changeset 6:6aa2b60f3195 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 4a3f58846bcad26240ccdc6b76e8f4d2cbe63631"

--- a/macros.xml	Tue Apr 07 07:56:20 2020 -0400
+++ b/macros.xml	Mon Jan 25 11:15:31 2021 +0000
@@ -1,8 +1,8 @@
 <macros>
-  <token name="@VERSION@">19.11</token>
+  <token name="@TOOL_VERSION@">20.15</token>
   <xml name="requirements">
     <requirements>
-      <requirement type="package" version="19.11">ambertools</requirement>
+      <requirement type="package" version="@TOOL_VERSION@">ambertools</requirement>
       <yield/>
     </requirements>
   </xml>

--- a/parmchk2.xml	Tue Apr 07 07:56:20 2020 -0400
+++ b/parmchk2.xml	Mon Jan 25 11:15:31 2021 +0000
@@ -1,7 +1,8 @@
-<tool id="ambertools_parmchk2" name="ParmChk2" version="@VERSION@">
+<tool id="ambertools_parmchk2" name="ParmChk2" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
   <description>- Amber's parameter checker</description>
   <macros>
     <import>macros.xml</import>
+    <token name="@GALAXY_VERSION@">0</token>
   </macros>
   <expand macro="requirements"></expand>
   <command detect_errors="exit_code">

--- a/template_mmpbsa_mmgbsa.j2	Tue Apr 07 07:56:20 2020 -0400
+++ b/template_mmpbsa_mmgbsa.j2	Mon Jan 25 11:15:31 2021 +0000
@@ -2,16 +2,15 @@
 #  
 &general
 startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }},
-verbose={{ allparams.verbose }}, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}
+verbose=2, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}, netcdf=1
 /
-{% if calcdetails.gbcalc.calctype == 'yes' %}
+{% if calcdetails.gb_pb_calc.calctype == 'gb' %}
 &gb
-igb={{ calcdetails.gbcalc.igb }}, saltcon={{ calcdetails.gbcalc.saltcon }}
+igb={{ calcdetails.gb_pb_calc.igb }}, saltcon={{ calcdetails.gb_pb_calc.saltcon }}, surfoff={{ calcdetails.gb_pb_calc.surfoff }}, molsurf={{ calcdetails.gb_pb_calc.molsurf | int}}, probe={{ calcdetails.gb_pb_calc.probe }}, msoffset={{ calcdetails.gb_pb_calc.msoffset }}
 /
-{% endif %}
-{% if calcdetails.pbcalc.calctype == 'yes' %}
+{% elif calcdetails.gb_pb_calc.calctype == 'pb' %}
 &pb
-istrng={{ calcdetails.pbcalc.istrng }}, fillratio={{ calcdetails.pbcalc.fillratio }}, inp={{ calcdetails.pbcalc.inp }},radiopt={{ calcdetails.pbcalc.radiopt }}
+istrng={{ calcdetails.gb_pb_calc.istrng }}, fillratio={{ calcdetails.gb_pb_calc.fillratio }}, inp={{ calcdetails.gb_pb_calc.inp }}, radiopt={{ calcdetails.gb_pb_calc.radiopt }}, cavity_offset={{ calcdetails.gb_pb_calc.cavity_offset }}, scale={{ calcdetails.gb_pb_calc.scale }}, linit={{ calcdetails.gb_pb_calc.linit }}, prbrad={{ calcdetails.gb_pb_calc.prbrad }}
 /
 {% endif %}
 {% if calcdetails.decomposition.decomposition == 'yes' %}