diff --git a/.gitignore b/.gitignore index 568f8eb..36197b6 100644 --- a/.gitignore +++ b/.gitignore @@ -2,6 +2,7 @@ __pycache__/ *.py[cod] *$py.class +.DS_Store # C extensions *.so diff --git a/surface_coatings/monomers/mnbdac/terminal_groups/__init__.py b/surface_coatings/monomers/mnbdac/terminal_groups/__init__.py index ad93c0c..88a92ce 100644 --- 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 new file mode 100644 index 0000000..676a3ea --- /dev/null +++ b/surface_coatings/monomers/mnbdac/terminal_groups/aniline.mol2 @@ -0,0 +1,39 @@ +@MOLECULE +RES +14 14 1 0 1 +SMALL +NO_CHARGES +@CRYSIN + 10.8923 9.1115 6.7245 90.0000 90.0000 90.0000 1 1 +@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 +@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 +@SUBSTRUCTURE + 1 RES 1 RESIDUE 0 **** ROOT 0 \ No newline at end of file diff --git a/surface_coatings/monomers/mnbdac/terminal_groups/aniline.py b/surface_coatings/monomers/mnbdac/terminal_groups/aniline.py new file mode 100644 index 0000000..3875f3a --- /dev/null +++ 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[11]) + self.labels["terminal"] = self["Compound[0]"].labels.pop("port[1]")