screamlab 0.3.1__py3-none-any.whl → 0.3.2__py3-none-any.whl

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/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/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/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/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.dist-info → screamlab-0.3.2.dist-info}/METADATA

@@ -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.dist-info/RECORD

@@ -0,0 +1,30 @@
+screamlab/__init__.py,sha256=M2vfzk7vI3qvlxE2uIHyGYmPSrFYNUacFjkjiLX00wc,63
+screamlab/dataset.py,sha256=LKwWYzimHDwA3_-YX6ycjEiSWqHUbHTUjXZMCASzEoQ,26989
+screamlab/functions.py,sha256=vLfxzJhhtsfYI8-V2k__jZWhTIKlgqWi03tEmRmhf10,16583
+screamlab/io.py,sha256=TwN4NDko228qboI_oV6pudHYTLuANeRI8BtUX-mVIKA,42964
+screamlab/settings.py,sha256=7eZoxvwW_dJBuP82ID-3hWodel5RH-Ocme_dFYJY25I,9602
+screamlab/utils.py,sha256=1pGyfKHpe-F5O9fuDhk2XRAnQAjv8lqAmTCMTSyLUpI,37541
+screamlab/__pycache__/__init__.cpython-310.pyc,sha256=nGadfOt1WUjQxMQAWhkaJ8HQIBoFYgJOXOcou6xtrJ4,245
+screamlab/__pycache__/__init__.cpython-312.pyc,sha256=Vo2caaR8VoJ8_NleXq-XOrPKFsFfwxsYJtyJjRxMaAQ,253
+screamlab/__pycache__/__init__.cpython-313.pyc,sha256=yQf9pPv0AH2e55exkKjAhkP7dXZn17lnMgudh9XDnxo,249
+screamlab/__pycache__/__init__.cpython-38.pyc,sha256=M5eZ95kmsA8r__ZH_prnNqi--MGl8WclL9g0yUXGTAo,176
+screamlab/__pycache__/dataset.cpython-310.pyc,sha256=8g5sTDsbJyhSEIIlKkXWpiMPR9jiQsvMFnrL8-sgJRs,25083
+screamlab/__pycache__/dataset.cpython-312.pyc,sha256=6I6pajXpcAGzgMMWz8Uz8RBFvHhamr8ldh4LYvgmVHY,29658
+screamlab/__pycache__/dataset.cpython-313.pyc,sha256=d7OmTHMmM5b84ZnEJYZgxi_mkB6OM0brW-5-1VINzpA,34201
+screamlab/__pycache__/functions.cpython-310.pyc,sha256=VKjrzFjO7PIFSJeS6TvZRt_7tbcXfA1S76uX0ij4FmI,13473
+screamlab/__pycache__/functions.cpython-312.pyc,sha256=3XGaxzxxkM11879B0tD2igT9kx-_s3lk1fhABYwIPec,13136
+screamlab/__pycache__/functions.cpython-313.pyc,sha256=ozCyYcTb6HU6BBgz0Byag3-EYVdqTTNHmU1VqAFnVNU,12631
+screamlab/__pycache__/io.cpython-310.pyc,sha256=LVEyU6RLcNuO693x-S_uiPMCAEAliCm7Shr5U944tVQ,33595
+screamlab/__pycache__/io.cpython-312.pyc,sha256=MMoeXwNuzsekbKxuU151oMMqJ_Hn-gQ-GmwSHULdVOA,53564
+screamlab/__pycache__/io.cpython-313.pyc,sha256=FqolkwTPOY7ViOsfEGFzf5pYfif4ikfFPDlXoG-tdlA,51707
+screamlab/__pycache__/settings.cpython-310.pyc,sha256=Jjl1uA34-dPTjD55VI9qb4cVFLnAg0UoAFT1Eu878SQ,8754
+screamlab/__pycache__/settings.cpython-312.pyc,sha256=C_E_orj-EgVwor9s8eqF0hBs-vejOFEglWI7DN1U6Yo,11907
+screamlab/__pycache__/settings.cpython-313.pyc,sha256=EMKY5Y5bz2lESrtWQrYKCkO84WjqiK9o8ybtkb5FemQ,12416
+screamlab/__pycache__/utils.cpython-310.pyc,sha256=hzDmDWHm2PIMLYZxy71r2yzUEq81Yldpho2WYUqEP8o,34423
+screamlab/__pycache__/utils.cpython-312.pyc,sha256=NkdFr8Yr-ywDfFqTJK3QUro_YMGyezhQ04YF5Va4yGo,30799
+screamlab/__pycache__/utils.cpython-313.pyc,sha256=6nj3DrKpIb11HUDjo1ubnP4ymMBE8S2vuacY3zGjhNk,29120
+screamlab-0.3.2.dist-info/licenses/LICENSE,sha256=Ic_N1IFIdReR7m-W6XtN_4k6B8IgJ33dQFLc6Xi5C2E,1291
+screamlab-0.3.2.dist-info/METADATA,sha256=od3nqIu-LSwCYvF19XM_RMlm14UfzhsC_TXX20BgsE4,2942
+screamlab-0.3.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+screamlab-0.3.2.dist-info/top_level.txt,sha256=XjErA4-PG_phESo1eWs-bMzdnBWu4gNxB-RX78zZqqw,10
+screamlab-0.3.2.dist-info/RECORD,,

