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compute_rmsd.py
78 lines (68 loc) · 2.65 KB
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compute_rmsd.py
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#!/usr/bin/python
import sys
import numpy as np
## THIS .py scans 14 .rmsd.dat (each replica) and returns a file with the Temperature(T) LowestValue(LV) LowerQuartile(Q1) MiddleQuartile(Q2) HigherQuartile(Q3) e HighestValue(HV)
## usage: python compute_AMM.py output input1 input2 input3 ... inputn
#in_file = open(sys.argv[1], "rw") ........
#IMPORTANTE, O C-MD eh o 4 na numeracao das pastas, ele continua o dados4.dat, e isso eh solucionado na hora de criar o grafico yerrorbars para os graficos com quartis, eu modifiquei antes, ou seja, o dados7 virou o 8, arrumando a ordem e assim acabando com a necessidade de tratar isso na hora de criar o grafico de candlebars
text = ''
x = 2
while (x < 16):
in_file = sys.argv[x]
method = in_file.split('-')
if method[0] == "rmsd" :
with open(in_file, 'r') as f:
next(f)
#print "pulei"
#print method[0]
col=[float(row.split(" ")[-1]) for row in f]
else:
with open(in_file, 'r') as f:
#print "nao pulei, gdt" NAO ENTENDI PQ O RMSD TA ENTRANDO AQUI!
#print method[0]
next(f)
col=[float(row.split(" ")[-1]) for row in f]
words = in_file.split('.')
#aqui eu tenho o col contendo todos os rmsds daquela temperatura
#print col
#print "teste"
LV = min(col) # LV WRONG?
HV = max(col) #HV WRONG?
#print words[1]
if words[1] == "001" or words[1] == "269" :
saida = "001"
if words[1] == "002" or words[1] == "285" :
saida = "003"
if words[1] == "003" or words[1] == "301" :
saida = "005"
if words[1] == "004" or words[1] == "318" :
saida = "007"
if words[1] == "005" or words[1] == "336" :
saida = "009"
if words[1] == "006" or words[1] == "355" :
saida = "011"
if words[1] == "007" or words[1] == "374" :
saida = "013"
if words[1] == "008" or words[1] == "395" :
saida = "015"
if words[1] == "009" or words[1] == "416" :
saida = "017"
if words[1] == "010" or words[1] == "438" :
saida = "019"
if words[1] == "011" or words[1] == "461" :
saida = "021"
if words[1] == "012" or words[1] == "485" :
saida = "023"
if words[1] == "013" or words[1] == "511" :
saida = "025"
if words[1] == "014" or words[1] == "537" :
saida = "027"
line = saida + ', {}, {},'.format(LV,HV) + '\n' #ultima virgula necessaria pq uso o paste dps em mais de um arquivo
#print line
text += line
x = x + 1
#print text
out = open(sys.argv[1], 'w')
out.write(text)
out.close()
#ta retornando o valor maximo e minimo de rmsd