diff --git a/Framework/PythonInterface/plugins/algorithms/Abins.py b/Framework/PythonInterface/plugins/algorithms/Abins.py
index e99fa7e64ce91c0464ccf4c1b23f3ca90d61ea92..7ac33ef7cacc0583be33df20b340b5cd336e4bbf 100644
--- a/Framework/PythonInterface/plugins/algorithms/Abins.py
+++ b/Framework/PythonInterface/plugins/algorithms/Abins.py
@@ -184,7 +184,8 @@ class Abins(PythonAlgorithm):
s_calculator = AbinsModules.CalculateS.init(filename=self._phonon_file, temperature=self._temperature,
sample_form=self._sample_form, abins_data=dft_data,
instrument=self._instrument,
- quantum_order_num=self._num_quantum_order_events)
+ quantum_order_num=self._num_quantum_order_events,
+ bin_width=self._bin_width)
s_data = s_calculator.get_formatted_data()
prog_reporter.report("Dynamical structure factors have been determined.")
diff --git a/scripts/AbinsModules/CalculateS.py b/scripts/AbinsModules/CalculateS.py
index 4bc0cfaf60cc0e3a5466d5ed27c2b30d1d440cdf..35cb2925cff554074bc4fb7c1c1a4edf63004a51 100644
--- a/scripts/AbinsModules/CalculateS.py
+++ b/scripts/AbinsModules/CalculateS.py
@@ -12,7 +12,7 @@ class CalculateS(object):
@staticmethod
def init(filename=None, temperature=None, sample_form=None, abins_data=None, instrument=None,
- quantum_order_num=None):
+ quantum_order_num=None, bin_width=1.0):
"""
:param filename: name of input DFT file (CASTEP: foo.phonon)
:param temperature: temperature in K for which calculation of S should be done
@@ -20,13 +20,15 @@ class CalculateS(object):
:param abins_data: object of type AbinsData with data from phonon file
:param instrument: object of type Instrument for which simulation should be performed
:param quantum_order_num: number of quantum order events taken into account during the simulation
+ :param bin_width: width of bins in wavenumber
"""
if sample_form in AbinsModules.AbinsConstants.ALL_SAMPLE_FORMS:
if sample_form == "Powder":
return AbinsModules.SPowderSemiEmpiricalCalculator(filename=filename, temperature=temperature,
abins_data=abins_data, instrument=instrument,
- quantum_order_num=quantum_order_num)
+ quantum_order_num=quantum_order_num,
+ bin_width=bin_width)
# TODO: implement numerical powder averaging
# elif sample == "SingleCrystal": #TODO implement single crystal scenario
diff --git a/scripts/AbinsModules/SPowderSemiEmpiricalCalculator.py b/scripts/AbinsModules/SPowderSemiEmpiricalCalculator.py
index fd58b3bb10405589b8eeae60431d8bbc5a6c66a8..65902cf4376f74c860e3f533b7048664486cb5d6 100644
--- a/scripts/AbinsModules/SPowderSemiEmpiricalCalculator.py
+++ b/scripts/AbinsModules/SPowderSemiEmpiricalCalculator.py
@@ -34,7 +34,8 @@ class SPowderSemiEmpiricalCalculator(object):
Class for calculating S(Q, omega)
"""
- def __init__(self, filename=None, temperature=None, abins_data=None, instrument=None, quantum_order_num=None):
+ def __init__(self, filename=None, temperature=None, abins_data=None, instrument=None, quantum_order_num=None,
+ bin_width=1.0):
"""
:param filename: name of input DFT file (CASTEP: foo.phonon)
:param temperature: temperature in K for which calculation of S should be done
@@ -42,6 +43,7 @@ class SPowderSemiEmpiricalCalculator(object):
:param abins_data: object of type AbinsData with data from phonon file
:param instrument: name of instrument (str)
:param quantum_order_num: number of quantum order events taken into account during the simulation
+ :param bin_width: bin width used in rebining in wavenumber
"""
if not isinstance(temperature, (int, float)):
raise ValueError("Invalid value of the temperature. Number was expected.")
