generaldisp.py preliminary argument parsing
Former-commit-id: d1e92f32a6ef6dbe7ba8b7cf90c53ad45b3cd42d
This commit is contained in:
Marek Nečada
parent
71d1c6f6b1
commit
7f61ab3c2d
|
|
@ -1,8 +1,22 @@
|
|||
#!/usr/bin/env python3
|
||||
'''
|
||||
Bulk SVD mode computation for compact scatterer 2D lattices
|
||||
'''
|
||||
|
||||
__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
|
||||
|
||||
'''
|
||||
import argparse, re, random, string
|
||||
import subprocess
|
||||
from scipy.constants import hbar, e as eV, pi, c
|
||||
import warnings
|
||||
|
||||
def make_action_sharedlist(opname, listname):
|
||||
class opAction(argparse.Action):
|
||||
|
|
@ -14,48 +28,52 @@ def make_action_sharedlist(opname, listname):
|
|||
|
||||
parser = argparse.ArgumentParser()
|
||||
#TODO? použít type=argparse.FileType('r') ?
|
||||
parser.add_argument('--TMatrix', action='store', required=True, help='Path to TMatrix file')
|
||||
#TODO create some user-friendlier way to define lattice vectors, cf. https://stackoverflow.com/questions/2371436/evaluating-a-mathematical-expression-in-a-string/2371789
|
||||
parser.add_argument('--lattice_base', nargs=4, action='store', type=float, required=True, help='Lattice basis vectors x1, y1, x2, y2')
|
||||
parser.add_argument('--particle', '-p', nargs='+', action=make_action_sharedlist('particle', 'particlespec'), help='Particle label, coordinates x,y, and (optionally) path to the T-Matrix.')
|
||||
parser.add_argument('--TMatrix', '-t', nargs='+', action=make_action_sharedlist('TMatrix_path', 'particlespec'), help='Path to TMatrix file')
|
||||
#parser.add_argument('--griddir', action='store', required=True, help='Path to the directory with precalculated translation operators')
|
||||
parser.add_argument('--output_prefix', action='store', required=True, help='Prefix to the npz output (will be appended frequency, hexside and chunkno)')
|
||||
#sizepar = parser.add_mutually_exclusive_group(required=True)
|
||||
parser.add_argument('--hexside', action='store', type=float, required=True, help='Lattice hexagon size length')
|
||||
#DEL parser.add_argument('--hexside', action='store', type=float, required=True, help='Lattice hexagon size length')
|
||||
parser.add_argument('--plot_TMatrix', action='store_true', help='Visualise TMatrix on the first page of the output')
|
||||
#parser.add_argument('--SVD_output', action='store', help='Path to output singular value decomposition result')
|
||||
parser.add_argument('--maxlayer', action='store', type=int, default=100, help='How far to sum the lattice points to obtain the dispersion')
|
||||
parser.add_argument('--scp_to', action='store', metavar='N', type=str, help='SCP the output files to a given destination')
|
||||
parser.add_argument('--background_permittivity', action='store', type=float, default=1., help='Background medium relative permittivity (default 1)')
|
||||
parser.add_argument('--eVfreq', action='store', required=True, type=float, help='Frequency in eV')
|
||||
parser.add_argument('--kdensity', action='store', type=int, default=33, help='Number of k-points per x-axis segment')
|
||||
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('--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)')
|
||||
parser.add_argument('--bz_edge_twoside', action='store_true', help='Compute also the parts of the densely covered edge belt outside the 1. BZ')
|
||||
parser.add_argument('--bz_corner_width', action='store', type=float, default=0., help='Size of the more densely covered subcell along the 1. BZ corners in relative lengths')
|
||||
parser.add_argument('--bz_corner_factor', action='store', type=float, default=16., help='Relative density of the subcell along the 1. BZ corner w.r.t. k_density (default==16)')
|
||||
parser.add_argument('--bz_corner_twoside', action='store_true', help='Compute also the parts of the densely covered subcell outside the 1. BZ')
|
||||
|
||||
parser.add_argument('--chunklen', action='store', type=int, default=1000, help='Number of k-points per output file (default 1000)')
|
||||
parser.add_argument('--lMax', action='store', type=int, help='Override lMax from the TMatrix file')
|
||||
#TODO some more sophisticated x axis definitions
|
||||
parser.add_argument('--gaussian', action='store', type=float, metavar='σ', help='Use a gaussian envelope for weighting the interaction matrix contributions (depending on the distance), measured in unit cell lengths (?) FIxME).')
