CDTK.Dynamics.Tools module

Collection of tools used in the Newton package

Note on the implementation:

positions, velocities, etc., are expected as N x 3 arrays

[ [x1, y1, z1],

[x2, y2, z2],

…

]

masses are expected as an N array

[ m1, m2, …. ]

CDTK.Dynamics.Tools.calcCM(positions, masses, **opts)

CDTK.Dynamics.Tools.energy_partition(pos, vel, masses)

CDTK.Dynamics.Tools.erot(pos, vel, masses)

CDTK.Dynamics.Tools.etrans(vel, masses, **opts)

CDTK.Dynamics.Tools.evib(pos, vel, masses, **opts)

CDTK.Dynamics.Tools.flatten_list(list)

Return flattened list

CDTK.Dynamics.Tools.inertiaTensor(q, m)

Return a 3x3 matrix with the inertia tensor corresponding to the configuration x and masses m

CDTK.Dynamics.Tools.internalcoords(x)

CDTK.Dynamics.Tools.jtot(pos, vel, masses)

CDTK.Dynamics.Tools.principalAxes(q, masses, **opts)

CDTK.Dynamics.Tools.pvib(pos, vel, masses, **opts)

CDTK.Dynamics.Tools.velautocor(v0, v)

CDTK.Dynamics.Tools.veltoCM(v, m)

CDTK.Dynamics.Tools.veltoprincipal(v, x, m)