Mercurial > repos > eschen42 > w4mcorcov
annotate w4mcorcov_calc.R @ 2:a06344808ffc draft
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
| author | eschen42 | 
|---|---|
| date | Sat, 11 Nov 2017 00:08:20 -0500 | 
| parents | e25fd8a13665 | 
| children | 61935618f92c | 
| rev | line source | 
|---|---|
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0
 
50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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changeset
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1 # center with 'colMeans()' - ref: http://gastonsanchez.com/visually-enforced/how-to/2014/01/15/Center-data-in-R/ | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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changeset
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2 center_colmeans <- function(x) { | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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3 xcenter = colMeans(x) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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4 x - rep(xcenter, rep.int(nrow(x), ncol(x))) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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5 } | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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6 | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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7 #### OPLS-DA | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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8 algoC <- "nipals" | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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9 | 
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2
 
a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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10 do_detail_plot <- function(x_dataMatrix, x_predictor, x_is_match, x_algorithm, x_prefix, x_show_labels, x_show_loado_labels, x_progress = print, x_env) { | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
eschen42 
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11 off <- function(x) if (x_show_labels == "0") 0 else x | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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12 if (x_is_match && ncol(x_dataMatrix) > 0 && length(unique(x_predictor))> 1) { | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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13 my_oplsda <- opls( | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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14 x = x_dataMatrix | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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15 , y = x_predictor | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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changeset
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16 , algoC = x_algorithm | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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17 , predI = 1 | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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18 , orthoI = if (ncol(x_dataMatrix) > 1) 1 else 0 | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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19 , printL = FALSE | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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20 , plotL = FALSE | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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21 ) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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22 my_oplsda_suppLs_y_levels <- levels(as.factor(my_oplsda@suppLs$y)) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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changeset
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23 fctr_lvl_1 <- my_oplsda_suppLs_y_levels[1] | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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24 fctr_lvl_2 <- my_oplsda_suppLs_y_levels[2] | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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changeset
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25 my_cor_vs_cov <- cor_vs_cov( | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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changeset
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26 matrix_x = x_dataMatrix | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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changeset
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27 , ropls_x = my_oplsda | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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28 ) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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29 with( | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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changeset
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30 my_cor_vs_cov | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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diff
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31 , { | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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32 min_x <- min(covariance) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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33 max_x <- max(covariance) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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34 lim_x <- max(sapply(X=c(min_x, max_x), FUN=abs)) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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35 covariance <- covariance / lim_x | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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36 lim_x <- 1.2 | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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37 main_label <- sprintf("%s for levels %s versus %s", x_prefix, fctr_lvl_1, fctr_lvl_2) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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38 main_cex <- min(1.0, 46.0/nchar(main_label)) | 
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1
 
e25fd8a13665
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit bd26542b811de06c1a877337a2840a9f899c2b94
 
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39 # "It is generally accepted that a variable should be selected if vj>1, [27–29], | 
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e25fd8a13665
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit bd26542b811de06c1a877337a2840a9f899c2b94
 
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40 # but a proper threshold between 0.83 and 1.21 can yield more relevant variables according to [28]." | 
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e25fd8a13665
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit bd26542b811de06c1a877337a2840a9f899c2b94
 
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41 # (Mehmood 2012 doi:10.1186/1748-7188-6-27) | 
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planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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42 vipco <- pmax(0, pmin(1,(vip4p-0.83)/(1.21-0.83))) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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43 alpha <- 0.1 + 0.4 * vipco | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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44 red <- as.numeric(correlation > 0) * vipco | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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parents: 
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45 blue <- as.numeric(correlation < 0) * vipco | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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46 plus_cor <- correlation | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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47 plus_cov <- covariance | 
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planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit bd26542b811de06c1a877337a2840a9f899c2b94
 
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48 cex <- 0.75 | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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49 plot( | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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50 y = plus_cor | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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51 , x = plus_cov | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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52 , type="p" | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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53 , xlim=c(-lim_x, lim_x + off(0.2)) | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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parents: 
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54 , ylim=c(-1.0 - off(0.2), 1.0) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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55 , xlab = sprintf("relative covariance(feature,t1)") | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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56 , ylab = sprintf("correlation(feature,t1)") | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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57 , main = main_label | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
eschen42 
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changeset
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58 , cex.main = main_cex | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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59 , cex = cex | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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60 , pch = 16 | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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changeset
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61 , col = rgb(blue = blue, red = red, green = 0, alpha = alpha) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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62 ) | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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63 low_x <- -0.7 * lim_x | 
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50a07adddfbd
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit 52e588e19fe93d83d221710bb75559c5700ba637
 
