From 9ece906903ab58d527889155897b4b4107ac4b6a Mon Sep 17 00:00:00 2001
From: skarozis <skarozis@ipta.demokritos.gr>
Date: Fri, 31 Jul 2020 11:45:53 +0300
Subject: [PATCH] Debug atomid_data function

---
 CHANGELOG  | 10 ++++++++++
 main.py    |  1 -
 tooba_f.py |  3 ++-
 3 files changed, 12 insertions(+), 2 deletions(-)

diff --git a/CHANGELOG b/CHANGELOG
index 26e1613..a3f26c4 100644
--- a/CHANGELOG
+++ b/CHANGELOG
@@ -6,6 +6,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
+## [0.1.0] - 2020-07-31
+### Added
+- None
+
+### Changed
+- In atomid_data function a extra check was added for residue type in order to avoid create dictionaries with empty values in keys
+
+### Removed
+- None
+
 ## [0.0.9] - 2020-07-30
 ### Added
 - calculate rdf profile for all combination of molecules
diff --git a/main.py b/main.py
index 83082a4..3fdd30b 100644
--- a/main.py
+++ b/main.py
@@ -39,7 +39,6 @@ TPR=SYSTEM_NAME+'/eq_run.tpr'
 #                       [save, [TYPE], SAVE_NAME]:  Save result of previous function, type: pkl, json
 #
 ###################################################
-#todo save function faulty, save last result to existing pkl(s)
 GROUPS={'ALL':['index+ALL_ndx',['save', ['pkl'],'index'],'density',['save', ['pkl'],'dens']],
         'HD_GROUP':['surf',['save', ['pkl', 'json'],'surf'],'index+HD_ndx',['save', ['pkl'],'index'],'rdf',['save', ['pkl'],'rdf']],
         'TL_GROUP':['vector',['save', ['pkl'],'vec']],
diff --git a/tooba_f.py b/tooba_f.py
index 585077b..b3eaebf 100644
--- a/tooba_f.py
+++ b/tooba_f.py
@@ -382,6 +382,7 @@ def atomid_data(res_num, res_type, atom_type, atom_num, group={}):
     and correspond to the atom types in group list
 
     parameters:     res_num=[]
+                    res_type=[]
                     atom_type=[]
                     atom_num=[]
                     group={}
@@ -396,7 +397,7 @@ def atomid_data(res_num, res_type, atom_type, atom_num, group={}):
     for res,atom in group.items():
         res_ndx[res]=[]
         for element in atom:
-            tmp=[res_num[i].strip()  for i, e in enumerate(atom_type) if e.strip() == element.strip()]
+            tmp=[res_num[i].strip() for i, e in enumerate(atom_type) if e.strip() == element.strip() and res.strip()==res_type[i].strip()]
         res_ndx[res].append(tmp)
         #bar.next()
     #bar.finish()
-- 
2.24.1