def calculate_results(self):
ref_crds = []
crds = []
for ref_residue, residue in zip(self.ref_soup.residues(), self.soup.residues()):
if residue.type not in data.solvent_res_types:
if residue.has_atom('CA'):
ref_crds.append(ref_residue.atom('CA').pos.copy())
crds.append(residue.atom('CA').pos.copy())
center = v3.get_center(crds)
crds = [c - center for c in crds]
ref_center = v3.get_center(ref_crds)
ref_crds = [c - ref_center for c in ref_crds]
rmsd_val, transform_ref_to_this = rmsd.calc_rmsd_rot(ref_crds, crds)
ref_crds = [v3.transform(transform_ref_to_this, c) for c in ref_crds]
return [v3.distance(crd, ref_crd) for crd, ref_crd in zip(crds, ref_crds)]
def calculate_results(self):
ref_crds = []
crds = []
for ref_residue, residue in zip(self.ref_soup.residues(),
self.soup.residues()):
if residue.type not in data.solvent_res_types:
if residue.has_atom('CA'):
ref_crds.append(ref_residue.atom('CA').pos.copy())
crds.append(residue.atom('CA').pos.copy())
center = v3.get_center(crds)
crds = [c - center for c in crds]
ref_center = v3.get_center(ref_crds)
ref_crds = [c - ref_center for c in ref_crds]
rmsd_val, transform_ref_to_this = rmsd.calc_rmsd_rot(ref_crds, crds)
ref_crds = [v3.transform(transform_ref_to_this, c) for c in ref_crds]
return [
v3.distance(crd, ref_crd) for crd, ref_crd in zip(crds, ref_crds)
]
def transform(self, matrix): """ Transforms the pos vector by a v3.transform matrix. """ new_pos = v3.transform(matrix, self.pos) v3.set_vector(self.pos, new_pos)
def transform(self, matrix): new_pos = v3.transform(matrix, self.pos) v3.set_vector(self.pos, new_pos)
def transform(self, matrix):
new_pos = v3.transform(matrix, self.pos)
v3.set_vector(self.pos, new_pos)
