Merge pull request #1 from francoviscarra/master

simonlichtinger · web-flow · commit b04da2e7583c · 2025-03-02T15:58:28.000Z
Load universe into memory
diff --git a/PyMEMENTO/mc_path_sampling.py b/PyMEMENTO/mc_path_sampling.py
@@ -81,7 +81,7 @@ def __init__(
             for j in range(1, self.MODELS_PER_WINDOW + 1):
                 self.universes[-1].append(
                     mda.Universe(
-                        self.FOLDER + f"morph{i}/protein.B9999{str(j).zfill(4)}.pdb"
+                        self.FOLDER + f"morph{i}/protein.B9999{str(j).zfill(4)}.pdb", in_memory=True
                     )
                 )
 

Original file line number	Diff line number	Diff line change
`@@ -81,7 +81,7 @@ def __init__(`
`81`	`81`	`for j in range(1, self.MODELS_PER_WINDOW + 1):`
`82`	`82`	`self.universes[-1].append(`
`83`	`83`	`mda.Universe(`
`84`		`- self.FOLDER + f"morph{i}/protein.B9999{str(j).zfill(4)}.pdb"`
	`84`	`+ self.FOLDER + f"morph{i}/protein.B9999{str(j).zfill(4)}.pdb", in_memory=True`
`85`	`85`	`)`
`86`	`86`	`)`
`87`	`87`