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"""Classes for handling representation of the system during modeling.
"""
def _starting_model_report(seg):
if seg.starting_model:
if hasattr(seg.starting_model, '_id'):
return " (from starting model %s)" % seg.starting_model._id
else:
return " (from starting model)"
else:
return ""
class Segment:
"""Base class for part of a :class:`Representation`.
See :class:`AtomicSegment`, :class:`ResidueSegment`,
:class:`MultiResidueSegment`, and :class:`FeatureSegment`.
"""
def _get_report(self):
"""Return a textual description of the object, used by
:meth:`ihm.System.report`"""
return str(self)
class AtomicSegment(Segment):
"""Part of the system modeled atomistically, stored in
a :class:`Representation`.
:param asym_unit: The asymmetric unit (or part of one) that
this segment represents.
:type asym_unit: :class:`~ihm.AsymUnit` or :class:`~ihm.AsymUnitRange`
:param bool rigid: Whether internal coordinates of the segment were
fixed during modeling.
:param starting_model: initial coordinates used for the segment
(or None).
:type starting_model: :class:`~ihm.startmodel.StartingModel`
:param str description: Additional text describing this segment.
"""
primitive = 'atomistic'
count = None
granularity = 'by-atom'
def _get_report(self):
asym = self.asym_unit
return ("%s %d-%d as %s atoms%s"
% (asym.details, asym.seq_id_range[0], asym.seq_id_range[1],
"rigid" if self.rigid else "flexible",
_starting_model_report(self)))
def __init__(self, asym_unit, rigid, starting_model=None,
description=None):
self.asym_unit = asym_unit
self.starting_model, self.rigid = starting_model, rigid
self.description = description
class ResidueSegment(Segment):
"""Part of the system modeled as a set of residues, stored in
a :class:`Representation`.
:param asym_unit: The asymmetric unit (or part of one) that
this segment represents.
:type asym_unit: :class:`~ihm.AsymUnit` or :class:`~ihm.AsymUnitRange`
:param bool rigid: Whether internal coordinates of the segment were
fixed during modeling.
:param str primitive: The type of object used to represent this segment
(sphere/gaussian/other).
:param starting_model: initial coordinates used for the segment
(or None).
:type starting_model: :class:`~ihm.startmodel.StartingModel`
:param str description: Additional text describing this segment.
"""
count = None
granularity = 'by-residue'
def _get_report(self):
asym = self.asym_unit
return ("%s %d-%d as %s residues%s"
% (asym.details, asym.seq_id_range[0], asym.seq_id_range[1],
"rigid" if self.rigid else "flexible",
_starting_model_report(self)))
def __init__(self, asym_unit, rigid, primitive, starting_model=None,
description=None):
self.asym_unit = asym_unit
self.primitive = primitive
self.starting_model, self.rigid = starting_model, rigid
self.description = description
class MultiResidueSegment(Segment):
"""Part of the system modeled as a single object representing a
range of residues, stored in a :class:`Representation`.
:param asym_unit: The asymmetric unit (or part of one) that
this segment represents.
:type asym_unit: :class:`~ihm.AsymUnit` or :class:`~ihm.AsymUnitRange`
:param bool rigid: Whether internal coordinates of the segment were
fixed during modeling.
:param str primitive: The type of object used to represent this segment
(sphere/gaussian/other).
:param starting_model: initial coordinates used for the segment
(or None).
:type starting_model: :class:`~ihm.startmodel.StartingModel`
:param str description: Additional text describing this segment.
"""
count = None
granularity = 'multi-residue'
def __init__(self, asym_unit, rigid, primitive, starting_model=None,
description=None):
self.asym_unit = asym_unit
self.primitive = primitive
self.starting_model, self.rigid = starting_model, rigid
self.description = description
class FeatureSegment(Segment):
"""Part of the system modeled as a number of geometric features,
stored in a :class:`Representation`.
:param asym_unit: The asymmetric unit (or part of one) that
this segment represents.
:type asym_unit: :class:`~ihm.AsymUnit` or :class:`~ihm.AsymUnitRange`
:param bool rigid: Whether internal coordinates of the segment were
fixed during modeling.
:param str primitive: The type of object used to represent this segment
(sphere/gaussian/other).
:param int count: The number of objects used to represent this segment.
:param starting_model: initial coordinates used for the segment
(or None).
:type starting_model: :class:`~ihm.startmodel.StartingModel`
:param str description: Additional text describing this segment.
"""
granularity = 'by-feature'
def _get_report(self):
asym = self.asym_unit
return ("%s %d-%d as %d %s feature%s (%s)%s"
% (asym.details, asym.seq_id_range[0], asym.seq_id_range[1],
self.count, "rigid" if self.rigid else "flexible",
"" if self.count == 1 else "s", self.primitive,
_starting_model_report(self)))
def __init__(self, asym_unit, rigid, primitive, count, starting_model=None,
description=None):
self.asym_unit = asym_unit
self.primitive, self.count = primitive, count
self.starting_model, self.rigid = starting_model, rigid
self.description = description
class Representation(list):
"""Part of the system modeled as a set of geometric objects, such as
spheres or atoms. This is implemented as a simple list of
:class:`Segment` objects.
:param sequence elements: Initial set of segments.
:param str name: A short descriptive name.
:param str details: A longer description of the representation.
Typically a Representation is assigned to a
:class:`~ihm.model.Model`. See also
:attr:`ihm.System.orphan_representations`.
Multiple representations of the same system are possible (multi-scale).
"""
# For backwards compatibility with earlier versions of this class which
# didn't specify name/details
name = details = None
# todo: use set rather than list?
def __init__(self, elements=(), name=None, details=None):
super().__init__(elements)
self.name, self.details = name, details
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