src/budeff/__init__.py
def get_interaction_energy(ampal_objs, ff=None, assign_ff=True):
    """Calculates the interaction energy between AMPAL objects.

    Parameters
    ----------
    ampal_objs: [AMPAL Object]
        A list of any AMPAL objects with `get_atoms` methods.
    ff: BuffForceField, optional
        The force field to be used for scoring. If no force field is
        provided then the most current version of the BUDE force field
        will be used.
    assign_ff: bool, optional
        If true, then force field assignment on the AMPAL object will be
        will be updated.

    Returns
    -------
    BUFF_score: BUFFScore
        A BUFFScore object with information about each of the interactions and
        the atoms involved.
    """
    if ff is None:
        ff = FORCE_FIELDS['bude_2016v1']
    if assign_ff:
        for ampal_obj in ampal_objs:
            assign_force_field(ampal_obj, ff)
    interactions = find_inter_ampal(ampal_objs, ff.distance_cutoff)
    buff_score = score_interactions(interactions, ff)
    return buff_score
def get_interaction_energy(ampal_objs, ff=None, assign_ff=True):
    """Calculates the interaction energy between AMPAL objects.

    Parameters
    ----------
    ampal_objs: [AMPAL Object]
        A list of any AMPAL objects with `get_atoms` methods.
    ff: BuffForceField, optional
        The force field to be used for scoring. If no force field is
        provided then the most current version of the BUDE force field
        will be used.
    assign_ff: bool, optional
        If true, then force field assignment on the AMPAL object will be
        will be updated.

    Returns
    -------
    BUFF_score: BUFFScore
        A BUFFScore object with information about each of the interactions and
        the atoms involved.
    """
    if ff is None:
        ff = FORCE_FIELDS['bude_2016v1']
    if assign_ff:
        for ampal_obj in ampal_objs:
            assign_force_field(ampal_obj, ff)
    interactions = find_inter_ampal(ampal_objs, ff.distance_cutoff)
    buff_score = score_interactions(interactions, ff)
    return buff_score
def get_interaction_energy ( ampal_objs , ff = None , assign_ff = True ) : if ff is None : ff = FORCE_FIELDS [ 'bude_2016v1' ] if assign_ff : for ampal_obj in ampal_objs : assign_force_field ( ampal_obj , ff ) interactions = find_inter_ampal ( ampal_objs , ff . distance_cutoff ) buff_score = score_interactions ( interactions , ff ) return buff_score
Calculates the interaction energy between AMPAL objects.

    Parameters
    ----------
    ampal_objs: [AMPAL Object]
        A list of any AMPAL objects with `get_atoms` methods.
    ff: BuffForceField, optional
        The force field to be used for scoring. If no force field is
        provided then the most current version of the BUDE force field
        will be used.
    assign_ff: bool, optional
        If true, then force field assignment on the AMPAL object will be
        will be updated.

    Returns
    -------
    BUFF_score: BUFFScore
        A BUFFScore object with information about each of the interactions and
        the atoms involved.
Calculates the interaction energy between AMPAL objects .