Mercurial > repos > bitlab > plidflow
view PLIDflow/scripts/vinafilemaker.R @ 3:d45ae17b4470 draft
Removed modeller which was not necessary anymore
author | bitlab |
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date | Mon, 27 Jan 2020 02:49:46 -0500 |
parents | 6fcfa4756040 |
children |
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#!/usr/bin/env Rscript # siempre va comentado, la consola lo interpreta asi. args = commandArgs(trailingOnly=TRUE) # siempre es asi, no cambia. if(length(args) < 9){ stop("USE: Rscript.exe walker.R <receptor_PDBQT> <ligand_PDBQT> <out_PDBQT> <log_file> <coo_x > <coo_y> <coo_z> <eboxsizedata> <galaxy_output>") } receptor_PDBQT <- args[1] ligand_PDBQT <- args[2] out_PDBQT <- args[3] log_file <- args[4] coo_x <- args[5] coo_y <- args[6] coo_z <- args[7] eboxsizedata <- args[8] receptor_data <- paste("receptor =", args[1], sep = " ") ligando_data <- paste("ligand =" , args[2], sep = " ") out_data <- paste("out =" , args[3], sep = " ") log_file <- paste("log =", args[4], sep = " ") center_x_data <- paste("center_x =", args[5], sep = " ") center_y_data <- paste("center_y =", args[6], sep = " ") center_z_data <- paste("center_z =", args[7], sep = " ") aux <- as.numeric(scan(args[8], what="character", quiet=TRUE), quiet = TRUE) size_x_data <- paste("size_x =", aux, sep = " ") size_y_data <- paste("size_y =", aux, sep = " ") size_z_data <- paste("size_z =", aux, sep = " ") campos <- c(receptor_data,ligando_data, out_data, log_file, center_x_data, center_y_data, center_z_data, size_x_data, size_y_data, size_z_data) datos <- c() for(i in 1:length(campos)){ datos <-paste(c(datos, campos[i], sep="\n")) } write(datos, file=args[9], append=FALSE)