NMRRWSims/python
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tried stuff

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This commit is contained in:
Dominik Demuth 2024-06-30 19:25:25 +02:00
parent 5c95b31053
commit 3e1325f3ca
2 changed files with 9 additions and 4 deletions
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9
src/config.json
View File

@ -1,6 +1,6 @@
{ {
"simulation": { "simulation": {
"num_walker": 20, "num_walker": 20000,
"seed": null "seed": null
}, },
"molecule": { "molecule": {
@ -10,7 +10,10 @@
"correlation_times": { "correlation_times": {
"distribution": "DeltaDistribution", "distribution": "DeltaDistribution",
"tau": { "tau": {
"list": [1e2, 1e0] "start": 1e-3,
"stop": 1e0,
"steps": 1,
"is_log": true
} }
}, },
"motion": { "motion": {
@ -34,7 +37,7 @@
}, },
"stimulated_echo": { "stimulated_echo": {
"t_evo": { "t_evo": {
"start": 2e-6, "start": 10e-6,
"stop": 100e-6, "stop": 100e-6,
"steps": 98 "steps": 98
}, },

4
src/rwsims/sims.py
View File

@ -68,16 +68,18 @@ def run_ste_sim(config_file: str):
ax5.semilogx(t_mix, ss/ss[0, :], '.-') ax5.semilogx(t_mix, ss/ss[0, :], '.-')
for k in range(num_variables): for k in range(num_variables):
p0 = [0.5, 0, p.dist.variables.get('tau', 1), 1] p0 = [0.5, 0, dist_values.get('tau', 1), 1]
p_final = [] p_final = []
p_final1 = [] p_final1 = []
for k, t_evo_k in enumerate(p.ste.t_evo): for k, t_evo_k in enumerate(p.ste.t_evo):
try: try:
res = curve_fit(ste, t_mix, cc[:, k], p0=p0, bounds=([0, 0, 0, 0], [np.inf, 1, np.inf, 1])) res = curve_fit(ste, t_mix, cc[:, k], p0=p0, bounds=([0, 0, 0, 0], [np.inf, 1, np.inf, 1]))
p_final.append(res[0].tolist()) p_final.append(res[0].tolist())
except RuntimeError: except RuntimeError:
p_final.append([np.nan, np.nan, np.nan, np.nan]) p_final.append([np.nan, np.nan, np.nan, np.nan])
try: try:
res2 = curve_fit(ste, t_mix, ss[:, k], p0=p0, bounds=([0, 0, 0, 0], [np.inf, 1, np.inf, 1])) res2 = curve_fit(ste, t_mix, ss[:, k], p0=p0, bounds=([0, 0, 0, 0], [np.inf, 1, np.inf, 1]))
p_final1.append(res2[0].tolist()) p_final1.append(res2[0].tolist())