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formatttttting
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SamCox822 committed Aug 8, 2024

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1 parent 52fabe0 commit 431fa41
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
@@ -25,15 +25,15 @@ def _load_traj(self, top_file: str, traj_file: str):
traj_required=True,
)

def rgy_per_frame(self, force_recompute:bool=False) -> str:
def rgy_per_frame(self, force_recompute: bool = False) -> str:
rg_per_frame = md.compute_rg(self.traj)
self.rgy_file = (
f"{self.path_registry.ckpt_figures}/radii_of_gyration_{self.traj_file}.csv"
)
rgy_id = f"rgy_{self.traj_file}"
if rgy_id in self.path_registry.list_path_names() and force_recompute==False:
print ("RGY already computed, skipping re-compute")
#todo -> maybe allow re-compute & save under different id/path
if rgy_id in self.path_registry.list_path_names() and force_recompute is False:
print("RGY already computed, skipping re-compute")
# todo -> maybe allow re-compute & save under different id/path
else:
np.savetxt(
self.rgy_file,

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