From 540da57e0f4ad193a98bdf910edb34d736a33f5a Mon Sep 17 00:00:00 2001 From: Daniel Schwalbe-Koda Date: Tue, 3 Nov 2020 14:35:59 -0500 Subject: [PATCH] randomize the initial position of the guest before Monte Carlo docking --- VOID/dockers/mcdocker.py | 8 ++++++++ VOID/dockers/tests/test_mcdocker.py | 2 +- 2 files changed, 9 insertions(+), 1 deletion(-) diff --git a/VOID/dockers/mcdocker.py b/VOID/dockers/mcdocker.py index c817829..120de30 100644 --- 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 index 3499c9a..f621f71 100644 --- 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,