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add to clib

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This commit is contained in:
Dominik Demuth 2024-01-13 16:21:19 +01:00
parent 50a811b7ec
commit 749a78b550
2 changed files with 22 additions and 2 deletions
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17
src/nmreval/clib/integrate.c
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@ -156,3 +156,20 @@ double energyDistCorrelation(double x, void *user_data) {
return normalDist(x, e_m, e_b) * exp(-t * r); return normalDist(x, e_m, e_b) * exp(-t * r);
} }
// Generalised Gamma Function
double genGammaAlphaDist(double x, void *user_data) {
double *c = (double *)user_data;
double omega = c[0];
double tau0 = c[1];
double alpha = c[2];
double beta = c[3];
double b_to_a = beta / alpha;
double tau_to_tau0 = tau / tau0;
double norm = exp(-lgamma(b_to_a) + b_to_a * log(b_to_a)) * alpha;
return norm * exp(-b_to_a * pow(tau_to_tau0, alpha)) * pow(tau_to_tau0, beta);
}

7
src/nmreval/distributions/gengamma.py
View File

@ -36,7 +36,10 @@ class AbstractGG(Distribution, ABC):
taus, ln_tau = AbstractGG._prepare_integration(tau0) taus, ln_tau = AbstractGG._prepare_integration(tau0)
g_tau = cls.distribution(taus, tau0, *args) g_tau = cls.distribution(taus, tau0, *args)
ret_val = np.array([simpson(g_tau / (1 - 1j*w_i*taus), ln_tau) for w_i in w]).squeeze() ret_val = np.zeros_like(omega, dtype=np.complex128)
ret_val.real = np.array([simpson(g_tau * taus / (1 + (w_i*taus)**2), ln_tau) for w_i in w]).squeeze()
ret_val.imag = np.array([simpson(g_tau * w_i * taus / (1 + (w_i*taus)**2), ln_tau) for w_i in w]).squeeze()
return ret_val return ret_val
@ -50,7 +53,7 @@ class AbstractGG(Distribution, ABC):
ret_val = np.zeros((w.size, _t.size)) ret_val = np.zeros((w.size, _t.size))
for i, tau_i in enumerate(_t): for i, tau_i in enumerate(_t):
taus, ln_tau = AbstractGG._prepare_integration(tau_i) taus, ln_tau = AbstractGG._prepare_integration(tau_i, limits=limits, num_steps=num_steps)
g_tau = cls.distribution(taus, tau_i, *args) g_tau = cls.distribution(taus, tau_i, *args)
ret_val[:, i] = np.array([simpson(g_tau * taus / (1 + (w_i*taus)**2), ln_tau) for w_i in w]).squeeze() ret_val[:, i] = np.array([simpson(g_tau * taus / (1 + (w_i*taus)**2), ln_tau) for w_i in w]).squeeze()