diff --git a/CHANGELOG b/CHANGELOG index 9cbfa481b76d0c8383ee634b31f7d267f44cac28..2cf844885e6df2c74c23dc800e9dc2fe3be64f20 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -6,10 +6,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## [Unreleased] -## [0.0.8] - 2020-07-16 +## [0.0.8] - 2020-07-17 ### Added - memory optimizations - Add check of molecule existance in .ndx file +- Merge data into unified dataset ready to be used ### Changed - Update I/O to functions diff --git a/main.py b/main.py index 27e1f2cbcfd98008238f3b5f6be8a73c054b336a..58906093de1262107251b25bc8450b2802eece97 100644 --- a/main.py +++ b/main.py @@ -1,4 +1,5 @@ import os +import pandas as pd import tooba_f as tbf import tooba_gmx as tbgmx ################################################### @@ -9,7 +10,7 @@ import tooba_gmx as tbgmx ################################################### SYSTEM_NAME='test' DISCET=[3.5, 3.5, 3.5] -NUM_FR=100 +NUM_FR=2 TRAJ=SYSTEM_NAME+'/eq_traj.trr' GRO=SYSTEM_NAME+'/eq_final.gro' TPR=SYSTEM_NAME+'/eq_run.tpr' @@ -112,6 +113,7 @@ for i in GROUPS.keys(): prev=str(j) ################################################### #-------------------------------------------------- +mrg_data={} for i in GROUPS.keys(): #not COMBINE section if i!='COMBINE': @@ -186,9 +188,9 @@ for i in GROUPS.keys(): uniq_id=tbf.frompickle(sv_index[j]['name']) #-------------------------------------------------- if j=='density' and sv_index[j]['status']=='not exist': - dens_df={} + dens_dict={} for iidd in uniq_id.keys(): - dens_df[iidd]={} + dens_dict[iidd]={} fl='./'+uniq_id[iidd]['system']+'/gmx_ndx/'+uniq_id[iidd]['ndx_file'] cnt=-1 for mol in locals()[i].keys(): @@ -205,16 +207,19 @@ for i in GROUPS.keys(): if len(tmp)