screamlab-0.3.1.dist-info/RECORD

@@ -1,30 +0,0 @@
-screamlab/__init__.py,sha256=M2vfzk7vI3qvlxE2uIHyGYmPSrFYNUacFjkjiLX00wc,63
-screamlab/dataset.py,sha256=d4Ztrr-gAYiNA8nGi5zhkQeRvdBdI6FblYBst3XLnzQ,26837
-screamlab/functions.py,sha256=zujGG87iwcBfl8clg1JUG1SYYTIO4XutNmCVhlZME4M,14638
-screamlab/io.py,sha256=deZEbf9gFn3OIr3lCS_ZbklGni-YG3_DBuNMEt710EQ,42968
-screamlab/settings.py,sha256=4lUsrTj6Ne9RQPmjSy1EAM5M2I8EwaM4ZpVE8-GP-JM,9459
-screamlab/utils.py,sha256=Ca82YmSmKsZf-EX9dra0WEcZrJWYcWdsnzs3xQDtHoQ,34268
-screamlab/__pycache__/__init__.cpython-310.pyc,sha256=nGadfOt1WUjQxMQAWhkaJ8HQIBoFYgJOXOcou6xtrJ4,245
-screamlab/__pycache__/__init__.cpython-312.pyc,sha256=Vo2caaR8VoJ8_NleXq-XOrPKFsFfwxsYJtyJjRxMaAQ,253
-screamlab/__pycache__/__init__.cpython-313.pyc,sha256=yQf9pPv0AH2e55exkKjAhkP7dXZn17lnMgudh9XDnxo,249
-screamlab/__pycache__/__init__.cpython-38.pyc,sha256=M5eZ95kmsA8r__ZH_prnNqi--MGl8WclL9g0yUXGTAo,176
-screamlab/__pycache__/dataset.cpython-310.pyc,sha256=wIfwBQFdYvUbanp8okbVfyF4Txdx0DwPrID_AG054QM,24961
-screamlab/__pycache__/dataset.cpython-312.pyc,sha256=6I6pajXpcAGzgMMWz8Uz8RBFvHhamr8ldh4LYvgmVHY,29658
-screamlab/__pycache__/dataset.cpython-313.pyc,sha256=SZHG1m9zZ8iKTrETEkd1IyrZ0ts41wyONaug2zFYPNc,33499
-screamlab/__pycache__/functions.cpython-310.pyc,sha256=QFIT-SC3IypiT3FjxR4rdFaX3mBCuNmI7gwHj3IPIWI,12089
-screamlab/__pycache__/functions.cpython-312.pyc,sha256=3XGaxzxxkM11879B0tD2igT9kx-_s3lk1fhABYwIPec,13136
-screamlab/__pycache__/functions.cpython-313.pyc,sha256=ozCyYcTb6HU6BBgz0Byag3-EYVdqTTNHmU1VqAFnVNU,12631
-screamlab/__pycache__/io.cpython-310.pyc,sha256=qbi2IVwZfOTr8nZ1u4vxsgQtsqlxMAJxDUYUIZn3ZaM,33595
-screamlab/__pycache__/io.cpython-312.pyc,sha256=MMoeXwNuzsekbKxuU151oMMqJ_Hn-gQ-GmwSHULdVOA,53564
-screamlab/__pycache__/io.cpython-313.pyc,sha256=FqolkwTPOY7ViOsfEGFzf5pYfif4ikfFPDlXoG-tdlA,51707
-screamlab/__pycache__/settings.cpython-310.pyc,sha256=JDbCK7P7CAU_xoh3uwcKJhyge-7TXD59RKRG6RcV6Hs,8642
-screamlab/__pycache__/settings.cpython-312.pyc,sha256=C_E_orj-EgVwor9s8eqF0hBs-vejOFEglWI7DN1U6Yo,11907
-screamlab/__pycache__/settings.cpython-313.pyc,sha256=m1P8CXfLTds2c40e-pmtBuWTfKI6X3YaroXsZL-mV7Q,12019
-screamlab/__pycache__/utils.cpython-310.pyc,sha256=vG1o5HO3D_tTicOQJv1gYdkAg-9PhB2jnXxA5QVoSSU,32103
-screamlab/__pycache__/utils.cpython-312.pyc,sha256=NkdFr8Yr-ywDfFqTJK3QUro_YMGyezhQ04YF5Va4yGo,30799
-screamlab/__pycache__/utils.cpython-313.pyc,sha256=6nj3DrKpIb11HUDjo1ubnP4ymMBE8S2vuacY3zGjhNk,29120
-screamlab-0.3.1.dist-info/licenses/LICENSE,sha256=Ic_N1IFIdReR7m-W6XtN_4k6B8IgJ33dQFLc6Xi5C2E,1291
-screamlab-0.3.1.dist-info/METADATA,sha256=cPkvLs3GDzSemCu4hNU0Xnq4-C6RxaYBw2Et0VrLQYU,2942
-screamlab-0.3.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-screamlab-0.3.1.dist-info/top_level.txt,sha256=XjErA4-PG_phESo1eWs-bMzdnBWu4gNxB-RX78zZqqw,10
-screamlab-0.3.1.dist-info/RECORD,,