diff --git a/qpms/scripts_common.py b/qpms/scripts_common.py index d2fecd7..c7da2f9 100644 --- a/qpms/scripts_common.py +++ b/qpms/scripts_common.py @@ -2,6 +2,16 @@ import warnings import argparse #import sys # for debugging purpose, TODO remove in production import os # because of path +from .types import TMatrixOp, TMatrixSpec, ParticleSpec, LatticeSpec +import collections + +''' # REMOVE IN PRODUCTION +ParticleSpec = collections.namedtuple('ParticleSpec', ['label', 'position', 'tmatrix_spec']) +TMatrixOp = collections.namedtuple('TMatrixOp', + ['optype', 'content']) +TMatrixSpec = collections.namedtuple('TMatrixSpec', + ['lMax_override', 'tmatrix_path', 'ops']) +''' __TODOs__ = ''' - Checking validity of T-matrix ops (the arguments of --tr, --sym or similar) according to what is implemented @@ -64,32 +74,14 @@ def add_argparse_common_options(parser): parser.add_argument('--verbose', '-v', action='count', help='Be verbose (about computation times, mostly)') parser.add_argument('--frequency_multiplier', action='store', type=float, default=1., help='Multiplies the frequencies in the TMatrix file by a given factor.') - - def arg_preprocess_particles(pargs, d=None, return_tuple=False): ''' Nanoparticle position and T-matrix path parsing - returns a dictionary d with keys 'particle_specs' and 'TMatrix_specs' - parser: ArgumentParser on which add_argparse_unitcell_definitions() and whose parse_args() has been called. - d['TMatrix_specs'] is a list of specs where a spec is a tuple of - (lMax_override, TMatrix_path, ops). - - lMax_override: int or None - TMatrix_path: string - ops: iterable with operations on the T-Matrix to be processed with perform_ops() - - d['particle_specs'] is an iterable of tuples (label, (xpos, ypos), TMatrix_spec_index) - TMatrix_spec_index is an index of the corresponding element of d['TMatrix_specs'] - - - If a dictionary d is provided, the result is written into it; if d is None (default), - a new dictionary is created. - If return_tuple is true, then a tuple (particle_specs, TMatrix_specs) is returned - instead of the dictionary d. + returns a list of ParticleSpec objects ''' TMatrix_paths = dict() lMax_overrides = dict() @@ -164,40 +156,29 @@ def arg_preprocess_particles(pargs, d=None, return_tuple=False): # if, no label given, apply to all, otherwise on the specifield particles for label in (positions.keys() if len(arg_content) == 1 else arg_content[:-1]): try: - ops[label].append((optype, arg_content[-1])) + ops[label].append(TMatrixOp(optype, arg_content[-1])) except KeyError as e: e.args += 'Specified operation on undefined particle labeled \'%s\'' % label raise #### Collect all the info about the particles / their T-matrices into one list #### - # Enumerate and assign all the _different_ T-matrices (without any intelligent group-theory checking, though) - TMatrix_specs = dict((spec, number) - for (number, spec) in enumerate(set( - (lMax_overrides[label] if label in lMax_overrides.keys() else None, + # get rid of the non-unique T-matrix specs (so there is only one instance living + # of each different TMatrixSpec, possibly with multiple references to it + TMatrix_specs = dict((spec, spec) + for spec in (TMatrixSpec( + lMax_overrides[label] if label in lMax_overrides.keys() else None, TMatrix_paths[label], tuple(ops[label])) - for label in positions.keys() - ))) - # particles_specs contains (label, (xpos, ypos), tmspec_index per element) - particles_specs = [(label, positions[label], + for label in positions.keys()) + ) + # particles_specs contains (label, (xpos, ypos), tmspec per element) + particles_specs = [ParticleSpec(label, positions[label], TMatrix_specs[(lMax_overrides[label] if label in lMax_overrides.keys() else None, TMatrix_paths[label], tuple(ops[label]))] ) for label in positions.keys()] - # This converts the TMatrix_specs dict to a list of its ex-keys in the ex-value order - TMatrix_specs = dict((v,k) for (k,v) in TMatrix_specs.items()) # invert dict - TMatrix_specs = [TMatrix_specs[i] for i in range(len(TMatrix_specs))] # convert to list - - if d is None: - d = dict() - # TODO what if I used classes instead? - d['particle_specs'] = particles_specs - d['TMatrix_specs'] = TMatrix_specs - if return_tuple: - return (particles_specs, TMatrix_specs) - else: - return d + return particles_specs ''' import argparse, re, random, string diff --git a/qpms/types.py b/qpms/types.py new file mode 100644 index 0000000..151aaf2 --- /dev/null +++ b/qpms/types.py @@ -0,0 +1,63 @@ +""" +Here shall be defined some types that are needed across the individual +modules of the qpms package and they do not belong logically to a single +module. +""" + +import collections + +''' +The namedtuples below might become classes or other objects in later versions. +''' + +TMatrixOp = collections.namedtuple('TMatrixOp', + ['optype', 'content']) + +TMatrixSpec = collections.namedtuple('TMatrixSpec', + ['lMax_override', 'tmatrix_path', 'ops']) +TMatrixSpec.__doc__ = """\ +Specification of a to-be-created TMatrix object. + +lMax_override: int or None. If int and lower than the cutoff degree of the +T-Matrix file located at tmatrix_path, lMax_override shall be used instead. + +tmatrix_path: str. Location of the .TMatrix file to be loaded. + +ops: sequence of TMatrixOp instances. The operations to be performed on +top of the loaded .TMatrix files. +""" + +ParticleSpec = collections.namedtuple('ParticleSpec', ['label', 'position', 'tmatrix_spec']) +ParticleSpec.__doc___ = """\ +Specification of an individual scatterer, or a component scatterer +of a lattice unit cell. + +label: immutable (usually a string or None). Unique label of a unit cell +component (and the corresponding sublattice). + +position: tuple of floats (or similar, such as numpy array). + +tmatrix_spec: TMatrixSpec or TMatrix instance. +""" + +LatticeSpec = collections.namedtuple('LatticeSpec', ['basis', 'particle_specs', 'subset']) +LatticeSpec.__doc__ = """\ +Specification of a lattice, finite or infinite. + +basis: tuple of basic vectors (tuples of floats or similar) (or similar, +such as 2d numpy array), preferably of reduced basis. + +particle_specs: sequence of ParticleSpecs + +subset: For infinite lattices, None. For finite lattices, dictionary whose +keys are the sublattice labels from particle_specs and values are sequences +of (integer) coordinate tuples indicating which scatterers are to be included +to the finite sublattice. +""" + + +class TMatrix(object): + pass + + +