argproc.py WIP constant t-matrix, mutual exclusivity checks
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Marek Nečada
parent
68d894ec96
commit
ccfb13a15c
128
qpms/argproc.py
128
qpms/argproc.py
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@ -6,6 +6,7 @@ import argparse
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import sys
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import warnings
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import ast
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from collections import namedtuple
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def flatten(S):
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if S == []:
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@ -175,6 +176,33 @@ def sint(string):
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else: raise exc
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return res
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def _resolve_exclusive_groups(namespace, poslabel, *groups):
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"""
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namespace: arguments namespace whose elements
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are dicts that possibly
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each element of groups shall be a sequence of strings,
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each of the strings should correspond
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if mutual exclusivity is respected, returns index
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of the "selected" group.
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"""
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selected = None
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example = None
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for i, group in enumerate(groups):
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for name in group:
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ledict = getattr(namespace, name, None)
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if ledict is not None: # TODO Maybe it shuld always be not none?
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res = ledict.get(poslabel, None)
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if res is not None:
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if selected is None:
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selected = i
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example = name
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elif selected != i:
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raise ArgumentProcessingError("Mutually exclusive parameters (%s and %s) specified for label %s." %
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(name, example, poslabel))
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if selected is None and poslabel is not None: # try default params
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return _resolve_exclusive_groups(namespace, None, *groups)
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return selected
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def material_spec(string):
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"""Tries to parse a string as a material specification, i.e. a
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real or complex number or one of the string in built-in Lorentz-Drude models.
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@ -193,14 +221,21 @@ def material_spec(string):
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raise argparse.ArgumentTypeError("Material specification must be a supported material name %s, or a number" % (str(lorentz_drude.keys()),)) from ve
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return lemat
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def string2hashable_complex_matrix(string):
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class hashable_complex_matrix(tuple):
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"""
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Converts string to a hashable equivalent of two-dimensional
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numpy.ndarray(..., dtype=complex) (which by itself is not hashable)
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"""
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matrix = np.ndarray(ast.literal_eval(string), dtype=complex)
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# TODO here could be some dimensionality checks etc.
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return tuple(tuple(row) for row in matrix)
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def __new__(self, matrix):
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if isinstance(matrix, str):
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matrix = ast.literal_eval(string)
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matrix = np.ndarray(matrix, dtype=complex, copy=False)
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return super().__new__(hashable_complex_matrix, (tuple(row) for row in matrix))
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# auxiliary structures for t-matrix generator specifications
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constant_tmatrix_spec = namedtuple("constant_tmatrix_spec", ("bspec", "matrix"))
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cyl_sph_dimensions = namedtuple("cyl_sph_dimensions", ("radius", "height", "lMax_extend"))
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tmgen_spec = namedtuple("tmgen_spec", ("bgspec", "fgspec", "dims"))
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def string2bspec(string):
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"""
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@ -273,10 +308,10 @@ class ArgParser:
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action=make_dict_action(argtype=string2basespec, postaction='store', first_is_key=True),
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help='Manual specification of VSWF set codes (format as a python list of integers); see docs on qpms_uvswfi_t for valid codes or simply use ++lMax instead. Overrides ++lMax and --lMax.')
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mpgrp.add_argmuent("-T", "--constant-tmatrix", nargs=1, default={},
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action=make_dict_action(argtype=string2hashable_complex_matrix, postaction='store', first_is_key=False),
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action=make_dict_action(argtype=hashable_complex_matrix, postaction='store', first_is_key=False),
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help='constant T-matrix (elements must correspond to --vswf-set)')
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mpgrp.add_argmuent("+T", "++constant-tmatrix", nargs=2, default={},
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action=make_dict_action(argtype=string2hashable_complex_matrix, postaction='store', first_is_key=True),
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action=make_dict_action(argtype=hashable_complex_matrix, postaction='store', first_is_key=True),
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help='constant T-matrix (elements must correspond to ++vswf-set)')
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atomic_arguments = {
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@ -355,14 +390,17 @@ class ArgParser:
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if tmgspec in self._tmg_register.keys():
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return self._tmg_register[tmgspec]
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else:
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from .cytmatrices import TMatrixGenerator
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bgspec, fgspec, (radius, height, lMax_extend) = tmgspec
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bg = self._add_emg(bgspec)
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fg = self._add_emg(fgspec)
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if height is None:
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tmgen = TMatrixGenerator.sphere(bg, fg, radius)
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from .cytmatrices import TMatrixGenerator, CTMatrix
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if isinstance(tmgspec, constant_tmatrix_spec):
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tmgen = TMatrixGenerator(CTMatrix(tmgspec.bspec, tmgspec.matrix))
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else:
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tmgen = TMatrixGenerator.cylinder(bg, fg, radius, height, lMax_extend=lMax_extend)
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bgspec, fgspec, (radius, height, lMax_extend) = tmgspec
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bg = self._add_emg(bgspec)
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fg = self._add_emg(fgspec)
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if height is None:
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tmgen = TMatrixGenerator.sphere(bg, fg, radius)
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else:
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tmgen = TMatrixGenerator.cylinder(bg, fg, radius, height, lMax_extend=lMax_extend)
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self._tmg_register[tmgspec] = tmgen
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return tmgen
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@ -446,7 +484,8 @@ class ArgParser:
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from .cymaterials import EpsMuGenerator, lorentz_drude
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from .cytmatrices import TMatrixGenerator
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self.foreground_emg = self._add_emg(a.material)
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self.tmgen = self._add_tmg((a.background, a.material, (a.radius, a.height, a.lMax_extend)))
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self.tmgen = self._add_tmg(tmgen_spec(a.background, a.material,
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cyl_sph_dimensions(a.radius, a.height, a.lMax_extend)))
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self.bspec = self._add_bspec(a.lMax)
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def _eval_single_omega(self): # feature: single_omega
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@ -525,34 +564,65 @@ class ArgParser:
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self.positions = {}
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pos13, pos23, pos33 = False, False, False # used to
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if len(a.position.keys()) == 0:
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warnings.warn("No particle position (-p or +p) specified, assuming single particle in the origin / single particle per unit cell!")
