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fixed wrong order for nested fit functions; swapped exchange rates in Peschier model

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This commit is contained in:
Dominik Demuth 2023-08-31 19:34:13 +02:00
parent 7febe55929
commit f0ee2073ad
2 changed files with 10 additions and 4 deletions
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11
src/nmreval/fit/_meta.py
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@ -24,9 +24,10 @@ class ModelFactory:
param_len.append(len(func['func'].params)) param_len.append(len(func['func'].params))
if func['children']: if func['children']:
right, _, _ = ModelFactory.create_from_list(func['children'], left=func['func'], left_cnt=func['pos'], right, _, _ = ModelFactory.create_from_list(func['children'], left_cnt=func['pos'],
func_order=func_order, param_len=param_len) func_order=func_order, param_len=param_len)
right_cnt = None right_cnt = None
right = MultiModel(func['func'], right, func['children'][0]['op'], left_idx=func['cnt'], right_idx=None)
else: else:
right = func['func'] right = func['func']
right_cnt = func['cnt'] right_cnt = func['cnt']
@ -46,7 +47,13 @@ class MultiModel:
str_op = {'+': operator.add, '*': operator.mul, '-': operator.sub, '/': operator.truediv} str_op = {'+': operator.add, '*': operator.mul, '-': operator.sub, '/': operator.truediv}
int_op = {0: operator.add, 1: operator.mul, 2: operator.sub, 3: operator.truediv} int_op = {0: operator.add, 1: operator.mul, 2: operator.sub, 3: operator.truediv}
def __init__(self, left: Any, right: Any, op: str | Callable | int = '+', left_idx=0, right_idx=1): def __init__(self,
left: Any,
right: Any,
op: str | Callable | int = '+',
left_idx: int | None = 0,
right_idx: int | None = 1,
):
self._left = left self._left = left
self._right = right self._right = right

3
src/nmreval/models/diffusion.py
View File

@ -125,7 +125,7 @@ class Peschier:
q = nucleus*g*tp q = nucleus*g*tp
r1s, r1f = 1 / t1s, 1 / t1f r1s, r1f = 1 / t1s, 1 / t1f
kf, ks = pf*k, (1-pf)*k kf, ks = (1-pf)*k, pf*k
a_plus = 0.5 * (d*q*q + kf + ks + r1f + r1s + np.sqrt((d*q*q + kf + r1f - ks - r1s)**2 + 4*kf*ks)) a_plus = 0.5 * (d*q*q + kf + ks + r1f + r1s + np.sqrt((d*q*q + kf + r1f - ks - r1s)**2 + 4*kf*ks))
a_minu = 0.5 * (d*q*q + kf + ks + r1f + r1s - np.sqrt((d*q*q + kf + r1f - ks - r1s)**2 + 4*kf*ks)) a_minu = 0.5 * (d*q*q + kf + ks + r1f + r1s - np.sqrt((d*q*q + kf + r1f - ks - r1s)**2 + 4*kf*ks))
@ -149,7 +149,6 @@ class DiffusionGradients:
else: else:
tm = t2 tm = t2
tp = x tp = x
# T2 decay happens twice
q2 = (g1**2 - g2**2) * (nucleus * tp)**2 q2 = (g1**2 - g2**2) * (nucleus * tp)**2
t_eff = (2 * tp) / 3 + tm t_eff = (2 * tp) / 3 + tm