From 5bdfa21b25305a9d1cb89241f2e183abbc89a305 Mon Sep 17 00:00:00 2001 From: skarozis Date: Mon, 27 Apr 2020 17:31:16 +0300 Subject: [PATCH] Debugging read_gro --- main.py | 2 +- tooba_f.py | 21 +++++++++++++-------- 2 files changed, 14 insertions(+), 9 deletions(-) diff --git a/main.py b/main.py index 6ba002d..663555c 100644 --- a/main.py +++ b/main.py @@ -6,4 +6,4 @@ import tooba_f as tbf #tbf.last_fr_export(trajfile='traj.trr') -tbf.read_gro_types('initial.gro') \ No newline at end of file +tbf.read_gro('initial.gro') \ No newline at end of file diff --git a/tooba_f.py b/tooba_f.py index fd4e33f..3221bb5 100644 --- a/tooba_f.py +++ b/tooba_f.py @@ -98,24 +98,29 @@ def fr_export(trajfile='traj.trr', num_frames=1): print(data['box']) print(data['x'][0]) -def read_gro_types(gro): +def read_gro(gro): cnt=0 data_num=0 + res_num = [] + res_type = [] + atom_type = [] + atom_num = [] + rest_dt = [] with open(gro, 'r') as F: for line in F: cnt=cnt+1 print(cnt) if cnt>2: - res_num = line[:5] - res_type = line[5:10] - atom_type = line[10:15] - atom_num = line[15:20] - rest_dt = line[20:] - print(res_num,res_type,atom_type,atom_num,rest_dt) + res_num.append(line[:5]) + res_type.append(line[5:10]) + atom_type.append(line[10:15]) + atom_num.append(line[15:20]) + rest_dt.append(line[20:]) elif cnt==1: system=line[:10] elif cnt==2: data_num=int(line[:7]) if cnt>data_num: box_size=line[:50] - print(system,data_num,box_size) \ No newline at end of file + #print(system,data_num,box_size) + return system,data_num,box_size,res_num,res_type,atom_type,atom_num,rest_dt \ No newline at end of file -- 2.24.1