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64 high_x <- 0.7 * lim_x | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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65 text(x = low_x, y = -0.05, labels = fctr_lvl_1, col = "blue") | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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66 text(x = high_x, y = 0.05, labels = fctr_lvl_2, col = "red") | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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parents: 
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67 if ( x_show_labels != "0" ) { | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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parents: 
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68 my_loadp <- loadp | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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parents: 
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69 my_loado <- loado | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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parents: 
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70 names(my_loadp) <- tsv1$featureID | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
eschen42 
parents: 
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71 names(my_loado) <- tsv1$featureID | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
eschen42 
parents: 
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72 if ( x_show_labels == "ALL" ) { | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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parents: 
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73 n_labels <- length(loadp) | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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74 } else { | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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75 n_labels <- as.numeric(x_show_labels) | 
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a06344808ffc
planemo upload for repository https://github.com/HegemanLab/w4mcorcov_galaxy_wrapper/tree/master commit ce5178ce51b80f242d24db555044e6afc530ac99
 
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76 } | 
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77 n_labels <- min( n_labels, (1 + length(loadp)) / 2 ) | 
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78 labels_to_show <- c( | 
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79 names(head(sort(my_loadp),n = n_labels)) | 
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80 , names(tail(sort(my_loadp),n = n_labels)) | 
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81 ) | 
| 
 
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82 if ( x_show_loado_labels ) { | 
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83 labels_to_show <- c( | 
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84 labels_to_show | 
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85 , names(head(sort(my_loado),n = n_labels)) | 
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86 , names(tail(sort(my_loado),n = n_labels)) | 
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87 ) | 
| 
 
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88 } | 
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89 labels <- unname(sapply( X = tsv1$featureID, FUN = function(x) if( x %in% labels_to_show ) x else "" )) | 
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90 text( | 
| 
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91 y = plus_cor - 0.013 | 
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92 , x = plus_cov + 0.020 | 
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93 , cex = 0.3 | 
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94 , labels = labels | 
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95 , col = rgb(blue = blue, red = red, green = 0, alpha = 0.2 + 0.8 * alpha) | 
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96 , srt = -30 # slant 30 degrees downward | 
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97 , adj = 0 # left-justified | 
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98 ) | 
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99 } | 
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100 } | 
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101 ) | 
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102 typeVc <- c("correlation", # 1 | 
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103 "outlier", # 2 | 
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104 "overview", # 3 | 
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105 "permutation", # 4 | 
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106 "predict-train", # 5 | 
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107 "predict-test", # 6 | 
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108 "summary", # 7 = c(2,3,4,9) | 
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109 "x-loading", # 8 | 
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110 "x-score", # 9 | 
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111 "x-variance", # 10 | 
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112 "xy-score", # 11 | 
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113 "xy-weight" # 12 | 
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114 ) # [c(3,8,9)] # [c(4,3,8,9)] | 
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115 if ( length(my_oplsda@orthoVipVn) > 0 ) { | 
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116 my_typevc <- typeVc[c(9,3,8)] | 
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117 } else { | 
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118 my_typevc <- c("(dummy)","overview","(dummy)") | 
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119 } | 
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120 for (my_type in my_typevc) { | 
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121 if (my_type %in% typeVc) { | 
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122 # print(sprintf("plotting type %s", my_type)) | 
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123 plot( | 
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124 x = my_oplsda | 
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125 , typeVc = my_type | 
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126 , parCexN = 0.4 | 
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127 , parDevNewL = FALSE | 
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128 , parLayL = TRUE | 
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129 , parEllipsesL = TRUE | 
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130 ) | 
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131 } else { | 
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132 # print("plotting dummy graph") | 
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133 plot(x=1, y=1, xaxt="n", yaxt="n", xlab="", ylab="", type="n") | 
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134 text(x=1, y=1, labels="no orthogonal projection is possible") | 
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135 } | 
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136 } | 
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137 return (my_cor_vs_cov) | 
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138 } else { | 
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139 # x_progress(sprintf("x_is_match = %s, ncol(x_dataMatrix) = %d, length(unique(x_predictor)) = %d",x_is_match, ncol(x_dataMatrix), length(unique(x_predictor)))) | 
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140 return (NULL) | 
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141 } | 
| 
 
