if (fit$convergence != 0) {

       fit$warning = paste0("Optimisation by method ", method.modFit,

                            " did not converge.\n",

-                           "Convergence code is ", fit$convergence,

-                           ifelse(is.null(fit$message), "",

-                                  paste0("\nMessage is ", fit$message)))

+                           "Convergence code returned by optim() is", fit$convergence)

       warning(fit$warning)

     } else {

       if(!quiet) cat("Optimisation by method", method.modFit, "successfully terminated.\n")

diff --git a/docs/news/index.html b/docs/news/index.html
index 0e7ceabf..41920ac2 100644
--- a/docs/news/index.html
+++ b/docs/news/index.html
@@ -109,6 +109,7 @@
 <ul>
 <li><p>‘test_data_from_UBA_2014’: Added this list of datasets containing experimental data used in the expertise from 2014</p></li>
 <li><p>‘mkinfit’: Added the iterative reweighting method ‘tc’ using the two-component error model from Rocke and Lorenzato. NA values in the data are not returned any more.</p></li>
+<li><p>‘mkinfit’: Work around a bug in the current FME version that prevented the convergence message to be returned in the case of non-convergence.</p></li>
 <li><p>‘summary.mkinfit’: Improved output regarding weighting method. No predictions are returned for NA values in the model (see above).</p></li>
 <li><p>‘summary.mkinfit’: Show versions of mkin and R used for fitting (not the ones used for the summary) if the fit was generated with mkin &gt;= 0.9.47.1</p></li>
 </ul>