Collect SOS data from BOSS FEP simulation

BOSS_soscmd_fep.py

## Useful to collect data from SOS simulations
import pandas as pd
import numpy as np
import os

def col_dat():
    com1="grep 'DelSOS (' *sum* |sed 's/)//g'|awk '{print $4,$6,$8,$10}'>resDeltaSOS"
    com2="grep 'DeltaG (' *sum* |sed 's/)//g'|awk '{print $4,$6,$8,$10}'>resDeltaG"
    os.system(com1)
    os.system(com2)
    return None
col_dat()
colnames=['Ri','Rf','DG','stdDG']
delsos=pd.read_csv('resDeltaSOS',header=None,delim_whitespace=True,dtype=np.float64)
delG=pd.read_csv('resDeltaG',header=None,delim_whitespace=True,dtype=np.float64)
delsos.columns=colnames
delG.columns=colnames
delsos=delsos[delsos.Rf!=1.0]
delG=delG[delG.Rf==1.0]
fin= pd.concat([delsos,delG],axis=0)
print(fin.describe())
fin['COV_SQ'] = fin['stdDG']*fin['stdDG']
fin.to_csv('DeltaG_SOS',index=False)
print ('Change in Free Energy is %3.3f +- %3.3f'%(np.sum(fin.DG),np.sqrt(np.sum(fin.stdDG**2))))