"""
Validator type.
- type: option.
- int: (min, max)
- float: (min, max, digit)
- list_int: (shape, var)
- list_float: (shape, var ,digit)
- math: (shape, var)
- site: (use var?)
- bond: (use var?)
- site_bond: (use var?)
- vector_site_bond: (use var?)
- orbital_site_bond: (use var?)
"""
import numpy as np
from qtdraw.util.util import str_to_sympy, to_latex
DISPLAY_DIGIT = 5
# ==================================================
[docs]
def check_symbol(expr):
"""
Check symbol.
Args:
expr (sympy or ndarray)
Returns:
- (bool) -- if expr contains symbol, return True otherwise False.
"""
if isinstance(expr, np.ndarray):
return any(check_symbol(e) for e in expr.flat)
return bool(expr.free_symbols)
# ==================================================
[docs]
def convert_to_bond(bond, use_var=False):
"""
Convert to bond from str.
Args:
bond (str): bond.
use_var (bool, optional): use [x,y,z] for site/bond ?
Returns:
- (ndarray) -- bond vector.
- (ndarray) -- bond center.
Note:
- bond string is "[tail];[head]/[vector]@[center]/[start]:[vector]".
"""
var = ["x", "y", "z"] if use_var else [""]
try:
if ";" in bond:
t, h = bond.split(";")
t = str_to_sympy(t, check_var=var, check_shape=(3,))
h = str_to_sympy(h, check_var=var, check_shape=(3,))
v = h - t
c = (t + h) / 2
elif "@" in bond:
v, c = bond.split("@")
v = str_to_sympy(v, check_var=var, check_shape=(3,))
c = str_to_sympy(c, check_var=var, check_shape=(3,))
elif ":" in bond:
s, v = bond.split(":")
s = str_to_sympy(s, check_var=var, check_shape=(3,))
v = str_to_sympy(v, check_var=var, check_shape=(3,))
c = s + v / 2
else:
raise Exception(f"invalid separator in {bond}.")
return v, c
except Exception:
return None, None
# ==================================================
[docs]
def validator_int(text, **opt):
"""
Validator for int.
Args:
text (str): int string.
opt (dict, optional): option, "min/max". (default: "*","*")
Returns:
- (str) -- formatted string if it is valid, otherwise None.
"""
try:
s = int(text)
except ValueError:
return None
r_min = opt.get("min", "*")
r_max = opt.get("max", "*")
if (r_min != "*" and s < int(r_min)) or (r_max != "*" and s > int(r_max)):
return None
return str(s)
# ==================================================
[docs]
def validator_float(text, **opt):
"""
Validator for float.
Args:
text (str): float string.
opt (dict, optional): option, "min/max/digit". (default: "*","*",5)
Returns:
- (str) -- formatted string if it is valid, otherwise None.
"""
try:
s = float(text)
except ValueError:
return None
r_min = opt.get("min", "*")
r_max = opt.get("max", "*")
digit = opt.get("digit", DISPLAY_DIGIT)
if (r_min != "*" and s < float(r_min)) or (r_max != "*" and s > float(r_max)):
return None
return f"{np.round(s, digit):.{digit}f}"
# ==================================================
[docs]
def validator_list_float(text, **opt):
"""
Validator for list float.
Args:
text (str): string with list.
opt (dict, optional): option, "digit/shape/var". (default: 5,None,[""])
e.g., 15, (), (n,), (n,m), ..., ["x", "y", ...].
Returns:
- (str) -- formatted string if it is valid, otherwise None.
"""
digit = opt.get("digit", DISPLAY_DIGIT)
shape = opt.get("shape", None)
var = opt.get("var", [""])
try:
s = str_to_sympy(text, check_var=var, check_shape=shape)
except Exception:
return None
if digit is not None and not check_symbol(s):
if isinstance(s, np.ndarray):
s = np.vectorize(lambda x: f"{float(x):.{digit}f}")(s)
return str(s.tolist()).replace("'", "").replace(" ", "")
else:
return f"{float(s):.{digit}f}"
if isinstance(s, np.ndarray):
return str(s.tolist()).replace(" ", "")
else:
return str(s)
# ==================================================
[docs]
def validator_list_int(text, **opt):
"""
Validator for list int.