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142 } | 
| 
 
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143 | 
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144 # S-PLOT and OPLS reference: Wiklund_2008 doi:10.1021/ac0713510 | 
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145 corcov_calc <- function(calc_env, failure_action = stop, progress_action = function(x){}, corcov_tsv_action = function(t){}, salience_tsv_action = function(t){}) { | 
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146 if ( ! is.environment(calc_env) ) { | 
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147 failure_action("corcov_calc: fatal error - 'calc_env' is not an environment") | 
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148 return ( FALSE ) | 
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149 } | 
| 
1
 
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150 if ( ! is.function(corcov_tsv_action) ) { | 
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151 failure_action("corcov_calc: fatal error - 'corcov_tsv_action' is not a function") | 
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152 return ( FALSE ) | 
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153 } | 
| 
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154 if ( ! is.function(salience_tsv_action) ) { | 
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155 failure_action("salience_calc: fatal error - 'salience_tsv_action' is not a function") | 
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156 return ( FALSE ) | 
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157 } | 
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158 | 
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159 # extract parameters from the environment | 
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160 vrbl_metadata <- calc_env$vrbl_metadata | 
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161 vrbl_metadata_names <- vrbl_metadata[,1] | 
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162 smpl_metadata <- calc_env$smpl_metadata | 
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163 data_matrix <- calc_env$data_matrix | 
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164 pairSigFeatOnly <- calc_env$pairSigFeatOnly | 
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165 facC <- calc_env$facC | 
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166 tesC <- calc_env$tesC | 
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167 # extract the levels from the environment | 
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168 originalLevCSV <- levCSV <- calc_env$levCSV | 
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169 # matchingC is one of { "none", "wildcard", "regex" } | 
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170 matchingC <- calc_env$matchingC | 
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171 labelFeatures <- calc_env$labelFeatures | 
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172 labelOrthoFeatures <- calc_env$labelOrthoFeatures | 
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173 | 
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174 # arg/env checking | 
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175 if (!(facC %in% names(smpl_metadata))) { | 
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176 failure_action(sprintf("bad parameter! Factor name '%s' not found in sampleMetadata", facC)) | 
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177 return ( FALSE ) | 
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178 } | 
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179 | 
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180 mz <- vrbl_metadata$mz | 
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181 names(mz) <- vrbl_metadata$variableMetadata | 
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182 mz_lookup <- function(feature) unname(mz[feature]) | 
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183 | 
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184 rt <- vrbl_metadata$rt | 
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185 names(rt) <- vrbl_metadata$variableMetadata | 
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186 rt_lookup <- function(feature) unname(rt[feature]) | 
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187 | 
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188 # calculate salience_df as data.frame(feature, max_level, max_median, max_rcv, mean_median, salience, salient_rcv) | 
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189 salience_df <- calc_env$salience_df <- w4msalience( | 
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190 data_matrix = data_matrix | 
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191 , sample_class = smpl_metadata[,facC] | 
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192 , failure_action = failure_action | 
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193 ) | 
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194 salience_tsv_action({ | 
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195 my_df <- data.frame( | 
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196 featureID = salience_df$feature | 
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197 , salientLevel = salience_df$max_level | 
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198 , salientRCV = salience_df$salient_rcv | 
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199 , salience = salience_df$salience | 
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200 , mz = mz_lookup(salience_df$feature) | 
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201 , rt = rt_lookup(salience_df$feature) | 
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202 ) | 
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203 my_df[order(-my_df$salience),] | 
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204 }) | 
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205 | 
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206 # transform wildcards to regexen | 
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207 if (matchingC == "wildcard") { | 
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208 # strsplit(x = "hello,wild,world", split = ",") | 
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209 levCSV <- gsub("[.]", "[.]", levCSV) | 
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210 levCSV <- strsplit(x = levCSV, split = ",") | 
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211 levCSV <- sapply(levCSV, utils::glob2rx, trim.tail = FALSE) | 
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212 levCSV <- paste(levCSV, collapse = ",") | 
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213 } | 
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214 # function to determine whether level is a member of levCSV | 
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215 isLevelSelected <- function(lvl) { | 
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216 matchFun <- if (matchingC != "none") grepl else `==` | 
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217 return( | 
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218 Reduce( | 
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219 f = "||" | 
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220 , x = sapply( | 
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221 X = strsplit( | 
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222 x = levCSV | 
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223 , split = "," | 
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224 , fixed = TRUE | 
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225 )[[1]] | 
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226 , FUN = matchFun | 
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227 , lvl | 
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228 ) | 
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229 ) | 
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230 ) | 
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231 } | 
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232 | 
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233 # transpose matrix because ropls matrix is the transpose of XCMS matrix | 
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234 # Wiklund_2008 centers and pareto-scales data before OPLS-DA S-plot | 
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235 # center | 
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236 cdm <- center_colmeans(t(data_matrix)) | 
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237 # pareto-scale | 
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238 my_scale <- sqrt(apply(cdm, 2, sd, na.rm=TRUE)) | 
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239 scdm <- sweep(cdm, 2, my_scale, "/") | 
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240 | 
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241 # pattern to match column names like k10_kruskal_k4.k3_sig | 
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242 col_pattern <- sprintf('^%s_%s_(.*)[.](.*)_sig$', facC, tesC) | 
