diff --git a/qpms/argproc.py b/qpms/argproc.py index b06e9b7..4492870 100644 --- a/qpms/argproc.py +++ b/qpms/argproc.py @@ -5,6 +5,7 @@ Common snippets for argument processing in command line scripts. import argparse import sys import warnings +import ast def flatten(S): if S == []: @@ -192,6 +193,13 @@ def material_spec(string): raise argparse.ArgumentTypeError("Material specification must be a supported material name %s, or a number" % (str(lorentz_drude.keys()),)) from ve return lemat +def string2bspec(string): + """ + Converts string representation of list to BaseSpec. + """ + from .cybspec import BaseSpec + return BaseSpec(ast.literal_eval(string)) + class ArgParser: ''' Common argument parsing engine for QPMS python CLI scripts. ''' @@ -248,6 +256,13 @@ class ArgParser: mpgrp.add_argument("+H", "++height", nargs=2, action=make_dict_action(argtype=float, postaction='store', first_is_key=True,), help='particle radius (cylinder; labeled)') + # Alternatively, add a constant T-matrix + mpgrp.add_argmuent("-w", "--vswf-set", nargs=1, default={}, + action=make_dict_action(argtype=string2basespec, postaction='store', first_is_key=False), + 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.') + mpgrp.add_argmuent("+w", "++vswf-set", nargs=2, default={}, + action=make_dict_action(argtype=string2basespec, postaction='store', first_is_key=True), + 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.') atomic_arguments = { 'rectlattice2d_periods': lambda ap: ap.add_argument("-p", "--period", type=float, nargs='+', required=True, help='square/rectangular lattice periods', metavar=('px','[py]')), @@ -337,6 +352,14 @@ class ArgParser: return tmgen def _add_bspec(self, key): + """ + Transforms a given key into a BaseSpec and registers + the BaseSpec with the key. + Always returns a BaseSpec (unless an exception occurs). + If an equivalent instance of BaseSpec is registered, returns that one + (therefore, all equivalent BaseSpecs in the register values should + be the same instance). + """ if key in self._bspec_register.keys(): return self._bspec_register[key] else: @@ -345,7 +368,9 @@ class ArgParser: bspec = key elif isinstance(key, int): bspec = self._add_bspec(BaseSpec(lMax=key)) - else: raise TypeError("Can't register this as a BaseSpec") + #else: raise TypeError("Can't register this as a BaseSpec") + else: + bspec = self._add_bspec(BaseSpec(key)) self._bspec_register[key] = bspec return bspec @@ -488,8 +513,12 @@ class ArgParser: warnings.warn("No particle position (-p or +p) specified, assuming single particle in the origin / single particle per unit cell!") a.position[None] = [(0.,0.,0.)] for poslabel in a.position.keys(): + # TODO HERE GOES THE CODE TRYING TO LOAD CONSTANT T-MATRIX try: - lMax = a.lMax.get(poslabel, False) or a.lMax[None] + lMax_or_bspec = ( a.vswf_set.get(poslabel, False) + or a.lMax.get(poslabel, False) + or a.vswf_set.get(None, False) + or a.lMax[None] ) radius = a.radius.get(poslabel, False) or a.radius[None] # Height is "inherited" only together with radius height = a.height.get(poslabel, None) if poslabel in a.radius.keys() else a.height.get(None, None) @@ -508,7 +537,7 @@ class ArgParser: tmspec = (a.background, material, (radius, height, lMax_extend)) self.tmspecs[poslabel] = tmspec self.tmgens[poslabel] = self._add_tmg(tmspec) - self.bspecs[poslabel] = self._add_bspec(lMax) + self.bspecs[poslabel] = self._add_bspec(lMax_or_bspec) poslist_cured = [] for pos in a.position[poslabel]: if len(pos) == 1: diff --git a/qpms/qpms_cdefs.pxd b/qpms/qpms_cdefs.pxd index 64121be..8fd3f60 100644 --- a/qpms/qpms_cdefs.pxd +++ b/qpms/qpms_cdefs.pxd @@ -195,6 +195,8 @@ cdef extern from "indexing.h": qpms_errno_t qpms_uvswfi2tmn(qpms_uvswfi_t u, qpms_vswf_type_t* t, qpms_m_t* m, qpms_l_t* n) nogil qpms_m_t qpms_uvswfi2m(qpms_uvswfi_t u) nogil qpms_y_t qpms_lMax2nelem_sc(qpms_l_t lmax) nogil + void qpms_y2mn_p(qpms_y_t y, qpms_m_t *m, qpms_l_t *n) + qpms_l_t qpms_nelem2lMax(qpms_y_t nelem) # maybe more if needed # Point generators from lattices.h