annotate visualize_pc.R @ 0:386b4f4b6a85 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/bio3d commit 125359d8080653f896089c28cce5308450336f93

#!/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)