Mercurial > repos > bitlab > plidflow
comparison PLIDflow/scripts/vinafilemaker.R @ 6:795e11fac81b draft default tip
Included new tools for standardization
| author | bitlab |
|---|---|
| date | Wed, 22 Apr 2020 06:12:00 -0400 |
| parents | 6fcfa4756040 |
| children |
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| 5:97f12f7cc852 | 6:795e11fac81b |
|---|---|
| 1 | |
| 2 #!/usr/bin/env Rscript # siempre va comentado, la consola lo interpreta asi. | |
| 3 args = commandArgs(trailingOnly=TRUE) # siempre es asi, no cambia. | |
| 4 | |
| 5 if(length(args) < 9){ | |
| 6 stop("USE: Rscript.exe walker.R <receptor_PDBQT> <ligand_PDBQT> <out_PDBQT> <log_file> <coo_x > <coo_y> <coo_z> <eboxsizedata> <galaxy_output>") | |
| 7 } | |
| 8 | |
| 9 receptor_PDBQT <- args[1] | |
| 10 ligand_PDBQT <- args[2] | |
| 11 out_PDBQT <- args[3] | |
| 12 log_file <- args[4] | |
| 13 coo_x <- args[5] | |
| 14 coo_y <- args[6] | |
| 15 coo_z <- args[7] | |
| 16 eboxsizedata <- args[8] | |
| 17 | |
| 18 receptor_data <- paste("receptor =", args[1], sep = " ") | |
| 19 ligando_data <- paste("ligand =" , args[2], sep = " ") | |
| 20 out_data <- paste("out =" , args[3], sep = " ") | |
| 21 log_file <- paste("log =", args[4], sep = " ") | |
| 22 center_x_data <- paste("center_x =", args[5], sep = " ") | |
| 23 center_y_data <- paste("center_y =", args[6], sep = " ") | |
| 24 center_z_data <- paste("center_z =", args[7], sep = " ") | |
| 25 aux <- as.numeric(scan(args[8], what="character", quiet=TRUE), quiet = TRUE) | |
| 26 size_x_data <- paste("size_x =", aux, sep = " ") | |
| 27 size_y_data <- paste("size_y =", aux, sep = " ") | |
| 28 size_z_data <- paste("size_z =", aux, sep = " ") | |
| 29 | |
| 30 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) | |
| 31 | |
| 32 datos <- c() | |
| 33 for(i in 1:length(campos)){ | |
| 34 datos <-paste(c(datos, campos[i], sep="\n")) | |
| 35 } | |
| 36 | |
| 37 write(datos, file=args[9], append=FALSE) | |
| 38 |