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avoiding conflicts

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1 parent e2ba190 commit 03430e1bd97950406dd64f78dd4069b5d3c4b2c1 @zizzo zizzo committed Feb 15, 2012
Showing with 18 additions and 2 deletions.
  1. +14 −0 chemlab/core/molecule.py
  2. +4 −2 tests/test_core.py
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14 chemlab/core/molecule.py
@@ -26,6 +26,8 @@ def __init__(self,atoms,bonds):
self.det_angles()
+ self.det_dihedrals()
+
def guess_bonds(self, threshold=0.1):
@@ -81,6 +83,18 @@ def det_angles(self):
+ def det_dihedrals(self):
+
+ self.dihedrals=[]
+ bonds=self.bonds[:]
+
+ while bonds:
+ bond1 = bonds.pop(0)
+
+ for bond in bonds:
+
+
+
class Atom:
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6 tests/test_core.py
@@ -44,7 +44,8 @@ def test_angles(self):
"""Test if the angles are created"""
print self.mol.angles
-
+ def test_dihedrals(self):
+ pass
class EtaneTest(unittest.TestCase):
@@ -53,4 +54,5 @@ def setUp(self):
def test_angles(self):
"""Test if the angles are created"""
- print [(angle[0].id,angle[1].id,angle[2].id) for angle in self.mol.angles]
+ print [(angle[0].id,angle[1].id,angle[2].id)
+ for angle in self.mol.angles]

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