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243 # column name like k10_kruskal_sig | 
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244 intersample_sig_col <- sprintf('%s_%s_sig', facC, tesC) | 
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245 # get the facC column from sampleMetadata, dropping to one dimension | 
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246 smpl_metadata_facC <- smpl_metadata[,facC] | 
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247 | 
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248 # allocate a slot in the environment for the contrast_list, each element of which will be a data.frame with this structure: | 
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249 # - feature ID | 
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250 # - value1 | 
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251 # - value2 | 
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252 # - Wiklund_2008 correlation | 
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253 # - Wiklund_2008 covariance | 
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254 # - Wiklund_2008 VIP | 
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255 calc_env$contrast_list <- list() | 
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256 | 
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257 | 
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258 did_plot <- FALSE | 
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259 if (tesC != "none") { | 
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260 # for each column name, extract the parts of the name matched by 'col_pattern', if any | 
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261 the_colnames <- colnames(vrbl_metadata) | 
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262 if ( ! Reduce( f = "||", x = grepl(tesC, the_colnames) ) ) { | 
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263 failure_action(sprintf("bad parameter! variableMetadata must contain results of W4M Univariate test '%s'.", tesC)) | 
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264 return ( FALSE ) | 
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265 } | 
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266 col_matches <- lapply( | 
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267 X = the_colnames, | 
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268 FUN = function(x) { | 
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269 regmatches( x, regexec(col_pattern, x) )[[1]] | 
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270 } | 
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271 ) | 
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272 ## first contrast each selected level with all other levels combined into one "super-level" ## | 
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273 # process columns matching the pattern | 
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274 level_union <- c() | 
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275 for (i in 1:length(col_matches)) { | 
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276 col_match <- col_matches[[i]] | 
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277 if (length(col_match) > 0) { | 
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278 # it's an actual match; extract the pieces, e.g., k10_kruskal_k4.k3_sig | 
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279 vrbl_metadata_col <- col_match[1] # ^^^^^^^^^^^^^^^^^^^^^ # Column name | 
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280 fctr_lvl_1 <- col_match[2] # ^^ # Factor-level 1 | 
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281 fctr_lvl_2 <- col_match[3] # ^^ # Factor-level 2 | 
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282 # only process this column if both factors are members of lvlCSV | 
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283 is_match <- isLevelSelected(fctr_lvl_1) && isLevelSelected(fctr_lvl_2) | 
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284 if (is_match) { | 
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285 level_union <- c(level_union, col_match[2], col_match[3]) | 
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286 } | 
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287 } | 
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288 } | 
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289 level_union <- unique(sort(level_union)) | 
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290 overall_significant <- 1 == ( if (intersample_sig_col %in% colnames(vrbl_metadata)) vrbl_metadata[,intersample_sig_col] else TRUE ) | 
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291 if ( length(level_union) > 2 ) { | 
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292 chosen_samples <- smpl_metadata_facC %in% level_union | 
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293 chosen_facC <- as.character(smpl_metadata_facC[chosen_samples]) | 
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294 col_selector <- vrbl_metadata_names[ overall_significant ] | 
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295 my_matrix <- scdm[ chosen_samples, col_selector, drop = FALSE ] | 
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296 plot_action <- function(fctr_lvl_1, fctr_lvl_2) { | 
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297 progress_action(sprintf("calculating/plotting contrast of %s vs. %s", fctr_lvl_1, fctr_lvl_2)) | 
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298 predictor <- sapply( X = chosen_facC, FUN = function(fac) if ( fac == fctr_lvl_1 ) fctr_lvl_1 else fctr_lvl_2 ) | 
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299 my_cor_cov <- do_detail_plot( | 
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300 x_dataMatrix = my_matrix | 
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301 , x_predictor = predictor | 
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302 , x_is_match = is_match | 
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303 , x_algorithm = algoC | 
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304 , x_prefix = if (pairSigFeatOnly) "Significantly contrasting features" else "Significant features" | 
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305 , x_show_labels = labelFeatures | 
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306 , x_show_loado_labels = labelOrthoFeatures | 
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307 , x_progress = progress_action | 
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308 , x_env = calc_env | 
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309 ) | 
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310 if ( is.null(my_cor_cov) ) { | 
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311 progress_action("NOTHING TO PLOT.") | 
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312 } else { | 
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313 my_tsv <- my_cor_cov$tsv1 | 
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314 my_tsv$mz <- mz_lookup(my_tsv$featureID) | 
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315 my_tsv$rt <- rt_lookup(my_tsv$featureID) | 
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316 my_tsv["level1Level2Sig"] <- vrbl_metadata[ match(my_tsv$featureID, vrbl_metadata_names), vrbl_metadata_col ] | 
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317 tsv <<- my_tsv | 
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318 corcov_tsv_action(tsv) | 
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319 did_plot <<- TRUE | 
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320 } | 
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321 } | 
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322 if ( length(level_union) != 2 ) { | 
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323 fctr_lvl_2 <- "other" | 
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324 for ( fctr_lvl_1 in level_union[1:length(level_union)] ) { | 
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325 plot_action(fctr_lvl_1, fctr_lvl_2) | 
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326 } | 
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327 } else { | 
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328 plot_action(fctr_lvl_1 = level_union[1], fctr_lvl_2 = level_union[2]) | 
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329 } | 
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330 } | 
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331 | 
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332 if ( length(level_union) > 1 ) { | 
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333 ## next, contrast each selected level with each of the other levels individually ## | 
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334 # process columns matching the pattern | 
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335 for (i in 1:length(col_matches)) { | 
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336 # for each potential match of the pattern | 
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337 col_match <- col_matches[[i]] | 
