def rmsd(xref0):
# """Calculate optimal RMSD for AtomGroup *mobile* onto the coordinates *xref0* centered at the orgin.
#The coordinates are not changed. No mass weighting.
# 738 us
# xmobile0 = mobile.positions - mobile.center_of_mass()
xmobile0 = np.random.rand(146,3)*15
return CalcRMSDRotationalMatrix(xref0.T.astype(np.float64), xmobile0.T.astype(np.float64), 146, None, None)
def rmsd(mobile, xref0):
# """Calculate optimal RMSD for AtomGroup *mobile* onto the coordinates *xref0* centered at the orgin.
#The coordinates are not changed. No mass weighting.
# 738 us
xmobile0 = mobile
return CalcRMSDRotationalMatrix(xref0.T.astype(np.float64),
xmobile0.T.astype(np.float64),
mobile.shape[0], None, None)
def rmsd(mobile, xref0):
"""Calculate optimal RMSD for AtomGroup *mobile* onto the coordinates *xref0* centered at the orgin.
The coordinates are not changed. No mass weighting.
"""
# 738 us
xmobile0 = mobile.positions - mobile.center_of_mass()
return CalcRMSDRotationalMatrix(xref0.T.astype(np.float64),
xmobile0.T.astype(np.float64),
mobile.n_atoms, None, None)
def rmsd(xref0):
# """Calculate optimal RMSD for AtomGroup *mobile* onto the coordinates *xref0* centered at the orgin.
#The coordinates are not changed. No mass weighting.
# 738 us
from MDAnalysis.analysis.align import rotation_matrix
from MDAnalysis.core.qcprot import CalcRMSDRotationalMatrix
xmobile0 = np.random.rand(146, 3) * 15
return CalcRMSDRotationalMatrix(xref0.T.astype(np.float64),
xmobile0.T.astype(np.float64),
xmobile0.shape[0], None, None)