diff --git a/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py b/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py index 8b9e6f7..ab7b154 100755 --- a/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py +++ b/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py @@ -61,10 +61,7 @@ def type_long(self) -> str: interaction (bond, angle, dihedral, improper), underscore separated. """ l = f"{self.type_id}" - l += f"_b{self.bonded_type}" - l += f"_a{self.bonded_type}" - l += f"_d{self.bonded_type}" - l += f"_i{self.bonded_type}" + l += f"_{self.bonded_type}" return l @property @@ -205,8 +202,8 @@ def __init__(self, types: list[str], k: str, eq: str, comment: str): def bytype_line(self) -> str: l = f"@{type(self).kind}:{self.typename}" l += f"{self._duplicate_count_str}" - l += f" @atom:*_b{self.ty1}_a*_d*_i*" - l += f" @atom:*_b{self.ty2}_a*_d*_i*\n" + l += f" @atom:*_{self.ty1}" + l += f" @atom:*_{self.ty2}\n" return l @property @@ -229,9 +226,9 @@ def __init__(self, types: list[str], k: str, eq: str, comment: str): def bytype_line(self) -> str: l = f"@{type(self).kind}:{self.typename}" l += f"{self._duplicate_count_str}" - l += f" @atom:*_b*_a{self.ty1}_d*_i*" - l += f" @atom:*_b*_a{self.ty2}_d*_i*" - l += f" @atom:*_b*_a{self.ty3}_d*_i*\n" + l += f" @atom:*_{self.ty1}" + l += f" @atom:*_{self.ty2}" + l += f" @atom:*_{self.ty3}\n" return l @property @@ -253,10 +250,10 @@ def __init__(self, types: list[str], v1, v2, v3, v4, comment: str): def bytype_line(self) -> str: l = f"@{type(self).kind}:{self.typename}" l += f"{self._duplicate_count_str}" - l += f" @atom:*_b*_a*_d{self.ty1}_i*" - l += f" @atom:*_b*_a*_d{self.ty2}_i*" - l += f" @atom:*_b*_a*_d{self.ty3}_i*" - l += f" @atom:*_b*_a*_d{self.ty4}_i*\n" + l += f" @atom:*_{self.ty1}" + l += f" @atom:*_{self.ty2}" + l += f" @atom:*_{self.ty3}" + l += f" @atom:*_{self.ty4}\n" return l @property @@ -285,10 +282,10 @@ def __init__(self, types: list[str], v1, v2, v3, v4, comment: str): @property def bytype_line(self) -> str: l = f"@{type(self).kind}:{self.typename}" - l += f" @atom:*_b*_a*_d*_i{self.ty1}" - l += f" @atom:*_b*_a*_d*_i{self.ty2}" - l += f" @atom:*_b*_a*_d*_i{self.ty3}" - l += f" @atom:*_b*_a*_d*_i{self.ty4}\n" + l += f" @atom:*_{self.ty1}" + l += f" @atom:*_{self.ty2}" + l += f" @atom:*_{self.ty3}" + l += f" @atom:*_{self.ty4}\n" return l @property