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338 if (length(col_match) > 0) { | 
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339 # it's an actual match; extract the pieces, e.g., k10_kruskal_k4.k3_sig | 
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340 vrbl_metadata_col <- col_match[1] # ^^^^^^^^^^^^^^^^^^^^^ # Column name | 
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341 fctr_lvl_1 <- col_match[2] # ^^ # Factor-level 1 | 
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342 fctr_lvl_2 <- col_match[3] # ^^ # Factor-level 2 | 
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343 # only process this column if both factors are members of lvlCSV | 
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344 is_match <- isLevelSelected(fctr_lvl_1) && isLevelSelected(fctr_lvl_2) | 
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345 progress_action(sprintf("calculating/plotting contrast of %s vs. %s", fctr_lvl_1, fctr_lvl_2)) | 
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346 # TODO delete next line displaying currently-processed column | 
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347 # cat(sprintf("%s %s %s %s\n", vrbl_metadata_col, fctr_lvl_1, fctr_lvl_2, is_match)) | 
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348 # choose only samples with one of the two factors for this column | 
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349 chosen_samples <- smpl_metadata_facC %in% c(fctr_lvl_1, fctr_lvl_2) | 
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350 predictor <- smpl_metadata_facC[chosen_samples] | 
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351 # extract only the significantly-varying features and the chosen samples | 
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352 fully_significant <- 1 == vrbl_metadata[,vrbl_metadata_col] * ( if (intersample_sig_col %in% colnames(vrbl_metadata)) vrbl_metadata[,intersample_sig_col] else TRUE ) | 
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353 col_selector <- vrbl_metadata_names[ if ( pairSigFeatOnly ) fully_significant else overall_significant ] | 
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354 my_matrix <- scdm[ chosen_samples, col_selector, drop = FALSE ] | 
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355 my_cor_cov <- do_detail_plot( | 
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356 x_dataMatrix = my_matrix | 
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357 , x_predictor = predictor | 
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358 , x_is_match = is_match | 
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359 , x_algorithm = algoC | 
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360 , x_prefix = if (pairSigFeatOnly) "Significantly contrasting features" else "Significant features" | 
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361 , x_show_labels = labelFeatures | 
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362 , x_show_loado_labels = labelOrthoFeatures | 
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363 , x_progress = progress_action | 
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364 , x_env = calc_env | 
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365 ) | 
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366 if ( is.null(my_cor_cov) ) { | 
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367 progress_action("NOTHING TO PLOT.") | 
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368 } else { | 
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369 tsv <- my_cor_cov$tsv1 | 
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370 tsv$mz <- mz_lookup(tsv$featureID) | 
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371 tsv$rt <- rt_lookup(tsv$featureID) | 
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372 tsv["level1Level2Sig"] <- vrbl_metadata[ match(tsv$featureID, vrbl_metadata_names), vrbl_metadata_col ] | 
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373 corcov_tsv_action(tsv) | 
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374 did_plot <- TRUE | 
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375 } | 
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376 } | 
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377 } | 
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378 } | 
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379 } else { # tesC == "none" | 
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380 level_union <- unique(sort(smpl_metadata_facC)) | 
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381 if ( length(level_union) > 1 ) { | 
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382 if ( length(level_union) > 2 ) { | 
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383 ## pass 1 - contrast each selected level with all other levels combined into one "super-level" ## | 
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384 completed <- c() | 
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385 lapply( | 
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386 X = level_union | 
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387 , FUN = function(x) { | 
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388 fctr_lvl_1 <- x[1] | 
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389 fctr_lvl_2 <- { | 
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390 if ( fctr_lvl_1 %in% completed ) | 
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391 return("DUMMY") | 
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392 # strF(completed) | 
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393 completed <<- c(completed, fctr_lvl_1) | 
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394 setdiff(level_union, fctr_lvl_1) | 
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395 } | 
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396 chosen_samples <- smpl_metadata_facC %in% c(fctr_lvl_1, fctr_lvl_2) | 
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397 fctr_lvl_2 <- "other" | 
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398 # print( sprintf("sum(chosen_samples) %d, factor_level_2 %s", sum(chosen_samples), fctr_lvl_2) ) | 
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399 progress_action(sprintf("calculating/plotting contrast of %s vs. %s", fctr_lvl_1, fctr_lvl_2)) | 
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400 if (length(unique(chosen_samples)) < 1) { | 
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401 progress_action("NOTHING TO PLOT...") | 
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402 } else { | 
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403 chosen_facC <- as.character(smpl_metadata_facC[chosen_samples]) | 
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404 predictor <- sapply( X = chosen_facC, FUN = function(fac) if ( fac == fctr_lvl_1 ) fctr_lvl_1 else fctr_lvl_2 ) | 
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405 my_matrix <- scdm[ chosen_samples, , drop = FALSE ] | 
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406 # only process this column if both factors are members of lvlCSV | 
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407 is_match <- isLevelSelected(fctr_lvl_1) | 
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408 my_cor_cov <- do_detail_plot( | 
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409 x_dataMatrix = my_matrix | 
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410 , x_predictor = predictor | 
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411 , x_is_match = is_match | 
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412 , x_algorithm = algoC | 
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413 , x_prefix = "Features" | 
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414 , x_show_labels = labelFeatures | 
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415 , x_show_loado_labels = labelOrthoFeatures | 
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416 , x_progress = progress_action | 
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417 , x_env = calc_env | 
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418 ) | 
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419 if ( is.null(my_cor_cov) ) { | 
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420 progress_action("NOTHING TO PLOT") | 
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421 } else { | 
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422 tsv <- my_cor_cov$tsv1 | 
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423 tsv$mz <- mz_lookup(tsv$featureID) | 
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424 tsv$rt <- rt_lookup(tsv$featureID) | 
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425 corcov_tsv_action(tsv) | 
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426 did_plot <<- TRUE | 
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427 } | 
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428 } | 
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429 #print("baz") | 
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430 "dummy" # need to return a value; otherwise combn fails with an error | 
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431 } | 
| 
2
 
