Working on scripts_common

Former-commit-id: 830060579114debef9874748618e0dcf3f14882c

qpms/scripts_common.py

@@ -1,4 +1,13 @@
-import argparse
+#import argparse # Do I need it when calling just parser methods?
+import warnings
+
+__TODOs__ = '''
+    - Implement a more user-friendly way to define the lattice base vectors and positions of the particles.
+      cf. https://stackoverflow.com/questions/2371436/evaluating-a-mathematical-expression-in-a-string/2371789
+    - low priority: allow to perform some more custom operations on T-Matrix, using some kind of parsing from the previous point
+    - Autodetect symmetries
+
+'''
 
 def make_action_sharedlist(opname, listname):
     class opAction(argparse.Action):
@@ -10,7 +19,7 @@ def make_action_sharedlist(opname, listname):
 
 
 def add_argparse_k_output_options(parser):
-    parser.add_argument('--kdensity', '--k_density', action='store', type=int, default=33, help='Number of k-points per x-axis segment FIXME DESCRIPTION')
+    parser.add_argument('--kdensity', '--k_density', action='store', type=int, nargs='+', default=33, help='Number of k-points per x-axis segment FIXME DESCRIPTION')
     parser.add_argument('--bz_coverage', action='store', type=float, default=1., help='Brillouin zone coverage in relative length (default 1 for whole 1. BZ)')
     parser.add_argument('--bz_edge_width', action='store', type=float, default=0., help='Width of the more densely covered belt along the 1. BZ edge in relative lengths')
     parser.add_argument('--bz_edge_factor', action='store', type=float, default=8., help='Relative density of the belt along the 1. BZ edge w.r.t. k_density (default==8)')
@@ -52,43 +61,32 @@ def add_argparse_common_options(parser):
     parser.add_argument('--frequency_multiplier', action='store', type=float, default=1., help='Multiplies the frequencies in the TMatrix file by a given factor.')
 
 
-__TODOs__ = '''
-BIG TODO: Use more efficient way to calculate the interaction sums: perhaps some customized Ewald-type summation?
-
-Small TODOs:
-    - Implement a more user-friendly way to define the lattice base vectors and positions of the particles.
-      cf. https://stackoverflow.com/questions/2371436/evaluating-a-mathematical-expression-in-a-string/2371789
-    - low priority: allow to perform some more custom operations on T-Matrix, using some kind of parsing from the previous point
-    - Autodetect symmetries
 
+def arg_preprocess_particles(parser, d=None, return_tuple=False):
     ''' 
-import argparse, re, random, string
-import subprocess
-from scipy.constants import hbar, e as eV, pi, c
-import warnings
+    Nanoparticle position and T-matrix path parsing 
 
-parser = argparse.ArgumentParser()
-pargs=parser.parse_args()
-print(pargs)
+    returns a dictionary d with keys 'particle_specs' and 'TMatrix_specs'
 
-exit(0) ###
+    parser: ArgumentParser on which add_argparse_unitcell_definitions() and whose
+    parse_args() has been called.
 
-maxlayer=pargs.maxlayer
-#DEL hexside=pargs.hexside
-eVfreq = pargs.eVfreq
-freq = eVfreq*eV/hbar
-verbose=pargs.verbose
+    d['TMatrix_specs'] is a list of specs where a spec is a tuple of
+    (lMax_override, TMatrix_path, ops).
     
-#DEL TMatrix_file = pargs.TMatrix
+    lMax_override: int or None
+    TMatrix_path: string
+    ops: iterable with operations on the T-Matrix to be processed with perform_ops()
 
-epsilon_b = pargs.background_permittivity #2.3104
-gaussianSigma = pargs.gaussian if pargs.gaussian else None # hexside * 222 / 7
-interpfreqfactor = pargs.frequency_multiplier
-scp_dest = pargs.scp_to if pargs.scp_to else None
-kdensity = pargs.kdensity
-chunklen = pargs.chunklen
+    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']
 
-#### Nanoparticle position and T-matrix path parsing ####
+
+    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.
+    '''
     TMatrix_paths = dict()
     lMax_overrides = dict()
     default_TMatrix_path = None
@@ -182,6 +180,46 @@ particles_specs = [(label, positions(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()
+    d['particle_specs'] = particle_specs
+    d['TMatrix_specs'] = TMatrix_specs
+    if return_tuple:
+        return (particles_specs, TMatrix_specs)
+    else:
+        return d
+
+'''
+import argparse, re, random, string
+import subprocess
+from scipy.constants import hbar, e as eV, pi, c
+import warnings
+
+parser = argparse.ArgumentParser()
+pargs=parser.parse_args()
+print(pargs)
+
+exit(0) ###
+
+maxlayer=pargs.maxlayer
+#DEL hexside=pargs.hexside
+eVfreq = pargs.eVfreq
+freq = eVfreq*eV/hbar
+verbose=pargs.verbose
+
+#DEL TMatrix_file = pargs.TMatrix
+
+epsilon_b = pargs.background_permittivity #2.3104
+gaussianSigma = pargs.gaussian if pargs.gaussian else None # hexside * 222 / 7
+interpfreqfactor = pargs.frequency_multiplier
+scp_dest = pargs.scp_to if pargs.scp_to else None
+kdensity = pargs.kdensity
+chunklen = pargs.chunklen
+
 # -----------------finished basic CLI parsing (except for op arguments) ------------------
 from qpms.timetrack import _time_b, _time_e
 btime=_time_b(verbose)
@@ -344,3 +382,4 @@ for chunki in range(chunkn):
 
 _time_e(btime, verbose)
 #print(time.strftime("%H.%M:%S",time.gmtime(time.time()-begtime)))
+'''