changeset 3:06c9fd5db8c7 draft

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

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/dccm.R	Wed Mar 27 15:16:53 2019 -0400
@@ -0,0 +1,46 @@
+#!/usr/bin/env Rscript
+
+options(stringAsfactors = FALSE)
+args <- commandArgs(trailingOnly = TRUE)
+
+library(bio3d)
+require(lattice)
+
+dcdfile <- args[1]
+pdbfile <- args[2]
+
+dcd <- read.dcd(dcdfile)
+pdb <- read.pdb(pdbfile)
+
+selection <- args[3]
+domain <- args[4]
+
+output <- args[5]
+dccm_plot <- args[6]
+
+dcd <- read.dcd(dcdfile)
+pdb <- read.pdb(pdbfile)
+
+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$xyz)
+cij<-dccm(xyz[,inds$xyz])
+
+write.table(cij, file = output, row.names = TRUE, col.names = FALSE, quote =FALSE, sep="\t")
+
+png(dccm_plot)
+plot(cij)
+dev.off()
+
+

--- a/macros.xml	Tue Feb 26 08:28:26 2019 -0500
+++ b/macros.xml	Wed Mar 27 15:16:53 2019 -0400
@@ -3,8 +3,7 @@
     <xml name="requirements">
         <requirements>
             <requirement type="package" version="2.3_3">r-bio3d</requirement>
-            <requirement type="package" version="1.16">r-ncdf4</requirement>
-            <requirement type="package" version="0.20_35">r-lattice</requirement>
+            <requirement type="package" version="0.20_35">r-lattice </requirement>
             <yield/>
         </requirements>
     </xml>
@@ -20,6 +19,7 @@
     </xml>
     <xml name="citations">
         <citations>
+            <citation type="doi">10.1093/bioinformatics/btz107</citation>
             <citation type="doi">10.1093/bioinformatics/btl461</citation>
         </citations>
     </xml>

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/DCCM_raw_data.csv	Wed Mar 27 15:16:53 2019 -0400
@@ -0,0 +1,433 @@
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