Commit 87b2b8d9 authored by Stelios Karozis's avatar Stelios Karozis

add to order and rdf function

to replace none with 0 value
parent 963b1440
......@@ -11,7 +11,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- add OrderedDict() function to keep input ordered independent to Python version
### Changed
- None
- Add check of length to order and rdf function to replace none with 0 value
### Removed
- None
......
......@@ -301,6 +301,9 @@ for i in GROUPS.keys():
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_'+uniq_id[iidd]['fld']
if len(peaks)==0:
peaks.append(0)
rdf_dict[iidd][rdf_nm]=peaks
sv_data=rdf_dict
mrg_data[i][j]=[rdf_dict,[]]
......@@ -326,6 +329,8 @@ for i in GROUPS.keys():
yy=tmp
tmp=yy
order_nm=mol+'_order_'+uniq_id[iidd]['fld']
if len(yy)==0:
yy.append(0)
order_dict[iidd][order_nm]=yy
sv_data=order_dict
mrg_data[i][j]=[order_dict,[]]
......
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