|
||||
parser.add_argument('--verbose', '-v', action='count', help='Be verbose (about computation times, mostly)')
|
||||
popgrp=parser.add_argument_group(title='Operations')
|
||||
popgrp.add_argument('--tr', dest='ops', action=make_action_sharedlist('tr', 'ops'), default=list()) # the default value for dest can be set once
|
||||
popgrp.add_argument('--tr0', dest='ops', action=make_action_sharedlist('tr0', 'ops'))
|
||||
popgrp.add_argument('--tr1', dest='ops', action=make_action_sharedlist('tr1', 'ops'))
|
||||
popgrp.add_argument('--sym', dest='ops', action=make_action_sharedlist('sym', 'ops'))
|
||||
popgrp.add_argument('--sym0', dest='ops', action=make_action_sharedlist('sym0', 'ops'))
|
||||
popgrp.add_argument('--sym1', dest='ops', action=make_action_sharedlist('sym1', 'ops'))
|
||||
popgrp.add_argument('--tr', dest='ops', nargs='+', action=make_action_sharedlist('tr', 'ops'), default=list()) # the default value for dest can be set once
|
||||
popgrp.add_argument('--sym', dest='ops', nargs='+', action=make_action_sharedlist('sym', 'ops'))
|
||||
#popgrp.add_argument('--mult', dest='ops', nargs=3, metavar=('INCSPEC', 'SCATSPEC', 'MULTIPLIER'), action=make_action_sharedlist('mult', 'ops'))
|
||||
#popgrp.add_argument('--mult0', dest='ops', nargs=3, metavar=('INCSPEC', 'SCATSPEC', 'MULTIPLIER'), action=make_action_sharedlist('mult0', 'ops'))
|
||||
#popgrp.add_argument('--mult1', dest='ops', nargs=3, metavar=('INCSPEC', 'SCATSPEC', 'MULTIPLIER'), action=make_action_sharedlist('mult1', 'ops'))
|
||||
popgrp.add_argument('--multl', dest='ops', nargs=3, metavar=('INCL[,INCL,...]', 'SCATL[,SCATL,...]', 'MULTIPLIER'), action=make_action_sharedlist('multl', 'ops'))
|
||||
popgrp.add_argument('--multl0', dest='ops', nargs=3, metavar=('INCL[,INCL,...]', 'SCATL[,SCATL,...]', 'MULTIPLIER'), action=make_action_sharedlist('multl0', 'ops'))
|
||||
popgrp.add_argument('--multl1', dest='ops', nargs=3, metavar=('INCL[,INCL,...]', 'SCATL[,SCATL,...]', 'MULTIPLIER'), action=make_action_sharedlist('multl1', 'ops'))
|
||||
#popgrp.add_argument('--multl', dest='ops', nargs=3, metavar=('INCL[,INCL,...]', 'SCATL[,SCATL,...]', 'MULTIPLIER'), action=make_action_sharedlist('multl', 'ops'))
|
||||
parser.add_argument('--frequency_multiplier', action='store', type=float, default=1., help='Multiplies the frequencies in the TMatrix file by a given factor.')