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432 ) | 
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433 } | 
| 
1
 
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434 ## pass 2 - contrast each selected level with each of the other levels individually ## | 
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435 completed <- c() | 
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436 utils::combn( | 
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437 x = level_union | 
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438 , m = 2 | 
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439 , FUN = function(x) { | 
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440 fctr_lvl_1 <- x[1] | 
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441 fctr_lvl_2 <- x[2] | 
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442 chosen_samples <- smpl_metadata_facC %in% c(fctr_lvl_1, fctr_lvl_2) | 
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443 # print( sprintf("sum(chosen_samples) %d, factor_level_2 %s", sum(chosen_samples), fctr_lvl_2) ) | 
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444 progress_action(sprintf("calculating/plotting contrast of %s vs. %s", fctr_lvl_1, fctr_lvl_2)) | 
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445 if (length(unique(chosen_samples)) < 1) { | 
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446 progress_action("NOTHING TO PLOT...") | 
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447 } else { | 
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448 chosen_facC <- as.character(smpl_metadata_facC[chosen_samples]) | 
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449 predictor <- chosen_facC | 
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450 my_matrix <- scdm[ chosen_samples, , drop = FALSE ] | 
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451 # only process this column if both factors are members of lvlCSV | 
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452 is_match <- isLevelSelected(fctr_lvl_1) && isLevelSelected(fctr_lvl_2) | 
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453 my_cor_cov <- do_detail_plot( | 
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454 x_dataMatrix = my_matrix | 
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455 , x_predictor = predictor | 
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456 , x_is_match = is_match | 
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457 , x_algorithm = algoC | 
| 
 
