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in radius of gyration average: adding a check to first see if the rgy…
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… of the simulation has been calculated and saved to avoid repetition
Jgmedina95 committed Aug 8, 2024

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1 parent bb650a1 commit cc20e52
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions mdagent/tools/base_tools/analysis_tools/rgy.py
Original file line number Diff line number Diff line change
@@ -33,16 +33,16 @@ def rgy_per_frame(self) -> str:
rgy_id = f"rgy_{self.traj_file}"
if rgy_id not in self.path_registry.list_path_names():
np.savetxt(
self.rgy_file,
self.rgy_file,
rg_per_frame,
delimiter=",",
header="Radius of Gyration (nm)"
delimiter=",",
header="Radius of Gyration (nm)",
)
self.path_registry.map_path(
f"rgy_{self.traj_file}",
self.rgy_file,
description=f"Radii of gyration per frame for {self.traj_file}",
)
)
return f"Radii of gyration saved to {self.rgy_file}"

def rgy_average(self) -> str:

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