|
||||
# TODO enable more flexible per-sublattice specification
|
||||
pargs=parser.parse_args()
|
||||
print(pargs)
|
||||
|
||||
exit(0) ###
|
||||
|
||||
maxlayer=pargs.maxlayer
|
||||
hexside=pargs.hexside
|
||||
#DEL hexside=pargs.hexside
|
||||
eVfreq = pargs.eVfreq
|
||||
freq = eVfreq*eV/hbar
|
||||
verbose=pargs.verbose
|
||||
|
||||
TMatrix_file = pargs.TMatrix
|
||||
#DEL TMatrix_file = pargs.TMatrix
|
||||
|
||||
epsilon_b = pargs.background_permittivity #2.3104
|
||||
gaussianSigma = pargs.gaussian if pargs.gaussian else None # hexside * 222 / 7
|
||||
|
|
@ -64,16 +82,76 @@ scp_dest = pargs.scp_to if pargs.scp_to else None
|
|||
kdensity = pargs.kdensity
|
||||
chunklen = pargs.chunklen
|
||||
|
||||
ops = list()
|
||||
opre = re.compile('(tr|sym|copy|multl|mult)(\d*)')
|
||||
for oparg in pargs.ops:
|
||||
opm = opre.match(oparg[0])
|
||||
if opm:
|
||||
ops.append(((opm.group(2),) if opm.group(2) else (0,1), opm.group(1), oparg[1]))
|
||||
#### Nanoparticle position and T-matrix path parsing ####
|
||||
TMatrix_paths = dict()
|
||||
default_TMatrix_path = None
|
||||
if not any((arg_type == 'particle') in (arg_type, arg_content) for in pargs.particlespec):
|
||||
# no particles positions given: suppose only one per unit cell, in the cell origin
|
||||
positions = {None: (0.0)}
|
||||
else:
|
||||
raise # should not happen
|
||||
print(ops)
|
||||
positions = dict()
|
||||
for arg_type, arg_content in pargs.particlespec:
|
||||
if arg_type == 'particle' # --particle option
|
||||
if 3 <= len(arg_content) <= 4:
|
||||
try:
|
||||
positions[arg_content[0]] = (float(arg_content[1]), float(arg_content[2]))
|
||||
except ValueError as e:
|
||||
e.args += ("second and third argument of --particle must be valid floats, given: ", arg_content)
|
||||
raise
|
||||
if len(arg_content == 4):
|
||||
if arg_content[0] in TMatrix_paths:
|
||||
warnings.warn('T-matrix path for particle \'%s\' already specified.'
|
||||
'Overriding with the last value.' % arg_content[0], SyntaxWarning)
|
||||
TMatrix_paths[arg_content[0]] = arg_content[3]
|
||||
|
||||
else:
|
||||
raise ValueError("--particle expects 3 or 4 arguments, %d given: " % len(arg_content), arg_content)
|
||||
elif arg_type == 'TMatrix_path': # --TMatrix option
|
||||
if len(arg_content) == 1: # --TMatrix default_path
|
||||
if default_TMatrix_path is not None:
|
||||
warnings.warn('Default T-matrix path already specified. Overriding with the last value.', SyntaxWarning)
|
||||
default_TMatrix_path = arg_content[0]
|
||||
elif len(arg_content) > 1: # --TMatrix label [label2 [...]] path
|
||||
for label in arg_content[:-1]:
|
||||
if label in TMatrix_paths:
|
||||
warnings.warn('T-matrix path for particle \'%s\' already specified.'
|
||||
'Overriding with the last value.' % label, SyntaxWarning)
|
||||
TMatrix_paths[label] = arg_content[-1]
|
||||
else: assert False, 'unknown option type'
|
||||
# Check the info from positions and TMatrix_paths
|
||||
if not set(TMatrix_paths.keys()) <= set(positions.keys()):
|
||||
raise ValueError("T-Matrix path(s) for particle(s) labeled %s was given, but not their positions"
|
||||
% str(set(TMatrix_paths.keys()) - set(positions.keys())))
|
||||
if (set(TMatrix_paths.keys()) != set(positions.keys())) and default_TMatrix_path is None:
|
||||
raise ValueError("Position(s) of particles(s) labeled %s was given without their T-matrix"
|
||||
" and no default T-matrix was specified"
|
||||
% str(set(positions.keys()) - set(TMatrix_paths_keys())))
|
||||
for path in TMatrix_paths.values():
|
||||
if not os.path.exists(path):
|
||||
raise ValueError("Cannot access T-matrix file %s. Does it exist?" % path)
|
||||
|
||||
# Assign (pre-parse) the T-matrix operations to individual particles
|
||||
ops = dict()
|
||||
for label in positions.keys(): ops[label] = list()
|
||||
for optype, arg_content in pargs.ops:
|
||||
# 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]))
|
||||
except KeyError as e:
|
||||
e.args += 'Specified operation on undefined particle labeled \'%s\'' % label
|
||||
raise
|
||||
|
||||
print(sys.stderr, "ops: ", ops) #DEBUG
|
||||
|
||||
#### Collect all the info about the particles / their T-matrices ####
|
||||
# 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(
|
||||
(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), TMatrix_specs[(TMatrix_paths[label], tuple(ops[label]))]) for label in positions.keys()]
|
||||
|
||||
# -----------------finished basic CLI parsing (except for op arguments) ------------------
|
||||
from qpms.timetrack import _time_b, _time_e
|
||||
|
|
|
|||
Loading…
Reference in New Issue