From c322a8102a399cbb1fe38c4c4ca4485cea8bc4e8 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Tue, 7 May 2019 08:43:12 +0200 Subject: Fix hessian calculations Static documentation rebuilt by pkgdown --- docs/reference/mccall81_245T.html | 45 ++++++++++++++++++++++++++------------- 1 file changed, 30 insertions(+), 15 deletions(-) (limited to 'docs/reference/mccall81_245T.html') diff --git a/docs/reference/mccall81_245T.html b/docs/reference/mccall81_245T.html index 26bbd2ec..1db9a9d9 100644 --- a/docs/reference/mccall81_245T.html +++ b/docs/reference/mccall81_245T.html @@ -160,14 +160,22 @@

Examples

  SFO_SFO_SFO <- mkinmod(T245 = list(type = "SFO", to = "phenol"),
                          phenol = list(type = "SFO", to = "anisole"),
-                         anisole = list(type = "SFO"))
#> Successfully compiled differential equation model from auto-generated C code.
  
    fit.1 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"), quiet = TRUE)
#> Warning: Observations with value of zero were removed from the data
    summary(fit.1)$bpar
#> Warning: Could not calculate correlation; no covariance matrix
#>                      Estimate se_notrans t value Pr(>t) Lower Upper
-#> T245_0           1.038550e+02         NA      NA     NA    NA    NA
-#> k_T245_sink      1.636106e-02         NA      NA     NA    NA    NA
-#> k_T245_phenol    2.700936e-02         NA      NA     NA    NA    NA
-#> k_phenol_sink    1.788604e-10         NA      NA     NA    NA    NA
-#> k_phenol_anisole 4.050581e-01         NA      NA     NA    NA    NA
-#> k_anisole_sink   6.678742e-03         NA      NA     NA    NA    NA
-#> sigma            2.514628e+00         NA      NA     NA    NA    NA
    endpoints(fit.1)
#> $ff
+                         anisole = list(type = "SFO"))
#> Successfully compiled differential equation model from auto-generated C code.
  
    fit.1 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"), quiet = TRUE)
#> Warning: Observations with value of zero were removed from the data
    summary(fit.1)$bpar
#> Warning: NaNs wurden erzeugt
#>                      Estimate   se_notrans   t value       Pr(>t)        Lower
+#> T245_0           1.038550e+02 2.1508110557 48.286452 3.542232e-18 99.246062215
+#> k_T245_sink      1.636106e-02          NaN       NaN          NaN  0.012661558
+#> k_T245_phenol    2.700936e-02          NaN       NaN          NaN  0.024487315
+#> k_phenol_sink    1.788604e-10          NaN       NaN          NaN  0.000000000
+#> k_phenol_anisole 4.050581e-01 0.1053801116  3.843781 7.970202e-04  0.218013982
+#> k_anisole_sink   6.678742e-03 0.0006205844 10.762020 9.428076e-09  0.005370739
+#> sigma            2.514628e+00 0.3383670685  7.431657 1.054101e-06  1.706607296
+#>                         Upper
+#> T245_0           1.084640e+02
+#> k_T245_sink      2.114150e-02
+#> k_T245_phenol    2.979116e-02
+#> k_phenol_sink             Inf
+#> k_phenol_anisole 7.525759e-01
+#> k_anisole_sink   8.305299e-03
+#> sigma            3.322649e+00
    endpoints(fit.1)
#> $ff
 #>      T245_sink    T245_phenol    phenol_sink phenol_anisole   anisole_sink 
 #>   3.772401e-01   6.227599e-01   4.415672e-10   1.000000e+00   1.000000e+00 
 #> 
@@ -182,13 +190,20 @@
 #> 
    # k_phenol_sink is really small, therefore fix it to zero
     fit.2 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"),
                    parms.ini = c(k_phenol_sink = 0),
-                   fixed_parms = "k_phenol_sink", quiet = TRUE)
#> Warning: Observations with value of zero were removed from the data
    summary(fit.2)$bpar
#> Warning: Could not calculate correlation; no covariance matrix
#>                      Estimate se_notrans t value Pr(>t) Lower Upper
-#> T245_0           1.038550e+02         NA      NA     NA    NA    NA
-#> k_T245_sink      1.636106e-02         NA      NA     NA    NA    NA
-#> k_T245_phenol    2.700936e-02         NA      NA     NA    NA    NA
-#> k_phenol_anisole 4.050581e-01         NA      NA     NA    NA    NA
-#> k_anisole_sink   6.678742e-03         NA      NA     NA    NA    NA
-#> sigma            2.514628e+00         NA      NA     NA    NA    NA
    endpoints(fit.1)
#> $ff
+                   fixed_parms = "k_phenol_sink", quiet = TRUE)
#> Warning: Observations with value of zero were removed from the data
    summary(fit.2)$bpar
#>                      Estimate   se_notrans   t value       Pr(>t)        Lower
+#> T245_0           1.038550e+02 2.1623653063 48.028441 4.993105e-19 99.271025146
+#> k_T245_sink      1.636106e-02 0.0019676255  8.315130 1.673674e-07  0.012679148
+#> k_T245_phenol    2.700936e-02 0.0012421966 21.743224 1.314080e-13  0.024500319
+#> k_phenol_anisole 4.050581e-01 0.1177235488  3.440757 1.679237e-03  0.218746679
+#> k_anisole_sink   6.678742e-03 0.0006829745  9.778904 1.872892e-08  0.005377084
+#> sigma            2.514628e+00 0.3790944250  6.633250 2.875782e-06  1.710983655
+#>                         Upper
+#> T245_0           108.43904395
+#> k_T245_sink        0.02111217
+#> k_T245_phenol      0.02977535
+#> k_phenol_anisole   0.75005504
+#> k_anisole_sink     0.00829550
+#> sigma              3.31827222
    endpoints(fit.1)
#> $ff
 #>      T245_sink    T245_phenol    phenol_sink phenol_anisole   anisole_sink 
 #>   3.772401e-01   6.227599e-01   4.415672e-10   1.000000e+00   1.000000e+00 
 #> 
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