schrodinger.geometry module

schrodinger::geometry C++ wrappers

class schrodinger.geometry.MomentsOfInertia

schrodinger::geometry::MomentsOfInertia

__init__(*args, **kwargs)

axes

moments

class schrodinger.geometry.PairPath

schrodinger::geometry::PairPath

__init__(*args, **kwargs)

a

b

schrodinger.geometry.cealign(arrayA, arrayB, windowSize, gapMax) → std::vector< schrodinger::geometry::PairPath,std::allocator< schrodinger::geometry::PairPath > >

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

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

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

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

schrodinger.geometry.centroid(st, atoms) → Eigen::Vector3d

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

schrodinger.geometry.principal_moments(st) → MomentsOfInertia

schrodinger.geometry.principal_moments(st, atoms) → MomentsOfInertia

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