Corrections

main.py

@@ -140,6 +140,7 @@ for i in GROUPS.keys():
 #--------------------------------------------------
 mrg_data={}
 for i in GROUPS.keys():
+    mrg_data[i]={}
 #not COMBINE section
     if i!='COMBINE': 
         if os.path.isfile('./'+SYSTEM_NAME+'/'+SYSTEM_NAME+'_'+i+'_ndx.pkl'):
@@ -261,14 +262,14 @@ for i in GROUPS.keys():
                                     if len(tmp)<len(peaks):
                                         peaks=tmp
                                     tmp=peaks
-                            dens_nm=mol+'_dens'
+                            dens_nm=mol+'_dens_'+uniq_id[iidd]['fld']
                             dens_dict[iidd][dens_nm]=peaks
                         sv_data=dens_dict
-                        mrg_data[j]=[dens_dict,[]]
+                        mrg_data[i][j]=[dens_dict,[]]
                     del dens_dict
                 elif j=='density' and sv_index[i][j]['status']=='exist':
                     dens_dict=tbf.frompickle(sv_index[i][j]['name'])
-                    mrg_data[j]=[dens_dict,[]]
+                    mrg_data[i][j]=[dens_dict,[]]
                     del dens_dict
 #--------------------------------------------------
                 if j=='rdf' and sv_index[i][j]['status']=='not exist':
@@ -284,19 +285,19 @@ for i in GROUPS.keys():
                             cnt1=cnt1+1
                             cnt2=-1
                             for mol2 in locals()[i].keys():
-                                ind=tbf.search_pattern(fl,mol2)
-                                if ind=='not exist':
-                                    break
+                                #ind=tbf.search_pattern(fl,mol2)
+                                #if ind=='not exist':
+                                    #break
                                 cnt2=cnt2+1
                                 peaks = tbgmx.rdf_peaks(TRR=TRAJ,TPR=TPR,IND=fl,ST=time_index[ST_FR],EN=-1,fld='./'+uniq_id[iidd]['system'],arg1=cnt1,arg2=cnt2,dist_pk=20)
-                            rdf_nm=mol1+'-'+mol2+'_rdf'
+                            rdf_nm=mol1+'-'+mol2+'_rdf_'+uniq_id[iidd]['fld']
                             rdf_dict[iidd][rdf_nm]=peaks
                         sv_data=rdf_dict
-                        mrg_data[j]=[rdf_dict,[]]
+                        mrg_data[i][j]=[rdf_dict,[]]
                     del rdf_dict
                 elif j=='rdf' and sv_index[i][j]['status']=='exist':
                     rdf_dict=tbf.frompickle(sv_index[i][j]['name'])
-                    mrg_data[j]=[rdf_dict,[]]
+                    mrg_data[i][j]=[rdf_dict,[]]
                     del rdf_dict
 #--------------------------------------------------
                 if j=='order' and sv_index[i][j]['status']=='not exist':
@@ -314,14 +315,14 @@ for i in GROUPS.keys():
                                 if max(tmp)>max(yy):
                                     yy=tmp
                                 tmp=yy
-                        order_nm=mol+'_order'
+                        order_nm=mol+'_order_'+uniq_id[iidd]['fld']
                         order_dict[iidd][order_nm]=yy
                         sv_data=order_dict
-                        mrg_data[j]=[order_dict,[]]
+                        mrg_data[i][j]=[order_dict,[]]
                     del order_dict
                 elif j=='order' and sv_index[i][j]['status']=='exist':
                     order_dict=tbf.frompickle(sv_index[i][j]['name'])
-                    mrg_data[j]=[order_dict,[]]
+                    mrg_data[i][j]=[order_dict,[]]
                     del order_dict
 #--------------------------------------------------
             # Save module
@@ -380,11 +381,11 @@ for i in GROUPS.keys():
                         except TypeError: #in case of one frame
                             tot_avg[hsh]=sum([avg[sub]])/len([avg[sub]])
                     sv_data=tot_avg
-                    mrg_data[j[1]]=[tot_avg,['Tilt[degrees]']]
+                    mrg_data[i][j[1]]=[tot_avg,['Tilt[degrees]']]
                     del tot_avg
                 elif j[1]=='tilt' and sv_index[i][str(j)]['status']=='exist':
                     tot_avg=tbf.frompickle(sv_index[i][str(j)]['name'])
-                    mrg_data[j[1]]=[tot_avg,['Tilt[degrees]']]
+                    mrg_data[i][j[1]]=[tot_avg,['Tilt[degrees]']]
                     del tot_avg
 #--------------------------------------------------
             # Save module
@@ -407,16 +408,17 @@ tbf.topickle(fl=mrg_data, sv_name='./'+SYSTEM_NAME+'/'+SYSTEM_NAME+'_merge')
 print(' ')
 print('Merging data of:')
 print('==============================')
-for tp in mrg_data.keys():
-    if len(mrg_data[tp][1])!=0:
-        df=pd.DataFrame.from_dict(mrg_data[tp][0], orient='index',columns=mrg_data[tp][1])
-    else:
-        df=pd.DataFrame.from_dict(mrg_data[tp][0], orient='index')
-    try:
-        data_df=data_df.join(df)
-    except:
-        data_df=df.copy()
-        continue
+for grp in mrg_data.keys():
+    for tp in mrg_data[grp].keys():
+        if len(mrg_data[grp][tp][1])!=0:
+            df=pd.DataFrame.from_dict(mrg_data[grp][tp][0], orient='index',columns=mrg_data[grp][tp][1])
+        else:
+            df=pd.DataFrame.from_dict(mrg_data[grp][tp][0], orient='index')
+        try:
+            data_df=data_df.join(df)
+        except:
+            data_df=df.copy()
+            continue
 tbf.topickle(fl=data_df, sv_name='./'+SYSTEM_NAME+'/'+SYSTEM_NAME+'_dataset')
 print(data_df.head())
 ###################################################