miniworld.utils.kinematics.get_dih

miniworld.utils.kinematics.get_dih(a, b, c, d)

calculate dihedral angles for all consecutive quadruples (a[i],b[i],c[i],d[i]) given Cartesian coordinates of four sets of atoms a,b,c,d

Parameters:

• a (pytorch tensors of shape [batch,nres,3]) – store Cartesian coordinates of four sets of atoms

• b (pytorch tensors of shape [batch,nres,3]) – store Cartesian coordinates of four sets of atoms

• c (pytorch tensors of shape [batch,nres,3]) – store Cartesian coordinates of four sets of atoms

• d (pytorch tensors of shape [batch,nres,3]) – store Cartesian coordinates of four sets of atoms

Returns:

dih – stores resulting dihedrals

Return type:

pytorch tensor of shape [batch,nres]