more work on loggaussian

AppImageBuilder.yml

@@ -34,10 +34,10 @@ AppDir:
 
     include:
       # for /usr/bin/env
-      - coreutils
-      - dash
-      - zsync
-      - hicolor-icon-theme
+#      - coreutils
+#      - dash
+#      - zsync
+#      - hicolor-icon-theme
       - libatlas3-base
       - python3.9-minimal
       - python3-numpy
@@ -55,7 +55,6 @@ AppDir:
       - libqt5test5
       - libqt5xml5
       - qtbase5-dev-tools
-      - qtchooser
       - pyqt5-dev-tools
       - qtchooser
       - libavahi-client3
@@ -63,10 +62,18 @@ AppDir:
       - libavahi-common3
       - libwacom2
       - libwacom-common
-  after_bundle: |
-    echo "MONSTER SED FOLLOWING...(uncomment if needed for mpl-data)"
-    # sed -i s,\'/usr/share/matplotlib/mpl-data\',"f\"\{os.environ.get\('APPDIR'\,'/'\)\}/usr/share/matplotlib/mpl-data\"", ${TARGET_APPDIR}/usr/lib/python3/dist-packages/matplotlib/__init__.py
+
+  files:
+    exclude:
+      - usr/share/man
+      - usr/share/doc/*/README.*
+      - usr/share/doc/*/changelog.*
+      - usr/share/doc/*/NEWS.*
+      - usr/share/doc/*/TODO.}*
   runtime:
+    # if needed, apparently replaces hardcoded location with APPDIR location
+    # path_mappings:
+    #   - /usr/share/matplotlib/mpl-data:$APPDIR/usr/share/matplotlib/mpl-data
     version: "continuous"
     env:
       PATH: '${APPDIR}/usr/bin:${PATH}'

src/nmreval/clib/integrate.c

@@ -23,7 +23,7 @@ double logNormalDist(double tau, double tau0, double sigma) {
     return exp(- pow((log(tau/tau0) / sigma), 2) / 2.) / sqrt(2*M_PI)/sigma;
 }
 
-double logGaussianSD_high(double u, void *user_data) {
+double logGaussian_imag_high(double u, void *user_data) {
 	double *c = (double *)user_data;
 
 	double omega = c[0];
@@ -36,7 +36,7 @@ double logGaussianSD_high(double u, void *user_data) {
     return dist * omega * uu / (pow(uu, 2) + pow(omega, 2));
 }
 
-double logGaussianSD_low(double u, void *user_data) {
+double logGaussian_imag_low(double u, void *user_data) {
 	double *c = (double *)user_data;
 
 	double omega = c[0];
@@ -50,6 +50,33 @@ double logGaussianSD_low(double u, void *user_data) {
     return dist * omega * uu / (1. + pow(omega*uu, 2));
 }
 
+double logGaussian_real_high(double u, void *user_data) {
+	double *c = (double *)user_data;
+
+	double omega = c[0];
+	double tau = c[1];
+	double sigma = c[2];
+
+    double uu = exp(-2.*u);
+    double dist = logNormalDist(exp(uu), tau, sigma);
+
+    return dist * uu / (uu + pow(omega, 2));
+}
+
+double logGaussian_real_low(double u, void *user_data) {
+	double *c = (double *)user_data;
+
+	double omega = c[0];
+	double tau = c[1];
+	double sigma = c[2];
+
+    double uu = exp(u);
+
+    double dist = logNormalDist(uu, tau, sigma);
+
+    return dist / (1. + pow(omega*uu, 2));
+}
+
 double logGaussianCorrelation(double x, void *user_data) {
     double *c = (double *)user_data;
 

src/nmreval/distributions/loggaussian.py

@@ -52,8 +52,8 @@ class LogGaussian(Distribution):
             res_real = _integration_parallel(_omega, _tau, sigma, _integrate_process_imag)
             res_imag = _integration_parallel(_omega, _tau, sigma, _integrate_process_real)
         else:
-            res_real = None
-            res_imag = None
+            res_real = _integration_parallel(_omega, _tau, sigma, _integrate_process_imag)
+            res_imag = _integration_parallel(_omega, _tau, sigma, _integrate_process_real)
 
         return (res_real + 1j * res_imag).squeeze()
 
@@ -95,8 +95,8 @@ def _integrate_specdens_c(omega: np.ndarray, tau: np.ndarray, sigma: float) -> n
         c = (ctypes.c_double * 3)(o, t, sigma)
         user_data = ctypes.cast(ctypes.pointer(c), ctypes.c_void_p)
 
-        area = quad(LowLevelCallable(lib.logGaussianSD_high, user_data), 0, np.infty)[0]
-        area += quad(LowLevelCallable(lib.logGaussianSD_low, user_data), -np.infty, 0)[0]
+        area = quad(LowLevelCallable(lib.logGaussianSD_high, user_data), 0, np.infty, epsabs=1e-12, epsrel=1e-12)[0]
+        area += quad(LowLevelCallable(lib.logGaussianSD_low, user_data), -np.infty, 0, epsabs=1e-12, epsrel=1e-12)[0]
 
         res.append(area)
 
@@ -105,9 +105,10 @@ def _integrate_specdens_c(omega: np.ndarray, tau: np.ndarray, sigma: float) -> n
     return res
 
 
-def _integrate_process_imag(omega_i, tau_j, sigma):
-    area = quad(_integrand_freq_imag_high, 0, 50, args=(omega_i, tau_j, sigma))[0]
-    area += quad(_integrand_freq_imag_low, -50, 0, args=(omega_i, tau_j, sigma))[0]
+def _integrate_process_imag(args):
+    omega_i, tau_j, sigma = args
+    area = quad(_integrand_freq_imag_high, 0, 50, args=(omega_i, tau_j, sigma), epsabs=1e-12, epsrel=1e-12)[0]
+    area += quad(_integrand_freq_imag_low, -50, 0, args=(omega_i, tau_j, sigma), epsabs=1e-12, epsrel=1e-12)[0]
 
     return area
 
@@ -166,10 +167,3 @@ def _integrand_freq_real_low(u, omega, tau, sigma):
 def _integrand_freq_real_high(u, omega, tau, sigma):
     uu = np.exp(-2*u)
     return LogGaussian.distribution(np.exp(u), tau, sigma) * uu / (uu + omega**2)
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-    xx = np.logspace(-5, 5)
-    plt.loglog(xx, LogGaussian.specdens(xx, 1, 2))
-    plt.show()