Args:
text (str): string with list.
opt (dict, optional): option, "shape/var". (default: None,[""])
e.g., (), (n,), (n,m), ..., ["x", "y", ...].
Returns:
- (str) -- formatted string if it is valid, otherwise None.
"""
shape = opt.get("shape", None)
var = opt.get("var", [""])
try:
s = str_to_sympy(text, check_var=var, check_shape=shape)
except Exception:
return None
if not check_symbol(s):
try:
if isinstance(s, np.ndarray):
s = np.vectorize(lambda x: f"{int(x)}")(s)
return str(s.tolist()).replace("'", "").replace(" ", "")
else:
return f"{int(s)}"
except Exception:
return None
if isinstance(s, np.ndarray):
return str(s.tolist()).replace(" ", "")
else:
return str(s)
# ==================================================
[docs]
def validator_math(text, **opt):
"""
Validator for math to LaTeX.
Args:
text (str): sympy string.
opt (dict, optional): option, "shape/var". (default: None,None)
Returns:
- (str) -- LaTeX string if it is valid, otherwise None.
"""
shape = opt.get("shape", None)
var = opt.get("var", None)
try:
s = str_to_sympy(text, check_var=var, check_shape=shape)
except Exception:
return None
if isinstance(s, np.ndarray):
s = str(to_latex(s).tolist()).replace("'", "").replace("\\\\", "\\")
else:
s = to_latex(s)
return s
# ==================================================
[docs]
def validator_site(s, use_var=False):
"""
Validator for site.
Args:
s (str): site string, [x,y,z].
use_var (bool, optional): use [x,y,z] for site ?
Returns:
- (str) -- input s if it is valid, otherwise None.
"""
var = ["x", "y", "z"] if use_var else [""]
return validator_list_float(s, shape=(3,), var=var)
# ==================================================
[docs]
def validator_bond(s, use_var=False):
"""
Validator for bond.
Args:
s (str): bond string.
use_var (bool, optional): use [x,y,z] for bond ?
Returns:
- (str) -- input s if it is valid, otherwise None.
Note:
- bond sytles, start:vector, tail;head, vector@center, are accepted.
"""
def fmt(a):
return str([f"{i:.{DISPLAY_DIGIT}f}" for i in a]).replace("'", "").replace(" ", "")
v, c = convert_to_bond(s, use_var)
return None if v is None else f"{fmt(v)}@{fmt(c)}"
# ==================================================
[docs]
def validator_site_bond(s, use_var=False):
"""
Validator for site or bond.
Args:
s (str): site or bond string.
use_var (bool, optional): use [x,y,z] for site/bond ?
Returns:
- (str) -- input s if it is valid, otherwise None.
Note:
- bond sytles, start:vector, tail;head, vector@center, are accepted.
"""
if (":" in s) or (";" in s) or ("@" in s):
return validator_bond(s, use_var)
else:
return validator_site(s, use_var)
# ==================================================
[docs]
def validator_vector_site_bond(s, use_var=False):
"""
Validator for vector on site or bond.
Args:
s (str): vector on site or bond string.
use_var (bool, optional): use [x,y,z] for site/bond ?
Returns:
- (str) -- input s if it is valid, otherwise None.
Note:
- bond sytles, start:vector, tail;head, vector@center, are accepted.
"""
if "#" not in s:
return None
v, sb = s.split("#", 1)
v = validator_site(v, use_var)
sb = validator_site_bond(sb, use_var)
return None if v is None or sb is None else v + "#" + sb
# ==================================================
[docs]
def validator_orbital_site_bond(s, use_var=False):
"""
Validator for orbital on site or bond.
Args:
s (str): orbital on site or bond string.
use_var (bool, optional): use [x,y,z] for site/bond ?
Returns:
- (str) -- input s if it is valid, otherwise None.
Note:
- orbital can contain x, y, z, r.
- bond sytles, start:vector, tail;head, vector@center, are accepted.
"""
if "#" not in s:
return None
v, sb = s.split("#", 1)
v = validator_list_float(v, var=["x", "y", "z", "r"], shape=())
sb = validator_site_bond(sb, use_var)
return None if v is None or sb is None else v + "#" + sb