@@ -96,7 +98,8 @@ class SPowderSemiEmpiricalCalculator(object):
AbinsModules.AbinsConstants.QUANTUM_ORDER_THREE: self._calculate_order_three,
AbinsModules.AbinsConstants.QUANTUM_ORDER_FOUR: self._calculate_order_four}
- step = AbinsModules.AbinsParameters.bin_width
+ step = bin_width
+ self._bin_width = bin_width
start = AbinsModules.AbinsParameters.min_wavenumber + step
stop = AbinsModules.AbinsParameters.max_wavenumber + step
self._bins = np.arange(start=start, stop=stop, step=step, dtype=AbinsModules.AbinsConstants.FLOAT_TYPE)
@@ -505,7 +508,7 @@ class SPowderSemiEmpiricalCalculator(object):
rebined_broad_spectrum = self._fix_empty_array()
# multiply by k-point weight and scaling constant
- factor = self._weight / AbinsModules.AbinsParameters.bin_width
+ factor = self._weight / self._bin_width
rebined_broad_spectrum = rebined_broad_spectrum * factor
return local_freq, local_coeff, rebined_broad_spectrum
@@ -657,7 +660,8 @@ class SPowderSemiEmpiricalCalculator(object):
output_array_x = self._frequencies
output_array_y = np.asarray(
a=[array_y[inds == i].sum() for i in range(self._freq_size)],
- dtype=AbinsModules.AbinsConstants.FLOAT_TYPE) / AbinsModules.AbinsParameters.bin_width
+ dtype=AbinsModules.AbinsConstants.FLOAT_TYPE) / self._bin_width
+
return output_array_x, output_array_y
diff --git a/scripts/test/AbinsCalculateSPowderTest.py b/scripts/test/AbinsCalculateSPowderTest.py
index 5d8e58a61a52f274ce53b035c02e428d7537387a..730af9dbc9c3ee67dabc49e78f78dd1ae58dd808 100644
--- a/scripts/test/AbinsCalculateSPowderTest.py
+++ b/scripts/test/AbinsCalculateSPowderTest.py
@@ -32,28 +32,24 @@ class AbinsCalculateSPowderTest(unittest.TestCase):
# wrong filename
with self.assertRaises(ValueError):
-
AbinsModules.CalculateS.init(filename=1, temperature=self._temperature, sample_form=self._sample_form,
abins_data=good_data, instrument=self._instrument,
quantum_order_num=self._order_event)
# wrong temperature
with self.assertRaises(ValueError):
-
AbinsModules.CalculateS.init(filename=full_path_filename, temperature=-1, sample_form=self._sample_form,
abins_data=good_data, instrument=self._instrument,
quantum_order_num=self._order_event)
# wrong sample
with self.assertRaises(ValueError):
-
- AbinsModules.CalculateS.init(filename=full_path_filename, temperature=self._temperature, sample_form="SOLID",
- abins_data=good_data, instrument=self._instrument,
+ AbinsModules.CalculateS.init(filename=full_path_filename, temperature=self._temperature,
+ sample_form="SOLID", abins_data=good_data, instrument=self._instrument,
quantum_order_num=self._order_event)
# wrong abins data: content of abins data instead of object abins_data
with self.assertRaises(ValueError):
-
AbinsModules.CalculateS.init(filename=full_path_filename, temperature=self._temperature,
sample_form=self._sample_form, abins_data=good_data.extract(),
instrument=self._instrument, quantum_order_num=self._order_event)
@@ -75,18 +71,18 @@ class AbinsCalculateSPowderTest(unittest.TestCase):
# calculation of powder data
good_data = self._get_good_data(filename=name)
good_tester = AbinsModules.CalculateS.init(
- filename=AbinsModules.AbinsTestHelpers.find_file(filename=name + ".phonon"),
- temperature=self._temperature, sample_form=self._sample_form, abins_data=good_data["DFT"],
- instrument=self._instrument, quantum_order_num=self._order_event)
+ filename=AbinsModules.AbinsTestHelpers.find_file(filename=name + ".phonon"), temperature=self._temperature,
+ sample_form=self._sample_form, abins_data=good_data["DFT"], instrument=self._instrument,
+ quantum_order_num=self._order_event)
calculated_data = good_tester.get_formatted_data()
self._check_data(good_data=good_data["S"], data=calculated_data.extract())
# check if loading powder data is correct
- new_tester = AbinsModules.CalculateS.init(filename=AbinsModules.AbinsTestHelpers.find_file(filename=name + ".phonon"),
- temperature=self._temperature, sample_form=self._sample_form,
- abins_data=good_data["DFT"], instrument=self._instrument,
- quantum_order_num=self._order_event)
+ new_tester = AbinsModules.CalculateS.init(
+ filename=AbinsModules.AbinsTestHelpers.find_file(filename=name + ".phonon"), temperature=self._temperature,
+ sample_form=self._sample_form, abins_data=good_data["DFT"], instrument=self._instrument,
+ quantum_order_num=self._order_event)
loaded_data = new_tester.load_formatted_data()
self._check_data(good_data=good_data["S"], data=loaded_data.extract())