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Particle-wise lMax override parsing 

Former-commit-id: 2eda49e0f8fa0252c633c0e285ddad2de43b945b
This commit is contained in:
Marek Nečada 2017-07-06 18:09:06 +03:00
parent 7f61ab3c2d
commit 2ba5df5ce5
1 changed files with 29 additions and 6 deletions
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35
misc/generaldisp.py
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@ -52,7 +52,7 @@ parser.add_argument('--bz_corner_factor', action='store', type=float, 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')
parser.add_argument('--lMax', action=make_action_sharedlist('lMax', 'particlespec'), nargs=+, 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)')
@ -84,7 +84,9 @@ chunklen = pargs.chunklen
#### Nanoparticle position and T-matrix path parsing ####
TMatrix_paths = dict()
lMax_overrides = dict()
default_TMatrix_path = None
default_lMax_override = 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)}
@ -113,15 +115,29 @@ for arg_type, arg_content in pargs.particlespec:
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:
if label in TMatrix_paths.keys():
warnings.warn('T-matrix path for particle \'%s\' already specified.'
'Overriding with the last value.' % label, SyntaxWarning)
TMatrix_paths[label] = arg_content[-1]
elif arg_type == 'lMax': # --lMax option
if len(arg_content) == 1: # --lMax default_lmax_override
if default_lMax_override is not None:
warnings.warn('Default lMax override value already specified. Overriding the last value.', SyntaxWarning)
default_lMax_override = int(arg_content[-1])
else:
for label in arg_content[:-1]:
if label in lMax_overrides.keys:
warnings.warn('lMax override for particle \'%s\' already specified.'
'overriding with the last value.' % label, SyntaxWarning)
lMax_overrides[label] = int(arg_content[-1])
else: assert False, 'unknown option type'
# Check the info from positions and TMatrix_paths
# Check the info from positions and TMatrix_paths and lMax_overrides
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 not set(lMax_overrides.keys()) <= set(positions.keys()):
raise ValueError("lMax override(s) for particle(s) labeled %s was given, but not their positions"
%str(set(lMax_overrides.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"
@ -144,14 +160,21 @@ for optype, arg_content in pargs.ops:
print(sys.stderr, "ops: ", ops) #DEBUG
#### Collect all the info about the particles / their T-matrices ####
#### 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(
(TMatrix_paths[label], tuple(ops[label])) for label in positions.keys()
(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), TMatrix_specs[(TMatrix_paths[label], tuple(ops[label]))]) for label in positions.keys()]
particles_specs = [(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()]
# -----------------finished basic CLI parsing (except for op arguments) ------------------
from qpms.timetrack import _time_b, _time_e