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458 , x_prefix = "Features" | 
| 
 
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459 , x_show_labels = labelFeatures | 
| 
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460 , x_show_loado_labels = labelOrthoFeatures | 
| 
1
 
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461 , x_progress = progress_action | 
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462 , x_env = calc_env | 
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463 ) | 
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464 if ( is.null(my_cor_cov) ) { | 
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465 progress_action("NOTHING TO PLOT") | 
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466 } else { | 
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467 tsv <- my_cor_cov$tsv1 | 
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468 tsv$mz <- mz_lookup(tsv$featureID) | 
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469 tsv$rt <- rt_lookup(tsv$featureID) | 
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470 corcov_tsv_action(tsv) | 
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471 did_plot <<- TRUE | 
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472 } | 
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473 } | 
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474 #print("baz") | 
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475 "dummy" # need to return a value; otherwise combn fails with an error | 
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476 } | 
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477 ) | 
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478 } else { | 
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479 progress_action("NOTHING TO PLOT....") | 
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480 } | 
| 
0
 
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481 } | 
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482 if (!did_plot) { | 
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483 failure_action(sprintf("bad parameter! sampleMetadata must have at least two levels of factor '%s' matching '%s'", facC, originalLevCSV)) | 
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484 return ( FALSE ) | 
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485 } | 
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486 return ( TRUE ) | 
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487 } | 
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488 | 
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489 # Calculate data for correlation-versus-covariance plot | 
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490 # Adapted from: | 
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491 # Wiklund_2008 doi:10.1021/ac0713510 | 
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492 # Galindo_Prieto_2014 doi:10.1002/cem.2627 | 
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493 # https://github.com/HegemanLab/extra_tools/blob/master/generic_PCA.R | 
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494 cor_vs_cov <- function(matrix_x, ropls_x) { | 
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495 x_class <- class(ropls_x) | 
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496 if ( !( as.character(x_class) == "opls" ) ) { # || !( attr(class(x_class),"package") == "ropls" ) ) | 
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497 stop( "cor_vs_cov: Expected ropls_x to be of class ropls::opls but instead it was of class ", as.character(x_class) ) | 
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498 } | 
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499 result <- list() | 
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500 # suppLs$algoC - Character: algorithm used - "svd" for singular value decomposition; "nipals" for NIPALS | 
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501 if ( ropls_x@suppLs$algoC == "nipals") { | 
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502 # Equations (1) and (2) from *Supplement to* Wiklund 2008, doi:10.1021/ac0713510 | 
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503 mag <- function(one_dimensional) sqrt(sum(one_dimensional * one_dimensional)) | 
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504 mag_xi <- sapply(X = 1:ncol(matrix_x), FUN = function(x) mag(matrix_x[,x])) | 
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505 score_matrix <- ropls_x@scoreMN | 
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506 score_matrix_transposed <- t(score_matrix) | 
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507 score_matrix_magnitude <- mag(score_matrix) | 
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508 result$covariance <- score_matrix_transposed %*% matrix_x / ( score_matrix_magnitude * score_matrix_magnitude ) | 
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509 result$correlation <- score_matrix_transposed %*% matrix_x / ( score_matrix_magnitude * mag_xi ) | 
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510 } else { | 
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511 # WARNING - untested code - I don't have test data to exercise this branch | 
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512 # Equations (1) and (2) from Wiklund 2008, doi:10.1021/ac0713510 | 
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513 # scoreMN - Numerical matrix of x scores (T; dimensions: nrow(x) x predI) X = TP' + E; Y = TC' + F | 
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514 score_matrix <- ropls_x@scoreMN | 
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515 score_matrix_transposed <- t(score_matrix) | 
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516 cov_divisor <- nrow(matrix_x) - 1 | 
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517 result$covariance <- sapply( | 
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518 X = 1:ncol(matrix_x) | 
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519 , FUN = function(x) score_matrix_transposed %*% matrix_x[,x] / cov_divisor | 
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520 ) | 
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521 score_sd <- sapply( | 
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522 X = 1:ncol(score_matrix) | 
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523 , FUN = function(x) sd(score_matrix[,x]) | 
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524 ) | 
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525 # xSdVn - Numerical vector: variable standard deviations of the 'x' matrix | 
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526 xSdVn <- ropls_x@xSdVn | 
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527 result$correlation <- sapply( | 
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528 X = 1:ncol(matrix_x) | 
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529 , FUN = function(x) { | 
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530 ( score_matrix_transposed / score_sd ) %*% ( matrix_x[,x] / (xSdVn[x] * cov_divisor) ) | 
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531 } | 
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532 ) | 
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533 } | 
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534 result$correlation <- result$correlation[1,,drop = TRUE] | 
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535 result$covariance <- result$covariance[1,,drop = TRUE] | 
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536 | 
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537 # Variant 4 of Variable Influence on Projection for OPLS from Galindo_Prieto_2014 | 
| 
 
