Mercurial > repos > chemteam > mmpbsa_mmgbsa

diff mmpbsa_mmgbsa.xml @ 1:d09f116dfca5 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author chemteam
date Tue, 07 Apr 2020 07:59:06 -0400
parents 52e64e8cf203
children 51023da731c0
line wrap: on
line diff
--- a/mmpbsa_mmgbsa.xml	Fri Feb 28 03:47:30 2020 -0500
+++ b/mmpbsa_mmgbsa.xml	Tue Apr 07 07:59:06 2020 -0400
@@ -1,4 +1,4 @@
-<tool id="mmpbsa_mmgbsa" name="mmpbsa mmgbsa" version="@VERSION@">
+<tool id="mmpbsa_mmgbsa" name="mmpbsa mmgbsa" version="@VERSION@.1">
   <description>- estimate ligand binding affinities
   </description>
   <macros>
@@ -10,7 +10,8 @@
   <command detect_errors="exit_code">
     <![CDATA[
     python '$mmpbsa_script' '$inputs' &&
-    export AMBERHOME=\$CONDA_PREFIX &&
+    PATH_TO_MMPBSA=\$(dirname `which MMPBSA.py`) &&
+    export AMBERHOME=\$(dirname \$PATH_TO_MMPBSA) &&
     #if $input.simulation.solvatedcomplex:
         MMPBSA.py -O -i '$parameteroutfile' -sp '$input.simulation.solvatedcomplex' -cp '$input.simulation.complex' -rp '$input.simulation.receptor' -lp '$input.simulation.ligand' -y '$input.simulation.trajcomplex' -o '$resultoutfile' -do '$decompoutfile'
     #else: