From 11f3157dd640d33c33050888882902b28c2ed33c Mon Sep 17 00:00:00 2001
From: MaohuaYang <maohuay@hotmail.com>
Date: Thu, 15 Sep 2022 17:25:01 +0800
Subject: [PATCH] fix: parse result bug

---
 hmtpbsa/pbsa/pbsarun.py | 2 +-
 hmtpbsa/pipeline.py     | 8 ++++----
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/hmtpbsa/pbsa/pbsarun.py b/hmtpbsa/pbsa/pbsarun.py
index 9be6d53..d5cb72d 100644
--- 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)
\ No newline at end of file
diff --git a/hmtpbsa/pipeline.py b/hmtpbsa/pipeline.py
index 564d518..4d25d56 100644
--- 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: