mstk.topology.Dihedral¶
- class mstk.topology.Dihedral(atom1, atom2, atom3, atom4)¶
A dihedral between four atoms.
- override_atom_types¶
When matching dihedral terms from FF, the type attributes of the four atoms will be overridden with these specified types. Each element can be a string or None. If None, the type attribute of the corresponding atom will be used, and not get overridden.
- Type:
list of str
Methods
__init__(atom1, atom2, atom3, atom4)equals(other)Check if two dihedrals represent the same connectivity.
evaluate([cell])Evaluate the value of this dihedral in unit of radian
Attributes
The two angles in this dihedral
The atoms forming this dihedral
The three bonds in this dihedral
Name of this dihedral
- equals(other)¶
Check if two dihedrals represent the same connectivity. Dihedrals with reversed sequence are considered as equal. E.g., i-j-k-l and l-k-j-i are the same.
- Parameters:
other (Dihedral) –
- Returns:
equal
- Return type:
bool
- property name: str¶
Name of this dihedral
- Returns:
name
- Return type:
str