Mercurial > repos > chemteam > bio3d_pca

annotate pca.R @ 0:f56fb2762abb draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
author chemteam
date Mon, 08 Oct 2018 12:49:36 -0400
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f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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1 #!/usr/bin/env Rscript
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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3 options(stringAsfactors = FALSE)
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4 args <- commandArgs(trailingOnly = TRUE)
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f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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6 library(bio3d)
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8 dcdfile <- args[1]
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9 pdbfile <- args[2]
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11 dcd <- read.dcd(dcdfile)
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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12 pdb <- read.pdb(pdbfile)
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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14 method <- args[3]
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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15 selection <- args[4]
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16 domain <- args[5]
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f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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18 output <- args[6]
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19 pca_plot <- args[7]
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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20 pca_cluster <- args[8]
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21 pc1_rmsf <- args[9]
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24 if (selection == "string") {
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25 inds <- atom.select(pdb, string = domain)
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26 }
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27 if (selection == "elety") {
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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28 inds <- atom.select(pdb, elety = domain)
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29 }
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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30 if (selection == "resid") {
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31 inds <- atom.select(pdb, resid = domain)
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32 }
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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33 if (selection == "segid") {
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34 inds <- atom.select(pdb, segid = domain)
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35 }
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36 xyz <- fit.xyz(fixed=pdb$xyz, mobile=dcd, fixed.inds=inds$xyz, mobile.inds=inds$xyz)
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38 if (method == "FALSE") {
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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39 pc <- pca.xyz(xyz[,inds$xyz], use.svd=FALSE)
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40 }
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41 if (method == "TRUE") {
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42 pc <- pca.xyz(xyz[,inds$xyz], use.svd=TRUE)
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43 }
f56fb2762abb planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 580d80c3fd856bb3ae18ef7b5458eb3b5e2c7374
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45 write.table(pc$au[,1:2:3], file = output, row.names = TRUE, col.names = FALSE, quote =FALSE, sep="\t")
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47 png(pca_plot)
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48 plot(pc, col=bwr.colors(nrow(xyz)) )
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49 dev.off()
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51 png(pca_cluster)
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52 hc <- hclust(dist(pc$z[,1:2]))
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53 grps <- cutree(hc, k=2)
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54 plot(pc, col=grps)
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55 dev.off()
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57 png(pc1_rmsf)
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58 plot.bio3d(pc$au[,1], ylab="PC1 (A)", xlab="Residue Position", typ="l")
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59 points(pc$au[,2], typ="l", col="blue")
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60 dev.off()
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