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all static methods now

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This commit is contained in:
Marat Valiev 2012-02-08 02:39:51 +00:00
parent fd63f06ece
commit 494cb7bb2a
1 changed files with 36 additions and 31 deletions
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67
contrib/marat/nwchem-python/pdbrecord.py
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@ -39,32 +39,37 @@ class PDBRecord:
# 77 - 78 LString(2) element Element symbol, right-justified.
# 79 - 80 LString(2) charge Charge on the atom.
def __init__(self,line):
'''
Constructor
'''
self.buf=line
# def __init__(self,line):
# '''
# Constructor
# '''
# pass
def recordName(self):
return PDBRecord.genrecord(self.buf,self.irecord)
def atomName(self):
return PDBRecord.genrecord(self.buf,self.iname)
def resName(self):
return PDBRecord.genrecord(self.buf,self.iresname)
def elemName(self):
return PDBRecord.genrecord(self.buf,self.iel)
@staticmethod
def recordName(buf):
return PDBRecord.genrecord(buf,PDBRecord.irecord)
def resId(self):
return int(PDBRecord.genrecord(self.buf,self.iresid))
@staticmethod
def atomName(buf):
return PDBRecord.genrecord(buf,PDBRecord.iname)
def atomCoord(self):
return [float(PDBRecord.genrecord(self.buf,self.ix)),
float(PDBRecord.genrecord(self.buf,self.iy)),
float(PDBRecord.genrecord(self.buf,self.iz))]
@staticmethod
def resName(buf):
return PDBRecord.genrecord(buf,PDBRecord.iresname)
@staticmethod
def elemName(buf):
return PDBRecord.genrecord(buf,PDBRecord.iel)
@staticmethod
def resId(buf):
return int(PDBRecord.genrecord(buf,PDBRecord.iresid))
@staticmethod
def atomCoord(buf):
return [float(PDBRecord.genrecord(buf,PDBRecord.ix)),
float(PDBRecord.genrecord(buf,PDBRecord.iy)),
float(PDBRecord.genrecord(buf,PDBRecord.iz))]
def getDict(self):
@ -88,15 +93,15 @@ class PDBRecord:
if __name__ == '__main__':
aline1="ATOM 588 1HG GLU 18 -13.363 -4.163 -2.372 1.00 0.00 H"
pdb1 = PDBRecord(aline1)
print aline1
print pdb1.recordName()
print pdb1.atomName()
print pdb1.resName()
print pdb1.resId()
print pdb1.elemName()
print pdb1.atomCoord()
print pdb1.getDict()
print PDBRecord.recordName(aline1)
print PDBRecord.atomName(aline1)
print PDBRecord.resName(aline1)
print PDBRecord.resId(aline1)
print PDBRecord.elemName(aline1)
print PDBRecord.atomCoord(aline1)
# print pdb1.getDict()
# Example
# 1 2 3 4 5 6 7 8