Unified I/O + checking if save exists

CHANGELOG

@@ -6,6 +6,19 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
+## [0.0.7] - 2020-07-03
+### Added
+- unified properties output
+- Add 'if file exist' universal fuction
+- debug main.py
+
+### Changed
+- None
+
+### Removed
+- None
+
+
 ## [0.0.6] - 2020-07-02
 ### Added
 - Initial support for gmx commands

tooba_f.py

@@ -677,11 +677,14 @@ def SurfVector_angle(surf,vector):
         bar = Bar('Step: '+step, max=len(surf[step].keys()))
         for sudomain in surf[step].keys():
             angle[step][sudomain]={}
+            tot=[]
             for resid in vector[step][sudomain].keys():
                 P1=tuple(surf[step][sudomain]['normal'])
                 P2=tuple(vector[step][sudomain][resid])
                 #print(tbf.angle_between3D(P1,P2))
                 angle[step][sudomain][resid]=angle_between3D(P1,P2)
+                tot.append(angle_between3D(P1,P2))
+            angle[step][sudomain]['avg/frame']=sum(tot)/len(tot)
             bar.next()
         bar.finish()
     return angle
@@ -693,7 +696,10 @@ def togmxndx(box_res, fld, sv_name):
     cnt=0
     fl_save=fld+'/gmx_ndx/'
     if not os.path.exists(fl_save):
-        os.makedirs(fl_save) 
+        os.makedirs(fl_save)
+    else:
+        print('WARNING: .ndx files exists. Nothing to do!')
+        return
  
     ndx={}
     for step in box_res.keys():

tooba_gmx.py

@@ -23,8 +23,9 @@ def ndx_index(SYSTEM_NAME):
     for f in os.listdir(path):
         text=SYSTEM_NAME+'_'+f
         iidd=hashlib.md5(text.encode('utf-8')).hexdigest()
+        dom=f.split('_')[2].split('.')[0]
         uniq_id[iidd]={}
-        uniq_id[iidd]={'system':SYSTEM_NAME,'domain':f}
+        uniq_id[iidd]={'system':SYSTEM_NAME,'ndx_file':f,'domain':dom}
     return uniq_id
 
 def read_xvg(XVG):