在有多个相同分子时，得到的数据并不会将不同分子的同一残基数据归纳到一起以便分析，而是在输出一个分子的数据后，以相同序号再输出第二个分子的数据，如先对分子1输出其残基1-10的某参数，然后对具有相同结构的分子2又重新从1-10开始输出，而不是直接将分子2的数据置于分子1后面。下面代码可解决上述问题：
Coding
# coding: UTF-8
# multi-chain brushes, every chain have same residues number and the residues numbers of xvg file are repeated. We separate them and calculate.
# Use: python sep.py xxx.dat xxx.dat 20
# python + python_file+infile + outfile+elements number in a group
# python 2.7
import numpy as np
import sys
# Main Part
#filename = "rmsf_linear.xvg"
filename = sys.argv[1]
f = open (filename)
lines = f.readlines()
a = []
for line in lines:
if line[0] == '#' or line[0] == '@':
continue
line=line.strip('\n') # remove the line break
sep = filter(None, line.split(' ')) # filter is better than split, it deal with the multiple blank space problem.
fline = map(float,sep) # convert into float
fline = list (fline)
a.append(fline)
# os.system("pause")
f.close()
#resTotal = input ("How many elements in a group: ")
resTotal = int(sys.argv[3])
group_num = len(a)/resTotal
res_var = np.zeros((resTotal,group_num+1))
count = np.zeros(resTotal)
for i in range(resTotal):
res_var[i][0] = i+1
for i in range(len(a)):
resNum = i%resTotal
res_var[resNum][count[resNum]+1] += a[i][1]
count[resNum] += 1
ouf=open(sys.argv[2],'w')
for i in range(resTotal):
for j in range(group_num):
print >> ouf, "%7.4f" % res_var[i][j], #py2
print >> ouf
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