annotate template_parmconv.j2 @ 1:d09f116dfca5 draft

"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
children 879662481176
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
1
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
1 # Template for parmconv in Galaxy
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
2 {% if fmt == 'AMBER' %}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
3 parm {{ top_in }}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
4 {% elif fmt == 'GROMACS' %}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
5 gromber {{ top_in }} {{gro_in}}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
6 {% elif fmt == 'CHARMM' %}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
7 chamber {{ top_in }} {{gro_in}}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
8 {% else %}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
9 parm {{ top_in }}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
10 {% endif %}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
11 strip {{ stripmask }}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
12 summary
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
13 outparm {{ prmtop_out }}
d09f116dfca5 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
parents:
diff changeset
14 quit