Mercurial > repos > chemteam > ambertools_parmchk2

annotate template_parmconv.j2 @ 10:75cf92df2580 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit aa5e1ad9fb06855dddc66b6cdfa2e5724c251c53"
author chemteam
date Wed, 14 Jul 2021 11:28:29 +0000
parents 7afe7044a2aa
children
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96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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1 # Template for parmconv in Galaxy
96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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2 {% if fmt == 'AMBER' %}
96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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3 parm {{ top_in }}
96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
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4 {% elif fmt == 'GROMACS' %}
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7afe7044a2aa "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit cc13bd32ef2d80b01dc197a3ca120a4ff9f0dacc"
chemteam
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5 gromber {{ top_in }} {{str_in}}
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96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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6 {% elif fmt == 'CHARMM' %}
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7afe7044a2aa "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit cc13bd32ef2d80b01dc197a3ca120a4ff9f0dacc"
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7 chamber {{ top_in }} {{str_in}}
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96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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8 {% else %}
96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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9 parm {{ top_in }}
96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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10 {% endif %}
96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
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11 strip {{ stripmask }}
96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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12 summary
96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
chemteam
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13 outparm {{ prmtop_out }}
96b872138d3b "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
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14 quit