Only show couplings where the coupling in the opposite direction exists in another calculation.
"""
import os
import sys
from magres.format import BadVersion
from magres.atoms import MagresAtoms
from magres.utils import load_all_magres
cwd = "."
if len(sys.argv)>1:
cwd = str(sys.argv[1])
magres_atoms = load_all_magres(cwd)
find_s = str(sys.argv[2])
if len(sys.argv) >= 4:
find_i = int(sys.argv[3])
else:
find_i = None
tensors = ['efg', 'efg_local', 'efg_nonlocal']
lines = []
def get_numeric(s):
return "".join([c for c in s if ord("0") <= ord(c) <= ord("9")])
if atoms_filter_str:
atoms_filter = parse_atom_list(atoms_filter_str)
else:
atoms_filter = lambda x: True
tensors = ['ms']
lines = []
print "# Number\tAtom\tIso\tAniso\tAsym\tPath"
if os.path.isfile(a.source_dir):
magres_atoms = [MagresAtoms.load_magres(a.source_dir)]
else:
magres_atoms = load_all_magres(a.source_dir)
isos = {}
for iso_ in a.iso:
num = re.findall('([0-9]+)', iso_)[0]
sym = re.findall('([A-Za-z]+)', iso_)[0]
isos[sym] = int(num)
for i, atoms in enumerate(magres_atoms):
num = get_numeric(atoms.magres_file.path)
for s, iso in isos.items():
for atom in atoms.species(s):
atom.isotope = iso
Only show couplings where the coupling in the opposite direction exists in another calculation.
"""
import os
import sys
from magres.format import BadVersion
from magres.atoms import MagresAtoms
from magres.utils import load_all_magres
cwd = "."
if len(sys.argv)>1:
cwd = str(sys.argv[1])
magres_atoms = load_all_magres(cwd)
find_s1 = str(sys.argv[2])
find_i1 = int(sys.argv[3])
if len(sys.argv) >= 5:
find_s2 = str(sys.argv[4])
else:
find_s2 = None
if len(sys.argv) >= 6:
find_i2 = int(sys.argv[5])
else:
find_i2 = None
all_Js = {}
tensors = [
'efg',
] # 'efg_local', 'efg_nonlocal']
lines = []
if a.numbers:
print("# Number\tAtom\tCq\tEta\tPath")
else:
print("# Atom\tCq\tEta\tPath")
if os.path.isfile(a.source):
magres_atoms = [MagresAtoms.load_magres(a.source)]
else:
magres_atoms = load_all_magres(a.source)
for i, atoms in enumerate(magres_atoms):
num = get_numeric(atoms.magres_file.path)
if num:
idx = num
else:
idx = [i]
for atom in atoms:
if atoms_filter(atom) and \
hasattr(atom, 'efg'):
lines.append(
(idx, atoms.magres_file.path, str(atom),
omega = 3A(2|m| + 1)/hbar
for all available transitions m->m+1
"""
import sys
import math
from magres.atoms import MagresAtoms
from magres.utils import load_all_magres
import magres.units as units
s = sys.argv[1]
atomss = []
for f in sys.argv[2:]:
atomss += load_all_magres(f)
def frange(a, b, x):
while a < b:
yield a
a += x
for atoms in atomss:
print atoms.magres_file.path
vals = []
first = True
for atom in atoms:
if atom.species == s:
omega = 3A(2|m| + 1)/hbar
for all available transitions m->m+1
"""
import sys
import math
from magres.atoms import MagresAtoms
from magres.utils import load_all_magres
import magres.units as units
s = sys.argv[1]
atomss = []
for f in sys.argv[2:]:
atomss += load_all_magres(f)
def frange(a, b, x):
while a < b:
yield a
a += x
for atoms in atomss:
print atoms.magres_file.path
vals = []
first = True
for atom in atoms:
if atom.species == s:
