add aniline terminal group

daico007 · Oct 11, 2023 · 571fc5d · 571fc5d
1 parent 1d66074
commit 571fc5d
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diff --git a/surface_coatings/monomers/mnbdac/terminal_groups/__init__.py b/surface_coatings/monomers/mnbdac/terminal_groups/__init__.py
@@ -6,3 +6,4 @@
 from .methyl import Methyl
 from .toluene import Toluene
 from .trifluoromethyl import Trifluoromethyl
+from .aniline import Aniline
diff --git a/surface_coatings/monomers/mnbdac/terminal_groups/aniline.mol2 b/surface_coatings/monomers/mnbdac/terminal_groups/aniline.mol2
@@ -0,0 +1,39 @@
+@<TRIPOS>MOLECULE
+RES
+14 14 1 0 1
+SMALL
+NO_CHARGES
+@<TRIPOS>CRYSIN
+   10.8923     9.1115     6.7245    90.0000    90.0000    90.0000 1 1
+@<TRIPOS>ATOM
+       1 N            2.3241    -0.1626    -0.0120 N             1 RES
+       2 C            0.8976    -0.0628    -0.0046 C             1 RES
+       3 C            0.1177    -1.1233     0.4813 C             1 RES
+       4 C           -1.2775    -1.0242     0.4879 C             1 RES
+       5 C           -1.8996     0.1329     0.0098 C             1 RES
+       6 C           -1.1273     1.1924    -0.4755 C             1 RES
+       7 C            0.2681     1.0963    -0.4833 C             1 RES
+       8 H            2.8017    -1.0213     0.3422 H             1 RES
+       9 H            2.9130     0.6214    -0.3717 H             1 RES
+      10 H            0.5901    -2.0236     0.8537 H             1 RES
+      11 H           -1.8761    -1.8440     0.8634 H             1 RES
+      12 H           -2.9793     0.2085     0.0153 H             1 RES
+      13 H           -1.6098     2.0879    -0.8454 H             1 RES
+      14 H            0.8574     1.9224    -0.8612 H             1 RES
+@<TRIPOS>BOND
+       1        1        2 1
+       2        1        8 1
+       3        1        9 1
+       4        2        3 1
+       5        2        7 1
+       6        3        4 1
+       7        3       10 1
+       8        4        5 1
+       9        4       11 1
+      10        5        6 1
+      11        5       12 1
+      12        6        7 1
+      13        6       13 1
+      14        7       14 1
+@<TRIPOS>SUBSTRUCTURE
+       1 RES             1 RESIDUE    0 **** ROOT      0
diff --git a/surface_coatings/monomers/mnbdac/terminal_groups/aniline.py b/surface_coatings/monomers/mnbdac/terminal_groups/aniline.py
@@ -0,0 +1,19 @@
+"""Toluene terminal group class."""
+import mbuild as mb
+
+
+class Aniline(mb.Compound):
+    """Aniline terminal group class."""
+
+    def __init__(self):
+        super().__init__()
+        mb.load(
+            "aniline.mol2",
+            compound=self,
+            backend="gmso",
+            relative_to_module=self.__module__,
+            infer_hierarchy=False,
+        )
+
+        self.remove(self[12])
+        self.labels["terminal"] = self["Compound[0]"].labels.pop("port[1]")