fix: parse result bug

dptech-corp · Sep 15, 2022 · 11f3157 · 11f3157
1 parent cf7d5f6
commit 11f3157
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/hmtpbsa/pbsa/pbsarun.py b/hmtpbsa/pbsa/pbsarun.py
@@ -173,5 +173,5 @@ def save_results(self, energyfile='Energy.csv', decfile='Dec.csv', mmxsafile=Non
             return
         deltaG, resG = parse_GMXMMPBSA_RESULTS(mmxsafile=mmxsafile)
         deltaG.to_csv(energyfile)
-        if resG:
+        if resG is not None:
             resG.to_csv(decfile)
diff --git a/hmtpbsa/pipeline.py b/hmtpbsa/pipeline.py
@@ -97,8 +97,8 @@ def base_pipeline(receptorfile, ligandfiles, paras, nt=1, mmpbsafile=None, outfi
                 statu = 'F_GBSA'
                 dl = d
                 logging.warning('Failed to run GBSA for ligand: %s'%ligandName)
-        ligandnames.append(ligandName)
-        status.append(statu)
+        ligandnames.extend([ligandName]*len(dl))
+        status.extend([statu]*len(dl))
         if df is None:
             df = dl
         else:
@@ -179,8 +179,8 @@ def minim_pipeline(receptorfile, ligandfiles, paras, mmpbsafile=None, nt=1, outf
                 statu = 'F_GBSA'
                 dl = d
                 logging.warning('Failed to run GBSA for ligand: %s'%ligandName)
-        ligandnames.append(ligandName)
-        status.append(statu)
+        ligandnames.extend([ligandName]*len(dl))
+        status.extend([statu]*len(dl))
         if df is None:
             df = dl
         else: