From 414fb742a31979b8d466585c63224c02f233245e Mon Sep 17 00:00:00 2001
From: Ron Keizer <ron@insight-rx.com>
Date: Thu, 9 Oct 2025 23:46:37 +0000
Subject: [PATCH 1/3] add ofv and ss

---
 R/misc.R          | 16 ++++++++++++++++
 R/run_eval_core.R | 10 ++++++++--
 man/ss.Rd         | 18 ++++++++++++++++++
 3 files changed, 42 insertions(+), 2 deletions(-)
 create mode 100644 man/ss.Rd

diff --git a/R/misc.R b/R/misc.R
index ac76d0e..d0a1ab0 100644
--- a/R/misc.R
+++ b/R/misc.R
@@ -67,3 +67,19 @@ mape <- function (obs, pred) {
 mpe <- function (obs, pred) {
   sum((obs - pred)/obs)/length(obs)
 }
+
+#' Weighted sum-of-squares of residuals
+#'
+#' @inheritParams rmse
+#' @param w weights
+#'
+ss <- function(obs, pred, w = NULL) {
+  if(is.null(w)) {
+    w <- rep(1, length(obs))
+  }
+  if (length(obs) != length(pred) || length(obs) != length(w)) {
+    cli::cli_abort("`obs`, `pred`, and `w` must have the same length")
+  }
+  if(sum(w) == 0) return(NA)
+  sum(w * (obs - pred)^2)
+}
diff --git a/R/run_eval_core.R b/R/run_eval_core.R
index e31fd64..b2c722c 100644
--- a/R/run_eval_core.R
+++ b/R/run_eval_core.R
@@ -75,6 +75,8 @@ run_eval_core <- function(
       dv = fit$dv,
       ipred = fit$ipred,
       pred = fit$pred,
+      ofv = fit$fit$value,
+      ss_w = ss(fit$dv, fit$ipred, weights),
       `_iteration` = iterations[i],
       `_grouper` = obs_data$`_grouper`
     )
@@ -111,6 +113,8 @@ run_eval_core <- function(
       dv = fit_map$dv,
       ipred = fit_map$ipred,
       pred = fit_map$pred,
+      ofv = fit_map$fit$value,
+      ss_w = ss(fit_map$dv, fit_map$ipred, NULL),
       `_iteration` = iterations[i],
       `_grouper` = obs_data$`_grouper`
     )
@@ -127,7 +131,9 @@ run_eval_core <- function(
       dplyr::filter(.data$`_iteration` == 1) |>
       dplyr::mutate(
         `_iteration` = 0,
-        ipred = .data$pred
+        ipred = .data$pred,
+        ofv = NA,
+        ss_w = NA
       ) |> # set to population parameters, not individual estimates
         dplyr::select(-!!names(mod_obj$parameters)) |>
         dplyr::left_join(
@@ -144,12 +150,12 @@ run_eval_core <- function(
     ) |>
     dplyr::select(
       "id", "_iteration", "_grouper", "t", "dv", "pred", "map_ipred",
+      "ofv", "ss_w",
       "iter_ipred", "apriori",
       !!names(mod_obj$parameters)
     )
 
   out
-
 }
 
 #' Handle covariate censoring
diff --git a/man/ss.Rd b/man/ss.Rd
new file mode 100644
index 0000000..aef365c
--- /dev/null
+++ b/man/ss.Rd
@@ -0,0 +1,18 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/misc.R
+\name{ss}
+\alias{ss}
+\title{Weighted sum-of-squares of residuals}
+\usage{
+ss(obs, pred, w = NULL)
+}
+\arguments{
+\item{obs}{observations vector}
+
+\item{pred}{predictions vector}
+
+\item{w}{weights}
+}
+\description{
+Weighted sum-of-squares of residuals
+}

From 46e1d0edb8ceee8bf2d6866362f47dec45ce447e Mon Sep 17 00:00:00 2001
From: Ron Keizer <ron@insight-rx.com>
Date: Thu, 9 Oct 2025 23:53:21 +0000
Subject: [PATCH 2/3] add test

---
 tests/testthat/test-run_eval.R | 14 ++++++++++++++
 1 file changed, 14 insertions(+)

diff --git a/tests/testthat/test-run_eval.R b/tests/testthat/test-run_eval.R
index 7721b17..4f50953 100644
--- a/tests/testthat/test-run_eval.R
+++ b/tests/testthat/test-run_eval.R
@@ -19,10 +19,24 @@ test_that("Basic run with vanco data + model works", {
   expect_equal(names(res), c("results", "mod_obj", "data", "sim", "stats_summ", "shrinkage", "bayesian_impact"))
   expect_s3_class(res$results, c("tbl_df", "tbl", "data.frame"))
   expect_s3_class(res$stats_summ, c("tbl_df", "tbl", "data.frame"))
+  expect_equal(
+    names(res$results),
+    c("id", "_iteration", "_grouper", "t", "dv", "pred", "map_ipred",
+      "ofv", "ss_w", "iter_ipred", "apriori", "CL", "V", "TH_CRCL",
+      "Q", "V2")
+  )
   expect_equal(
     round(res$results$CL[1:5], 3),
     c(2.99, 2.685, 2.462, 2.430, 2.439)
   )
+  expect_equal(
+    round(res$results$ofv[1:5], 3),
+    c(NA, 6.196, 11.846, 17.046, 21.563)
+  )
+  expect_equal(
+    round(res$results$ss_w[1:5], 3),
+    c(NA, 16.839, 11.241, 27.358, 30.944)
+  )
 
   # Using PKPDsim model library:
   res_2 <- run_eval(

From 1c4546b55f344dac30b77007e90cfd0340adafab Mon Sep 17 00:00:00 2001
From: roninsightrx <ron@insight-rx.com>
Date: Fri, 10 Oct 2025 12:11:23 -0700
Subject: [PATCH 3/3] Update R/run_eval_core.R

Co-authored-by: Michael McCarthy <51542091+mccarthy-m-g@users.noreply.github.com>
---
 R/run_eval_core.R | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/R/run_eval_core.R b/R/run_eval_core.R
index b2c722c..08bbdf9 100644
--- a/R/run_eval_core.R
+++ b/R/run_eval_core.R
@@ -114,7 +114,7 @@ run_eval_core <- function(
       ipred = fit_map$ipred,
       pred = fit_map$pred,
       ofv = fit_map$fit$value,
-      ss_w = ss(fit_map$dv, fit_map$ipred, NULL),
+      ss_w = ss(fit_map$dv, fit_map$ipred, w = NULL),
       `_iteration` = iterations[i],
       `_grouper` = obs_data$`_grouper`
     )