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Go topol header fix #637

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merged 3 commits into from
Nov 21, 2024
Merged

Go topol header fix #637

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3b06570
remove extra itp files from being written into topol file
csbrasnett Nov 21, 2024
1dcd341
remove extra itp files from being written into topol file
csbrasnett Nov 21, 2024
8808484
fix topology file test
csbrasnett Nov 21, 2024
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2 changes: 0 additions & 2 deletions vermouth/gmx/topology.py
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Original file line number Diff line number Diff line change
Expand Up @@ -152,12 +152,10 @@ def write_gmx_topology(system,
if "atomtypes" in system.gmx_topology_params:
_path = itp_paths['atomtypes']
write_atomtypes(system, _path, C6C12)
include_string += f'\n #include "{_path}"'
# Next we write the nonbond_params directive
if "nonbond_params" in system.gmx_topology_params:
_path = itp_paths['nonbond_params']
write_nonbond_params(system, _path, C6C12)
include_string += f'\n #include "{_path}"\n'
# Write the ITP files for the molecule types, and prepare writing the
# [ molecules ] section of the top file.
# * We write one ITP file for each different moltype in the system, the
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3 changes: 0 additions & 3 deletions vermouth/tests/gmx/test_topology.py
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Expand Up @@ -193,9 +193,6 @@ def test_toplevel_topology(tmp_path, dummy_molecule):

reference =f"""#define random
#include "martini.itp"

#include "{tmp_path}/atomtypes.itp"
#include "{tmp_path}/nonbond_params.itp"
#include "molecule_0.itp"

[ system ]
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