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TooBBA
Commit ccb1ccb1 authored by Stelios Karozis's avatar Stelios Karozis
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Corrections

parent 9ece9069
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Showing with 26 additions and 24 deletions
main.py
View file @ ccb1ccb1
...@@ -140,6 +140,7 @@ for i in GROUPS.keys(): ...@@ -140,6 +140,7 @@ for i in GROUPS.keys():
#-------------------------------------------------- #--------------------------------------------------
mrg_data={} mrg_data={}
for i in GROUPS.keys(): for i in GROUPS.keys():
mrg_data[i]={}
#not COMBINE section #not COMBINE section
if i!='COMBINE': if i!='COMBINE':
if os.path.isfile('./'+SYSTEM_NAME+'/'+SYSTEM_NAME+'_'+i+'_ndx.pkl'): if os.path.isfile('./'+SYSTEM_NAME+'/'+SYSTEM_NAME+'_'+i+'_ndx.pkl'):
...@@ -261,14 +262,14 @@ for i in GROUPS.keys(): ...@@ -261,14 +262,14 @@ for i in GROUPS.keys():
if len(tmp)<len(peaks): if len(tmp)<len(peaks):
peaks=tmp peaks=tmp
tmp=peaks tmp=peaks
dens_nm=mol+'_dens' dens_nm=mol+'_dens_'+uniq_id[iidd]['fld']
dens_dict[iidd][dens_nm]=peaks dens_dict[iidd][dens_nm]=peaks
sv_data=dens_dict sv_data=dens_dict
mrg_data[j]=[dens_dict,[]] mrg_data[i][j]=[dens_dict,[]]
del dens_dict del dens_dict
elif j=='density' and sv_index[i][j]['status']=='exist': elif j=='density' and sv_index[i][j]['status']=='exist':
dens_dict=tbf.frompickle(sv_index[i][j]['name']) dens_dict=tbf.frompickle(sv_index[i][j]['name'])
mrg_data[j]=[dens_dict,[]] mrg_data[i][j]=[dens_dict,[]]
del dens_dict del dens_dict
#-------------------------------------------------- #--------------------------------------------------
if j=='rdf' and sv_index[i][j]['status']=='not exist': if j=='rdf' and sv_index[i][j]['status']=='not exist':
...@@ -284,19 +285,19 @@ for i in GROUPS.keys(): ...@@ -284,19 +285,19 @@ for i in GROUPS.keys():
cnt1=cnt1+1 cnt1=cnt1+1
cnt2=-1 cnt2=-1
for mol2 in locals()[i].keys(): for mol2 in locals()[i].keys():
ind=tbf.search_pattern(fl,mol2) #ind=tbf.search_pattern(fl,mol2)
if ind=='not exist': #if ind=='not exist':
break #break
cnt2=cnt2+1 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) 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 rdf_dict[iidd][rdf_nm]=peaks
sv_data=rdf_dict sv_data=rdf_dict
mrg_data[j]=[rdf_dict,[]] mrg_data[i][j]=[rdf_dict,[]]
del rdf_dict del rdf_dict
elif j=='rdf' and sv_index[i][j]['status']=='exist': elif j=='rdf' and sv_index[i][j]['status']=='exist':
rdf_dict=tbf.frompickle(sv_index[i][j]['name']) rdf_dict=tbf.frompickle(sv_index[i][j]['name'])
mrg_data[j]=[rdf_dict,[]] mrg_data[i][j]=[rdf_dict,[]]
del rdf_dict del rdf_dict
#-------------------------------------------------- #--------------------------------------------------
if j=='order' and sv_index[i][j]['status']=='not exist': if j=='order' and sv_index[i][j]['status']=='not exist':
...@@ -314,14 +315,14 @@ for i in GROUPS.keys(): ...@@ -314,14 +315,14 @@ for i in GROUPS.keys():
if max(tmp)>max(yy): if max(tmp)>max(yy):
yy=tmp yy=tmp
tmp=yy tmp=yy
order_nm=mol+'_order' order_nm=mol+'_order_'+uniq_id[iidd]['fld']
order_dict[iidd][order_nm]=yy order_dict[iidd][order_nm]=yy
sv_data=order_dict sv_data=order_dict
mrg_data[j]=[order_dict,[]] mrg_data[i][j]=[order_dict,[]]
del order_dict del order_dict
elif j=='order' and sv_index[i][j]['status']=='exist': elif j=='order' and sv_index[i][j]['status']=='exist':
order_dict=tbf.frompickle(sv_index[i][j]['name']) order_dict=tbf.frompickle(sv_index[i][j]['name'])
mrg_data[j]=[order_dict,[]] mrg_data[i][j]=[order_dict,[]]
del order_dict del order_dict
#-------------------------------------------------- #--------------------------------------------------
# Save module # Save module
...@@ -380,11 +381,11 @@ for i in GROUPS.keys(): ...@@ -380,11 +381,11 @@ for i in GROUPS.keys():
except TypeError: #in case of one frame except TypeError: #in case of one frame
tot_avg[hsh]=sum([avg[sub]])/len([avg[sub]]) tot_avg[hsh]=sum([avg[sub]])/len([avg[sub]])
sv_data=tot_avg sv_data=tot_avg
mrg_data[j[1]]=[tot_avg,['Tilt[degrees]']] mrg_data[i][j[1]]=[tot_avg,['Tilt[degrees]']]
del tot_avg del tot_avg
elif j[1]=='tilt' and sv_index[i][str(j)]['status']=='exist': elif j[1]=='tilt' and sv_index[i][str(j)]['status']=='exist':
tot_avg=tbf.frompickle(sv_index[i][str(j)]['name']) 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 del tot_avg
#-------------------------------------------------- #--------------------------------------------------
# Save module # Save module
...@@ -407,11 +408,12 @@ tbf.topickle(fl=mrg_data, sv_name='./'+SYSTEM_NAME+'/'+SYSTEM_NAME+'_merge') ...@@ -407,11 +408,12 @@ tbf.topickle(fl=mrg_data, sv_name='./'+SYSTEM_NAME+'/'+SYSTEM_NAME+'_merge')
print(' ') print(' ')
print('Merging data of:') print('Merging data of:')
print('==============================') print('==============================')
for tp in mrg_data.keys(): for grp in mrg_data.keys():
if len(mrg_data[tp][1])!=0: for tp in mrg_data[grp].keys():
df=pd.DataFrame.from_dict(mrg_data[tp][0], orient='index',columns=mrg_data[tp][1]) 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: else:
df=pd.DataFrame.from_dict(mrg_data[tp][0], orient='index') df=pd.DataFrame.from_dict(mrg_data[grp][tp][0], orient='index')
try: try:
data_df=data_df.join(df) data_df=data_df.join(df)
except: except:
......
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