diff options
Diffstat (limited to 'CakeOlsFit.R')
| -rw-r--r-- | CakeOlsFit.R | 15 |
1 files changed, 10 insertions, 5 deletions
diff --git a/CakeOlsFit.R b/CakeOlsFit.R index 75ac471..626a595 100644 --- a/CakeOlsFit.R +++ b/CakeOlsFit.R @@ -7,11 +7,11 @@ # from the FME package, v 1.1 by Soetart and Petzoldt, which was in turn # inspired by summary.nls.lm -#$Id: CakeOlsFit.R 216 2011-07-05 14:35:03Z nelr $ +#$Id$ # This version has been modified to expect SFO parameterised as k and flow fractions # Modifications developed by Tessella Plc for Syngenta: Copyright (C) 2011 Syngenta -# Authors: Rob Nelson, Richard Smith -# Tessella Project Reference: 6245 +# Authors: Rob Nelson, Richard Smith, Tamar Christina +# Tessella Project Reference: 6245, 7247 # This program is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by @@ -36,6 +36,8 @@ CakeOlsFit <- function(mkinmod, observed, plot = FALSE, quiet = FALSE, err = NULL, weight = "none", scaleVar = FALSE, atol = 1e-6, + sannMaxIter = 10000, + useSolnp = FALSE, method='L-BFGS-B', ...) { mod_vars <- names(mkinmod$diffs) @@ -294,20 +296,23 @@ CakeOlsFit <- function(mkinmod, observed, fit$fixed$type = c(rep("state", length(state.ini.fixed)), rep("deparm", length(parms.fixed))) # # Calculate chi2 error levels according to FOCUS (2006) - fit$errmin <- CakeChi2(observed, predicted_long, obs_vars, parms.optim, state.ini.optim) + fit$errmin <- CakeChi2(mkinmod, observed, predicted_long, obs_vars, parms.optim, state.ini.optim, state.ini, parms.ini) # Calculate dissipation times DT50 and DT90 and formation fractions parms.all = c(fit$par, parms.fixed) fit$distimes <- data.frame(DT50 = rep(NA, length(obs_vars)), DT90 = rep(NA, length(obs_vars)), row.names = obs_vars) + fit$extraDT50<- data.frame(DT50 = rep(NA, 2), row.names = c("k1", "k2")) + fit$ff <- vector() fit$SFORB <- vector() for (obs_var in obs_vars) { type = names(mkinmod$map[[obs_var]])[1] - fit$distimes[obs_var, ] = CakeDT(type,obs_var,parms.all) + fit$distimes[obs_var, ] = CakeDT(type,obs_var,parms.all,sannMaxIter) } + fit$extraDT50[ ,c("DT50")] = CakeExtraDT(type,parms.all) fit$penalties <- CakePenaltiesLong(parms.all, out_predicted, observed) # Collect observed, predicted and residuals |