Skip to content

Mode 'calpha' in Normal Modes gene does not work #9

@jaimergp

Description

@jaimergp

Using this mode in the tests result in error at prody/dynamics/sampling.py:

def sampleModes(modes, atoms=None, n_confs=1000, rmsd=1.0):

        if not isinstance(modes, (Mode, NMA, ModeSet)):
            raise TypeError('modes must be a NMA or ModeSet instance, '
                            'not {0}'.format(type(modes)))
        if not modes.is3d():
            raise ValueError('modes must be from a 3-dimensional model')
        n_confs = int(n_confs)
        n_atoms = modes.numAtoms()
        initial = None
        if atoms is not None:
            if not isinstance(atoms, (Atomic)):
                raise TypeError('{0} is not correct type for atoms'
                                .format(type(atoms)))
            if atoms.numAtoms() != n_atoms:
>               raise ValueError('number of atoms do not match')

The relevant code on our end was written long ago by somebody who is not working here anymore, so we can expect some rough edges.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions