Test case for bond breakage with new strings as parameter

testsuite/python/bond_breakage.py

@@ -64,8 +64,10 @@ def tearDown(self):
  def test_00_interface(self):
  self.assertEqual(len(self.system.bond_breakage), 0)
 
- spec2 = BreakageSpec(breakage_length=1.2, action_type=1)
- spec4 = BreakageSpec(breakage_length=0.2, action_type=2)
+ spec2 = BreakageSpec(
+ breakage_length=1.2,
+ action_type="revert_center_bond")
+ spec4 = BreakageSpec(breakage_length=0.2, action_type="revert_vs_bond")
  self.system.bond_breakage[2] = spec2
  self.system.bond_breakage[4] = spec4
  self.assertEqual(self.system.bond_breakage[2], spec2)
@@ -91,7 +93,7 @@ def test_ignore(self):
 
  # Particles closer than cutoff
  system.bond_breakage[self.h1._bond_id] = BreakageSpec(
- breakage_length=2, action_type=1)
+ breakage_length=2, action_type="revert_center_bond")
 
  self.p1.bonds = ((self.h1, self.p2))
  system.integrator.run(1)
@@ -103,7 +105,7 @@ def test_ignore(self):
 
  # Different bond type
  system.bond_breakage[self.h1._bond_id] = BreakageSpec(
- breakage_length=0.2, action_type=1)
+ breakage_length=0.2, action_type="revert_center_bond")
  self.p1.bonds = [(self.h2, self.p2)]
  self.p2.bonds = [(self.h2, self.p1)]
  system.integrator.run(1)
@@ -115,7 +117,7 @@ def test_delete_bond(self):
 
  # Particles closer than cutoff
  system.bond_breakage[self.h1._bond_id] = BreakageSpec(
- breakage_length=0, action_type=1)
+ breakage_length=0, action_type="revert_center_bond")
 
  self.p1.bonds = [(self.h1, self.p2)]
  system.integrator.run(1)
@@ -130,7 +132,7 @@ def test_revert_bind_at_point_of_collision(self):
 
  # Particles closer than cutoff
  system.bond_breakage[self.h1._bond_id] = BreakageSpec(
- breakage_length=0.5, action_type=2)
+ breakage_length=0.5, action_type="revert_vs_bond")
 
  self.p1.bonds = [(self.h2, self.p2)]
  self.p1v.bonds = [(self.h1, self.p2v)]
@@ -167,6 +169,17 @@ def setUpClass(cls):
  cls.system.time_step = 0.01
  cls.system.cell_system.skin = 0.4
 
+ def count_bonds(self, pairs):
+ bonds_count = 0
+ for pair in pairs:
+ for bond in self.system.part.by_id(pair[0]).bonds:
+ if bond[1] == pair[1]:
+ bonds_count += 1
+ for bond in self.system.part.by_id(pair[1]).bonds:
+ if bond[1] == pair[0]:
+ bonds_count += 1
+ return bonds_count
+
  def setUp(self):
 
  box_vol = self.system.box_l[0]**3.
@@ -213,7 +226,7 @@ def test_center_bonds(self):
 
  self.system.collision_detection.set_params(mode="off")
  self.system.bond_breakage[harm._bond_id] = BreakageSpec(
- breakage_length=crit, action_type=1)
+ breakage_length=crit, action_type="revert_center_bond")
  self.system.integrator.run(1)
 
  bonds_dist = 0
@@ -225,17 +238,7 @@ def test_center_bonds(self):
  if dist <= crit:
  bonds_dist += 1
 
- bonds_count = 0
- for pair in pairs:
- num_bonds = len(self.system.part.by_id(pair[0]).bonds)
- for i in range(num_bonds):
- if self.system.part.by_id(pair[0]).bonds[i][1] == pair[1]:
- bonds_count += 1
- num_bonds = len(self.system.part.by_id(pair[1]).bonds)
- for i in range(num_bonds):
- if self.system.part.by_id(pair[1]).bonds[i][1] == pair[0]:
- bonds_count += 1
-
+ bonds_count = self.count_bonds(pairs)
  np.testing.assert_equal(bonds_dist, bonds_count)
 
  @utx.skipIfMissingFeatures("VIRTUAL_SITES_RELATIVE")
@@ -256,7 +259,7 @@ def test_vs_bonds(self):
 
  self.system.collision_detection.set_params(mode="off")
  self.system.bond_breakage[harm._bond_id] = BreakageSpec(
- breakage_length=crit_vs, action_type=2)
+ breakage_length=crit_vs, action_type="revert_vs_bond")
  self.system.integrator.run(1)
 
  bonds_dist = 0
@@ -277,16 +280,7 @@ def test_vs_bonds(self):
  if dist > 0.0:
  bonds_dist += 1
 
- bonds_count = 0
- for pair in pairs:
- num_bonds = len(self.system.part.by_id(pair[0]).bonds)
- for i in range(num_bonds):
- if self.system.part.by_id(pair[0]).bonds[i][1] == pair[1]:
- bonds_count += 1
- num_bonds = len(self.system.part.by_id(pair[1]).bonds)
- for i in range(num_bonds):
- if self.system.part.by_id(pair[1]).bonds[i][1] == pair[0]:
- bonds_count += 1
+ bonds_count = self.count_bonds(pairs)
 
  np.testing.assert_equal(bonds_dist, bonds_count)