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updates

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This commit is contained in:
Marat Valiev 2012-02-10 02:26:19 +00:00
parent c8e4bd7ea6
commit 2271cc05df
1 changed files with 14 additions and 2 deletions
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16
contrib/marat/nwchem-python/generic_residue.py
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@ -4,7 +4,7 @@ Created on Feb 5, 2012
@author: marat
'''
import sys
from GenericAtom import *
from generic_atom import *
class GenericResidue(object):
'''
@ -27,6 +27,18 @@ class GenericResidue(object):
def AddAtom(self,a):
self.atoms.append(a)
def delAtom(self,a):
self.atoms.remove(a)
def __str__(self):
output = ""
for a in self.atoms:
output = output + str(a) + "\n"
return output
def size(self):
return len(self.atoms)
if __name__ == '__main__':
aline1 = "ATOM 3 O2 IO3 1 -1.182 1.410 0.573 -0.80 O"
aline2 = "ATOM 1 I1 IO3 1 -1.555 -0.350 0.333 1.39 I"
@ -36,7 +48,7 @@ if __name__ == '__main__':
a = GenericAtom.fromPDBrecord(aline2)
print a
res0.AddAtom(a)
print res0.atoms[0]
print res0.size()
# b = ResAtom.fromPDBrecord(aline1)
# res0.AddAtom(a)