Question

我写了一个代码，它读取多个配体文件和一个受体文件，并逐个计算受体和配体文件的XYZ坐标之间的距离。然后想分别为每个特定的配体文件写输出文件。但是我的代码只写了一个输出文件，并将所有配体文件的结果写在一个文件中。以下是我的代码：

  import re
  import math
  import glob
      class Atom:
         def __init__(self, resname='', resnum='', atomid=0, chainId='', 
  x=0.0, y=0.0, z=0.0, atomname = '',  element = ''):
    self.x=x
    self.y = y
    self.z = z
    self.resname = resname
    self.resnum = resnum
    self.atomid = atomid
    self.chainid = chainId
    self.atomname = atomname
    self.element = element
    self.resnum = resnum

def __init__(self, line):
    self.x = line[28: 38].strip()
    self.y = line[39: 46].strip()
    self.z = line[47: 56].strip()
    self.resname = line[17: 21].strip()
    self.resnum = line[22: 28].strip()
    self.atomid = line[7: 12].strip()
    self.chainid = line[22]
    self.atomname = line[13: 16].strip()
    self.element = line[77:78]

def caluDistence(proteinatom, ligandatoms, cutoff = 4.0):
   matchedAtom = []
   for atom in proteinatom:
    atomX = float(atom.x)
    atomY = float(atom.y)
    atomZ = float(atom.z)
    for hetatom in ligandatoms:
        hetatomX = float(hetatom.x)
        hetatomY = float(hetatom.y)
        hetatomZ = float(hetatom.z)
        d = math.sqrt((atomX - hetatomX)**2  + (atomY - hetatomY)**2  + 
 (atomZ - hetatomZ)**2 )
        #print (str(d))
        if d <= cutoff:
            if atom in matchedAtom :
                continue
            matchedAtom.append(atom)
return matchedAtom
return d

pdb = "receptor.pdb"
lig = "D:\\python\\workspace\\practise\\exhau15\\frag1\\out_ligand_*.pdbqt"
files=glob.glob(lig)
proteinatom=[]
for line in open(pdb, 'r').readlines():
   if line[0:6] == 'ATOM  ':
    atom = Atom(line)
    proteinatom.append(atom)
ligandatoms = []
for file in files:
    print("current file :" +file)
    with open(file) as f:
            for line in f:
                if line[0:6] == 'ATOM  ':
                    atom = Atom(line)
                    ligandatoms.append(atom)
matchedAtomList = caluDistence(proteinatom, ligandatoms)
outfile = "out2.pdb"
output = open(outfile, 'w')
for atom in matchedAtomList:
  output.write("current file name:    " + file + "     "  + atom.resname + "  
  "   + atom.resnum + "        " + atom.element + '\n' )

   output.flush()
   output.close()

在python中读写多个文件文件？

0 个答案: