screamlab 0.3.1__tar.gz → 0.3.2__tar.gz

{screamlab-0.3.1/screamlab.egg-info → screamlab-0.3.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: screamlab
-Version: 0.3.1
+Version: 0.3.2
 Summary: Package for reproducible evaluation of SCREAM-DNP data.
 Home-page: https://github.com/FlorianTaube/screamlab
 Author: Florian Taube

screamlab-0.3.2/VERSION

@@ -0,0 +1 @@
+0.3.2

{screamlab-0.3.1 → screamlab-0.3.2}/screamlab/dataset.py

@@ -182,9 +182,11 @@ class Dataset:
             "biexponential_with_offset": utils.BiexpFitterWithOffset,
             "exponential": utils.ExpFitter,
             "exponential_with_offset": utils.ExpFitterWithOffset,
-            "stretched_exponential": utils.StrechedExponentialFitter,
+            "stretched_exponential": utils.StretchedExponentialFitter,
             "exponential_decay": utils.ExpDecayFitter,
             "exponential_decay_with_offset": utils.ExpDecayFitterWithOffset,
+            "stretched_exponential_decay": utils.StretchedExponentialDecayFitter,
+            "biexponential_decay": utils.BiexponentialDecayFitter,
         }
 
         for b_type in self.props.buildup_types:

{screamlab-0.3.1 → screamlab-0.3.2}/screamlab/functions.py

@@ -169,6 +169,53 @@ def calc_stretched_exponential(time_vals, param):
     )
 
 
+def calc_stretchedexpdecay(time_vals, param):
+    """
+    Compute values of a stretched exponential decay function over time.
+
+    The function models the equation:
+        I(t) = Af * exp((-t / tf)^beta)
+
+    where:
+        - I(t)  : The output value at time t
+        - A     : Amplitude (maximum value the function approaches)
+        - tf    : Time constant (controls the rate of growth)
+        - beta  : stretching exponent
+
+    Returns
+    -------
+        list: Stretched exponential profile evaluated at t.
+
+    """
+    return list(
+        param[0] * np.exp(-((np.asarray(time_vals) / param[1]) ** param[2]))
+    )
+
+
+def calc_biexpdecay(time_vals, param):
+    """
+    Compute values of a biexponential decay function over time.
+
+    The function models the equation:
+        I(t) = Af * exp(-t / tf)) + As * exp(-t / ts))
+
+    where:
+        - I(t)  : The output value at time t
+        - Af, As: Amplitudes (maximum value the function approaches)
+        - tf, ts: Time constants (controls the rate of growth)
+
+
+    Returns
+    -------
+        list: Biexponential profile evaluated at t.
+
+    """
+    return list(
+        param[0] * np.exp(-np.asarray(time_vals) / param[2])
+        + param[1] * np.exp(-np.asarray(time_vals) / param[3])
+    )
+
+
 def calc_expdecay(time_vals, param):
     """
     Compute values of an exponential growth function over time.
@@ -459,6 +506,32 @@ def format_mapping():
             "---",
             "I0",
         ],
+        "stretched_exponential_decay": [
+            "Af",
+            "tf",
+            "---",
+            "---",
+            "---",
+            "Rf",
+            "---",
+            "Sf",
+            "---",
+            "beta",
+            "---",
+        ],
+        "biexponential_decay": [
+            "Af",
+            "tf",
+            "As",
+            "ts",
+            "---",
+            "Rf",
+            "Rs",
+            "Sf",
+            "Ss",
+            "---",
+            "---",
+        ],
     }
 
 
@@ -506,6 +579,8 @@ def return_func_map():
         "stretched_exponential": calc_stretched_exponential,
         "exponential_decay": calc_expdecay,
         "exponential_decay_with_offset": calc_expdecaywithoffset,
+        "stretched_exponential_decay": calc_stretchedexpdecay,
+        "biexponential_decay": calc_biexpdecay,
     }
 
 

{screamlab-0.3.1 → screamlab-0.3.2}/screamlab/io.py

@@ -320,7 +320,7 @@ class Exporter:
             self._plot_buildup(buildup_type)
         if self.dataset.props.spectrum_fit_type != "numint":
             self._write_global_fit_results_to_semicolon_separated_file()
-            self._write_buildup_fit_to_semicolon_separated_file()
+        self._write_buildup_fit_to_semicolon_separated_file()
         self._csv_output()
 
     def _plot_topspin_data(self):

{screamlab-0.3.1 → screamlab-0.3.2}/screamlab/settings.py

@@ -217,7 +217,8 @@ class Properties:
         List of str, optional: A list of buildup function types
 
         Options supporded: "exponential","biexponential", "exponential_with_offset",
-        "biexponential_with_offset", "stretched_exponential".
+        "biexponential_with_offset", "stretched_exponential",
+        "stretched_exponential_decay", "biexponential_decay".
 
         Default is ["exponential"].
 
