Mercurial > repos > chemteam > tleap
annotate template_parmconv.j2 @ 0:3de1359b86cc draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author | chemteam |
---|---|
date | Thu, 27 Jan 2022 17:17:54 +0000 |
parents | |
children |
rev | line source |
---|---|
0
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
1 # Template for parmconv in Galaxy |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
2 {% if fmt == 'AMBER' %} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
3 parm {{ top_in }} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
4 {% elif fmt == 'GROMACS' %} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
5 gromber {{ top_in }} {{str_in}} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
6 {% elif fmt == 'CHARMM' %} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
7 chamber {{ top_in }} {{str_in}} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
8 {% else %} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
9 parm {{ top_in }} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
10 {% endif %} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
11 strip {{ stripmask }} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
12 summary |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
13 outparm {{ prmtop_out }} |
3de1359b86cc
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff
changeset
|
14 quit |