schrodinger.geometry module

schrodinger::geometry C++ wrappers

class schrodinger.geometry.MomentsOfInertia

schrodinger::geometry::MomentsOfInertia

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

axes

schrodinger::geometry::MomentsOfInertia.axes

moments

schrodinger::geometry::MomentsOfInertia.moments

next()

returns the next ‘this’ object

schrodinger.geometry.center_of_mass(st) → Eigen::Vector3d

center_of_mass(st, atoms) -> Eigen::Vector3d

schrodinger.geometry.centroid(coordinates) → Eigen::Vector3d

centroid(st) -> Eigen::Vector3d centroid(st, atoms) -> Eigen::Vector3d

schrodinger.geometry.principal_moments(coordinates, weights) → MomentsOfInertia

principal_moments(st) -> MomentsOfInertia principal_moments(st, atoms) -> MomentsOfInertia

schrodinger.geometry.weakref_proxy()

proxy(object[, callback]) – create a proxy object that weakly references ‘object’. ‘callback’, if given, is called with a reference to the proxy when ‘object’ is about to be finalized.

schrodinger.geometry.weighted_centroid(coordinates, weights) → Eigen::Vector3d