@@ -235,6 +236,8 @@ class Properties:
             "stretched_exponential",
             "exponential_decay",
             "exponential_decay_with_offset",
+            "stretched_exponential_decay",
+            "biexponential_decay",
         }
         if not isinstance(value, list):
             raise TypeError(

{screamlab-0.3.1 → screamlab-0.3.2}/screamlab/utils.py

@@ -20,6 +20,9 @@ Classes:
             - BiexpFitterWithOffset: A variant of `BiexpFitter`
               with an additional offset parameter.
             - StretchedExponentialFitter: A fitter for stretched exponential buildup behavior.
+            - ExponentialDecayFitter: A fitter for exponential decay behaviour.
+            - StretchedExponentialDecayFitter: A fitter for stretched exponential decay behaviour.
+            - BiexponentialDecayFitter: A fitter for biexponential decay behaviour
 """
 
 import copy
@@ -718,6 +721,92 @@ class BiexpFitter(BuildupFitter):
         return functions.calc_biexponential(tdel, param)
 
 
+class StretchedExponentialDecayFitter(BuildupFitter):
+    """
+    Class for fitting streched exponential decay data.
+
+    This fits buildup curves using an streched exponential term
+    characterized by amplitude (Af), time constant (tf), and stretching factor (beta)..
+
+    The model function is defined as:
+         I(t) = Af * exp(-(t_pol / tf)^beta))
+
+    where:
+        - Af       : amplitudes of the exponential components
+        - tf       : time constants of the exponential components (tf > 0)
+        - beta     : stretching factor (beta > 0, controls deviation from a simple exponential)
+        - t_pol    : polarization time (independent variable)
+        - I(t_pol): peak intensity at polarization time t_pol
+
+
+    """
+
+    def _get_default_param_dict(self, peak):
+        """
+        Define default parameters for strechted exponential fitting.
+
+        :param peak: Peak object containing peak_sign and buildup values.
+        :return: Dictionary of default parameters with keys: Af, tf, beta.
+        """
+        return {
+            "Af": self._get_intensity_dict(peak),
+            "tf": self._get_time_dict(peak),
+            "beta": self._get_beta_dict(),
+        }
+
+    def _calc_intensity(self, tdel, param):
+        """
+        Calculate exponential decay intensity.
+
+        :param tdel: Time delays.
+        :param param: List of parameters.
+        :return: Calculated intensity values.
+        """
+        return functions.calc_stretchedexpdecay(tdel, param)
+
+
+class BiexponentialDecayFitter(BuildupFitter):
+    """
+    Class for fitting biexponential decay data.
+
+    The biexponential model fits buildup curves using two exponential terms
+    characterized by amplitudes (Af, As) and time constants (tf, ts).
+
+    The model function is defined as:
+        I(t) = Af * exp(-t_pol / tf)) + As * exp(-t_pol / ts))
+
+    where:
+        - Af, As   : amplitudes of the exponential components
+        - tf, ts   : time constants of the exponential components (tf, ts > 0)
+        - t_pol    : polarization time (independent variable)
+        - I(t_pol) : peak intensity at polarization time t_pol
+    """
+
+    def _get_default_param_dict(self, peak):
+        """
+        Define default parameters for biexponential fitting.
+
+        :param peak: Peak object containing peak_sign and buildup values.
+        :return: Dictionary of default parameters with keys: Af, As, tf, ts.
+        """
+        return {
+            "Af": self._get_intensity_dict(peak),
+            "As": self._get_intensity_dict(peak),
+            "tf": self._get_time_dict(peak),
+            "ts": self._get_time_dict(peak),
+        }
+
+    def _calc_intensity(self, tdel, param):
+        """
+        Calculate exponential decay intensity.
+
+        :param tdel: Time delays.
+        :param param: List of parameters.
+        :return: Calculated intensity values.
+        """
+        return functions.calc_biexpdecay(tdel, param)
+
+
 class ExpDecayFitter(BuildupFitter):
     """
     Class for fitting exponential decay models to experimental data.
@@ -726,7 +815,7 @@ class ExpDecayFitter(BuildupFitter):
     characterized by an amplitude (A) and a time constants (t).
 
     The model function is defined as:
-        I(t_pol) = A *  exp(-t_pol / t))
+        I(t_pol) = A *  exp(-t_pol / t)
 
     where:
         - A        : amplitudes of the exponential components
@@ -766,7 +855,7 @@ class ExpDecayFitterWithOffset(BuildupFitter):
     characterized by an amplitude (A), an intensity offset (I0) and a time constants (t).
 
     The model function is defined as:
-        I(t_pol) = I0 + A *  exp(-t_pol / t))
+        I(t_pol) = I0 + A *  exp(-t_pol / t)
 
     where:
         - A        : amplitudes of the exponential components
@@ -926,7 +1015,7 @@ class ExpFitterWithOffset(BuildupFitter):
         return functions.calc_exponential_with_offset(tdel, param)
 
 
-class StrechedExponentialFitter(BuildupFitter):
+class StretchedExponentialFitter(BuildupFitter):
     """
     Class for fitting streched exponential models to buildup data.
 

{screamlab-0.3.1 → screamlab-0.3.2/screamlab.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: screamlab
-Version: 0.3.1
+Version: 0.3.2
 Summary: Package for reproducible evaluation of SCREAM-DNP data.
 Home-page: https://github.com/FlorianTaube/screamlab
 Author: Florian Taube

screamlab-0.3.1/VERSION

@@ -1 +0,0 @@
-0.3.1