#  ============================================================================
#
#  This script prepares the file used for clustering of the multiple "fits" 
#
#  =======================  Maya Topf, 19 Dec 2008 ============================

import shutil
import sys, os, os.path    
import string 
import math

os.system("grep -A 6 --regexp={\"prot name\",\"RMS_1   RMS_2\",\"37 EM density\",\"25 Phi/Psi\"} run_score.log | grep --regexp={prot,Bond,Stereochemical,Soft,Phi,EM} | grep -v runcmd > score.txt ")
os.system("rm -f *.MRC")
#reading scores:
score_list=[] 
f = open('score.txt','r')
for line in f.read().split('\n'):
   score_list.append(line)
f.close()

score=[]
stereo=0
stereonb=0
energy=0
CCF=0
rest=""
f = open('score_sum.txt','w')
score_name = ("name\tE_total\tstereo\tstereo-nb\tnb\tCCF")
for score_line in score_list:
   if score_line== "":
     break
   elif score_line.split(': ')[0] == 'prot name':
     prot_name = score_line.split(': ')[1]
     f.write("%s\n" %score_line)
     f.write("restraint_type\tscore\n")
     stereo=0
     stereonb=0
     energy=0
   else:
     print (score_line.split(':')[0]).split()[0] 
     rest=score_line.split(':')[0]
     score.append(float((score_line.split(':')[1]).split()[5]))
     f.write('%s\t%.2f\n' % (rest, score[-1]))
     if int(rest.split()[0])<=4: 
       stereo=stereo+score[-1]
       stereonb=stereonb+score[-1]
       energy=energy+score[-1]
     elif int(rest.split()[0])==25:
       stereo=stereo+score[-1]
       stereonb=stereonb+score[-1]
       energy=energy+score[-1]
     elif int(rest.split()[0])==5:
       stereonb=stereonb+score[-1]
       energy=energy+score[-1]
       nb = score[-1]
     else:
       CCF=score[-1]
       energy=energy+score[-1]
       f.write('%s\n' % score_name)
       f.write('%s\t%.2f\t%2.f\t%2.f\t%.2f\t%.2f\n' % (prot_name, energy, stereo, stereonb, nb, CCF))

f.close()
os.system("grep -A 1 total score_sum.txt | grep -v --regexp={total,\-\-} > list_pdb_score")