def ReadFromPdb(self, fname):
self._Residues = dict()
self._Atoms = dict()
with open(fname, "r") as file:
for line in file.readlines():
data_type = line[0:6].strip()
if data_type not in ['ATOM', 'HETATM']:
continue
atom = Atom()
atom.DataType = line[0:6].strip()
atom.Name = line[12:16].strip()
atom.AltLoc = line[16].strip()
atom.ResName = line[17:20].strip()
atom.ChainId = line[21].strip()
atom.ResSeq = int(line[22:26])
atom.ResCode = line[26].strip()
atom.Coordinate = np.array(list(map(float, [line[30:38], line[38:46], line[46:54]])))
atom.Occup = 0.0 # float(line[54:60])
atom.Tempfac = 0.0 # float(line[60:66])
atom.Element = atom.Name[0] # line[76:78].strip()
num = int(line[6:11])
if atom.ResSeq not in self._Residues:
self._Residues[atom.ResSeq] = dict()
self._Residues[atom.ResSeq][atom.Name] = atom
self._Atoms[num] = atom