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warnings.warn("No particle position (-p or +p) specified, assuming single particle in the "
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"origin / single particle per unit cell!")
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a.position[None] = [(0.,0.,0.)]
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for poslabel in a.position.keys():
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# TODO HERE GOES THE CODE TRYING TO LOAD CONSTANT T-MATRIX
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_resolve_exclusive_groups(a, poslabel, ("lMax",), ("vswf_set",))
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try:
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lMax_or_bspec = ( a.vswf_set.get(poslabel, False)
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or a.lMax.get(poslabel, False)
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or a.vswf_set.get(None, False)
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or a.lMax[None] )
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radius = a.radius.get(poslabel, False) or a.radius[None]
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# Height is "inherited" only together with radius
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height = a.height.get(poslabel, None) if poslabel in a.radius.keys() else a.height.get(None, None)
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if hasattr(a, 'lMax_extend'):
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lMax_extend = a.lMax_extend.get(poslabel, False) or a.lMax_extend.get(None, False) or None
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else:
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lMax_extend = None
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material = a.material.get(poslabel, False) or a.material[None]
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bspec = self._add_bspec(lMax_or_bspec)
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self.bspecs[poslabel] = bspec
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except (TypeError, KeyError) as exc:
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if poslabel is None:
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raise ArgumentProcessingError("Unlabeled particles' positions (-p) specified, but some default particle properties are missing (--lMax, --radius, and --material have to be specified)") from exc
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raise ArgumentProcessingError("Unlabeled particles' positions (-p) specified, "
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"but neither --lMax nor --vswf-set is specified") from exc
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else:
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raise ArgumentProcessingError(("Incomplete specification of '%s'-labeled particles: you must"
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"provide at least ++lMax, ++radius, ++material arguments with the label, or the fallback arguments"
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"--lMax, --radius, --material.")%(str(poslabel),)) from exc
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tmspec = (a.background, material, (radius, height, lMax_extend))
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"provide either ++lMax or ++vswf-set argument with the label, "
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"or one of the fallback arguments --lMax or --vswf-set."
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)%(str(poslabel),)) from exc
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agi = _resolve_exclusive_groups(a, poslabel,
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("constant_tmatrix",),
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("radius", "height", "material", "lMax_extend"),
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)
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if agi == 0: # constant T-matrix
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tmspec = constant_tmatrix_spec(bspec,
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hashable_complex_matrix(a.constant_tmatrix.get(poslabel, None)
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or a.constant_tmatrix[None]))
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elif agi == 1: #
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try:
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radius = a.radius.get(poslabel, False) or a.radius[None]
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# Height is "inherited" only together with radius
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height = a.height.get(poslabel, None) if poslabel in a.radius.keys() else a.height.get(None, None)
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if hasattr(a, 'lMax_extend'):
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lMax_extend = a.lMax_extend.get(poslabel, False) or a.lMax_extend.get(None, False) or None
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else:
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lMax_extend = None
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material = a.material.get(poslabel, False) or a.material[None]
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except (TypeError, KeyError) as exc:
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if poslabel is None:
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raise ArgumentProcessingError("Unlabeled particles' positions (-p) specified, "
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"but some default particle properties are missing "
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"(either --lMax or --vswf-set, and --constant-tmatrix or "
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"--radius and --material have to be specified)") from exc
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else:
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raise ArgumentProcessingError(("Incomplete specification of '%s'-labeled particles: you must"
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"provide at least ++lMax (or ++vswf-set), "
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"++radius and ++material (or ++constant-tmatrix) arguments with the label, "
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"or the fallback arguments --lMax (or --vswf-sit), --radius, --material "
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"(or --constant-tmatrix)."
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)%(str(poslabel),)) from exc
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tmspec = tmgen_spec(a.background, material,
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cyl_sph_dimensions(radius, height, lMax_extend))
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else: raise AssertionErrorw
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self.tmspecs[poslabel] = tmspec
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self.tmgens[poslabel] = self._add_tmg(tmspec)
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self.bspecs[poslabel] = self._add_bspec(lMax_or_bspec)
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poslist_cured = []
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for pos in a.position[poslabel]:
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if len(pos) == 1:
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