randomize the initial position of the guest before Monte Carlo docking

learningmatter-mit · Nov 3, 2020 · 540da57 · 540da57
1 parent a10748c
commit 540da57
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diff --git a/VOID/dockers/mcdocker.py b/VOID/dockers/mcdocker.py
@@ -32,3 +32,11 @@ def dock(self, attempts):
 
     def copy(self):
         return self.__class__(**self.__dict__.copy())
+
+    def on_start(self, cpx):
+        v = np.random.rand(1, 3)
+        lattice = cpx.host.lattice.matrix
+        translation = (v @ lattice).reshape(-1)
+
+        cpx.guest_transform.translate(translation)
+        return cpx
diff --git a/VOID/dockers/tests/test_mcdocker.py b/VOID/dockers/tests/test_mcdocker.py
@@ -17,7 +17,7 @@ def setUp(self):
         self.fitness = MinDistanceFitness(threshold=1.5)
 
         self.num_steps = 100
-        self.temperature = 0
+        self.temperature = 0.1
 
         self.mcdocker = MonteCarloDocker(
             self.host, self.guest,