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- # -*- coding: utf-8 -*-
- """
- Created on Tue Mar 28 15:24:40 2023
- last checked on 12/10/2023
- @author: arup2
- """
- import pandas as pd
- def get_species_count(speciesfile):
- with open(speciesfile,'r') as sf:
- species = {}
- for line in sf:
- if "Timestep" in line:
- headers = line.strip().split()[1:] # not taking '#'
- species_name = headers[3:] # skip Timestep, No_moles, No_Specs
- else:
- values = [int(x) for x in line.strip().split()]
- timestep = values[0]
- species_count = values[3:]
- species[timestep]={}
- for key,value in zip(species_name,species_count):
- if key in species:
- species[timestep][key]+=value
- else:
- species[timestep][key] = value
- df = pd.DataFrame(species).fillna(0)
- df.index.name = 'Timestep'
- return df
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