Merge pull request #49 from summeraz/develop

Added water box
GOMC-WSU · Feb 23, 2015 · 1121e33 · 1121e33
2 parents 3e2e68e + 6394368
commit 1121e33
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diff --git a/mosdef_gomc/components/solvents/__init__.py b/mosdef_gomc/components/solvents/__init__.py
diff --git a/mosdef_gomc/components/solvents/water.py b/mosdef_gomc/components/solvents/water.py
@@ -0,0 +1,18 @@
+import numpy as np
+
+from mbuild.compound import Compound
+from mbuild.tools.tiled_compound import TiledCompound
+
+
+class Water(Compound):
+    """An SPC water box."""
+    def __init__(self):
+        super(Water, self).__init__()
+
+        self.append_from_file('spc216.pdb',
+                                relative_to_module=self.__module__)
+        self.periodicity = np.array([1.0, 1.0, 1.0])
+
+if __name__ == "__main__":
+    s = Water()
+    s.visualize(show_ports=True)