update multicomponent

Liu-group · Jun 13, 2024 · a85032e · a85032e
1 parent 2d5b7cd
commit a85032e
Showing 1 changed file with 5 additions and 4 deletions.
diff --git a/autosolvate/multicomponent.py b/autosolvate/multicomponent.py
@@ -190,8 +190,8 @@ def __init__(self, folder = WORKING_DIR, cube_size = 54, closeness = 2.0, charge
     def add_solute(self, xyzfile:str, name="", residue_name="", charge=0, spinmult=1, number = 1, **kwargs):
 
         #use the first three letters of the xyzfile name as the residue name 
-        if not residue_name and len(xyzfile.split(".")[0]) >= 3:
-            residue_name = xyzfile.split(".")[0][:3].upper() 
+        if not residue_name and len(xyzfile.split(".")[0].split("/")[-1]) >= 3:
+            residue_name = xyzfile.split(".")[0].split("/")[-1][:3].upper()
 
         molecule = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name)
 
@@ -212,8 +212,9 @@ def add_solute(self, xyzfile:str, name="", residue_name="", charge=0, spinmult=1
     def add_solvent(self, xyzfile:str, name="", residue_name="", charge=0, spinmult=1, number = 200, **kwargs):
 
         #use the first three letters of the xyzfile name as the residue name 
-        if not residue_name and len(xyzfile.split(".")[0]) >= 3:
-            residue_name = xyzfile.split(".")[0][:3].upper() 
+        if not residue_name and len(xyzfile.split(".")[0].split("/")[-1]) >= 3:
+            #get the file name from the absolute path 
+            residue_name = xyzfile.split(".")[0].split("/")[-1][:3].upper()
 
         molecule = Molecule(xyzfile, charge=charge, multiplicity=spinmult, folder = self.folder, name = name, residue_name=residue_name)