Mercurial > repos > chemteam > bio3d_pca
view rmsd.R @ 5:24867ab16f36 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
author | chemteam |
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date | Mon, 07 Oct 2019 12:45:05 -0400 |
parents | f56fb2762abb |
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#!/usr/bin/env Rscript options(stringAsfactors = FALSE) args <- commandArgs(trailingOnly = TRUE) library(bio3d) dcdfile <- args[1] pdbfile <- args[2] selection <- args[3] dcd <- read.dcd(dcdfile) pdb <- read.pdb(pdbfile) if (selection == "string") { domain <- args[4] output <- args[5] rmsd_plot <- args[6] rmsd_hist <- args[7] inds <- atom.select(pdb, string = domain) } if (selection == "resno") { res1 <- args[4] res2 <- args[5] output <- args[6] rmsd_plot <- args[7] rmsd_hist <- args[8] inds <- atom.select(pdb, resno=res1:res2) } if (selection == "elety") { domain <- args[4] output <- args[5] rmsd_plot <- args[6] rmsd_hist <- args[7] inds <- atom.select(pdb, elety = domain) } if (selection == "resid") { domain <- args[4] output <- args[5] rmsd_plot <- args[6] rmsd_hist <- args[7] inds <- atom.select(pdb, resid = domain) } if (selection == "segid") { domain <- args[4] output <- args[5] rmsd_plot <- args[6] rmsd_hist <- args[7] inds <- atom.select(pdb, segid = domain) } xyz <- fit.xyz(fixed=pdb$xyz, mobile=dcd, fixed.inds=inds$xyz, mobile.inds=inds$xyz) rd <- rmsd(xyz[1,inds$xyz], xyz[,inds$xyz]) write.table(rd, file = output, row.names = TRUE, col.names = FALSE, quote =FALSE, sep="\t") png(rmsd_plot) plot(rd, typ="l", ylab="RMSD (Å)", xlab="Frame No.") points(lowess(rd), typ="l", col="red", lty=2, lwd=2) dev.off() png(rmsd_hist) hist(rd, breaks=40, freq=FALSE, main="RMSD Histogram", xlab="RMSD") lines(density(rd), typ="l", col="red", lty=2, lwd=2) dev.off()