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538 # Length = number of features; labels = feature identifiers. (The same is true for $correlation and $covariance.) | 
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539 result$vip4p <- as.numeric(ropls_x@vipVn) | 
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540 result$vip4o <- as.numeric(ropls_x@orthoVipVn) | 
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541 result$loadp <- as.numeric(ropls_x@loadingMN) | 
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542 result$loado <- as.numeric(ropls_x@orthoLoadingMN) | 
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543 # get the level names | 
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544 level_names <- sort(levels(as.factor(ropls_x@suppLs$y))) | 
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545 fctr_lvl_1 <- level_names[1] | 
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546 fctr_lvl_2 <- level_names[2] | 
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547 feature_count <- length(ropls_x@vipVn) | 
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548 result$level1 <- rep.int(x = fctr_lvl_1, times = feature_count) | 
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549 result$level2 <- rep.int(x = fctr_lvl_2, times = feature_count) | 
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550 # print(sprintf("sd(covariance) = %f; sd(correlation) = %f", sd(result$covariance), sd(result$correlation))) | 
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551 superresult <- list() | 
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552 if (length(result$vip4o) == 0) result$vip4o <- NA | 
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553 greaterLevel <- sapply( X = result$correlation, FUN = function(my_corr) if ( my_corr < 0 ) fctr_lvl_1 else fctr_lvl_2 ) | 
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554 superresult$tsv1 <- data.frame( | 
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555 featureID = names(ropls_x@vipVn) | 
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556 , factorLevel1 = result$level1 | 
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557 , factorLevel2 = result$level2 | 
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558 , greaterLevel = greaterLevel | 
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559 , correlation = result$correlation | 
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560 , covariance = result$covariance | 
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561 , vip4p = result$vip4p | 
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562 , vip4o = result$vip4o | 
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563 , loadp = result$loadp | 
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564 , loado = result$loado | 
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565 , row.names = NULL | 
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566 ) | 
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567 rownames(superresult$tsv1) <- superresult$tsv1$featureID | 
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568 superresult$covariance <- result$covariance | 
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569 superresult$correlation <- result$correlation | 
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570 superresult$vip4p <- result$vip4p | 
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571 superresult$vip4o <- result$vip4o | 
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572 superresult$loadp <- result$loadp | 
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573 superresult$loado <- result$loado | 
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574 superresult$details <- result | 
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575 # #print(superresult$tsv1) | 
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576 result$superresult <- superresult | 
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577 # Include thise in case future consumers of this routine want to use it in currently unanticipated ways | 
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578 result$oplsda <- ropls_x | 
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579 result$predictor <- ropls_x@suppLs$y # in case future consumers of this routine want to use it in currently unanticipated ways | 
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580 return (superresult) | 
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581 } | 
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582 | 
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583 | 
