Mercurial > repos > chemteam > bio3d_pca
view visualize_pc.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 | 5892927664be |
children |
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#!/usr/bin/env Rscript options(stringAsfactors = FALSE) args <- commandArgs(trailingOnly = TRUE) library(bio3d) dcdfile <- args[1] pdbfile <- args[2] dcd <- read.dcd(dcdfile) pdb <- read.pdb(pdbfile) method <- args[3] selection <- args[4] domain <- args[5] id <- args[6] pcid <- as.integer(id) pdbout <- args[7] if (selection == "string") { inds <- atom.select(pdb, string = domain) } if (selection == "elety") { inds <- atom.select(pdb, elety = domain) } if (selection == "resid") { inds <- atom.select(pdb, resid = domain) } if (selection == "segid") { inds <- atom.select(pdb, segid = domain) } xyz <- fit.xyz(fixed=pdb$xyz, mobile=dcd, fixed.inds=inds$xyz, mobile.inds=inds$xyz) if (method == "FALSE") { pc <- pca.xyz(xyz[,inds$xyz], use.svd=FALSE) } if (method == "TRUE") { pc <- pca.xyz(xyz[,inds$xyz], use.svd=TRUE) } mktrj.pca(pc, pc=pcid, b=pc$au[,pcid], file=pdbout)