From 8c40580efd579920b3f7bdb6ef6f2c47cc82aaaf Mon Sep 17 00:00:00 2001
From: Adrian Kummerlaender
Date: Sun, 28 Mar 2021 14:43:08 +0200
Subject: Add examples for benzene together with argon / neon

---
 examples/benzene_argon.py | 36 ++++++++++++++++++++++++++++++++++++
 examples/benzene_neon.py  | 36 ++++++++++++++++++++++++++++++++++++
 2 files changed, 72 insertions(+)
 create mode 100644 examples/benzene_argon.py
 create mode 100644 examples/benzene_neon.py

diff --git a/examples/benzene_argon.py b/examples/benzene_argon.py
new file mode 100644
index 0000000..b5cee00
--- /dev/null
+++ b/examples/benzene_argon.py
@@ -0,0 +1,36 @@
+from interacticle import MoleculeCollection, LennardJones, Coulomb, Simulation
+
+import interacticle.visualizer
+from interacticle.visual import WireBox, MolecularLinks
+
+from library import Benzene, Argon
+
+setup = MoleculeCollection()
+
+setup.potential(LennardJones(12.011, 0.3550, 0.070))
+setup.potential(LennardJones( 1.008, 0.2420, 0.030))
+setup.potential(LennardJones(39.948, 0.3395, 0.971))
+
+setup.potential(Coulomb(12.011, -0.115))
+setup.potential(Coulomb( 1.008,  0.115))
+
+for y in range(6):
+    for z in range(6):
+        setup.add(Benzene, (4.4,0.2+0.8*y,0.2+0.8*z))
+
+for x in range(10):
+    for y in range(12):
+        for z in range(12):
+            setup.add(Argon, (0.2+0.4*x,0.2+0.4*y,0.2+0.4*z))
+
+setup.domain_size = 5
+setup.tau = 0.0005
+setup.cutoff = 0.3395*2.5
+setup.target_temperature = 300
+
+setup.max_coulomb = 1000
+setup.max_lennard_jones = 1000
+
+simulation = Simulation(setup, opengl = True)
+
+interacticle.visualizer.simulate(setup, simulation, [ WireBox(setup.domain_size), MolecularLinks(simulation) ], 100)
diff --git a/examples/benzene_neon.py b/examples/benzene_neon.py
new file mode 100644
index 0000000..cad2af2
--- /dev/null
+++ b/examples/benzene_neon.py
@@ -0,0 +1,36 @@
+from interacticle import MoleculeCollection, LennardJones, Coulomb, Simulation
+
+import interacticle.visualizer
+from interacticle.visual import WireBox, MolecularLinks
+
+from library import Benzene, Neon
+
+setup = MoleculeCollection()
+
+setup.potential(LennardJones(12.011, 0.3550, 0.070))
+setup.potential(LennardJones( 1.008, 0.2420, 0.030))
+setup.potential(LennardJones(20.180, 0.2801, 0.282))
+
+setup.potential(Coulomb(12.011, -0.115))
+setup.potential(Coulomb( 1.008,  0.115))
+
+for y in range(6):
+    for z in range(6):
+        setup.add(Benzene, (4.4,0.2+0.8*y,0.2+0.8*z))
+
+for x in range(10):
+    for y in range(12):
+        for z in range(12):
+            setup.add(Neon, (0.2+0.4*x,0.2+0.4*y,0.2+0.4*z))
+
+setup.domain_size = 5
+setup.tau = 0.0005
+setup.cutoff = 0.242*2.5
+setup.target_temperature = 300
+
+setup.max_coulomb = 2000
+setup.max_lennard_jones = 2000
+
+simulation = Simulation(setup, opengl = True)
+
+interacticle.visualizer.simulate(setup, simulation, [ WireBox(setup.domain_size), MolecularLinks(simulation) ], 100)
-- 
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