From 25f37586cad85679d23c7cb0ce1559f7311d8bc2 Mon Sep 17 00:00:00 2001
From: Elliot Oram <elliot.oram@stfc.ac.uk>
Date: Wed, 22 Nov 2017 14:09:48 +0000
Subject: [PATCH] WIP add temp and pressure to sample_details
Refs #21214
---
.../isis_powder/routines/common.py | 4 +++
.../isis_powder/routines/sample_details.py | 25 +++++++++++++++----
2 files changed, 24 insertions(+), 5 deletions(-)
diff --git a/scripts/Diffraction/isis_powder/routines/common.py b/scripts/Diffraction/isis_powder/routines/common.py
index 349e9481315..a0da8b2a612 100644
--- a/scripts/Diffraction/isis_powder/routines/common.py
+++ b/scripts/Diffraction/isis_powder/routines/common.py
@@ -576,5 +576,9 @@ def generate_sample_material(sample_details):
material_json["AttenuationXSection"] = material.absorption_cross_section
if material.scattering_cross_section:
material_json["ScatteringXSection"] = material.scattering_cross_section
+ if material.temperature:
+ material_json["Temperature"] = material.temperature
+ if material.pressure:
+ material_json["Pressure"] = material.pressure
return material_json
diff --git a/scripts/Diffraction/isis_powder/routines/sample_details.py b/scripts/Diffraction/isis_powder/routines/sample_details.py
index 596b51fdabd..a589c8a1e3d 100644
--- a/scripts/Diffraction/isis_powder/routines/sample_details.py
+++ b/scripts/Diffraction/isis_powder/routines/sample_details.py
@@ -46,6 +46,8 @@ class SampleDetails(object):
exception_msg="The following argument is required but was not"
" passed: chemical_formula")
number_density = common.dictionary_key_helper(dictionary=kwargs, key="number_density", throws=False)
+ temperature = common.dictionary_key_helper(dictionary=kwargs, key="temperature", throws=False)
+ pressure = common.dictionary_key_helper(dictionary=kwargs, key="pressure", throws=False)
if self.material_object is not None:
self.print_sample_details()
@@ -53,7 +55,8 @@ class SampleDetails(object):
" have not been set they can be modified with 'set_material_properties()'. Otherwise"
" to change the material call 'reset_sample_material()'")
- self.material_object = _Material(chemical_formula=chemical_formula, number_density=number_density)
+ self.material_object = _Material(chemical_formula=chemical_formula, number_density=number_density,
+ temperature=temperature, pressure=pressure)
def set_material_properties(self, **kwargs):
err_msg = "The following argument is required but was not set or passed: "
@@ -143,7 +146,7 @@ class SampleDetails(object):
class _Material(object):
- def __init__(self, chemical_formula, number_density=None):
+ def __init__(self, chemical_formula, number_density=None, temperature=None, pressure=None):
self.chemical_formula = chemical_formula
# If it is not an element Mantid requires us to provide the number density
@@ -152,11 +155,19 @@ class _Material(object):
raise ValueError("A number density formula must be set on a chemical formula which is not elemental."
" An element can only be a maximum of 2 characters (e.g. 'Si' or 'V'). The number"
" density can be set using the following key: number_density")
- if number_density:
- # Always check value is sane if user has given one
- _check_value_is_physical(property_name="number_density", value=number_density)
+
+ # Check numerical properties are valid
+ numeric_properties = {'number_density': number_density,
+ 'temperature': temperature,
+ 'pressure': pressure}
+ for key, value in iteritems(numeric_properties):
+ print('checking property {}, of value {}'.format(key, value))
+ if value:
+ _check_value_is_physical(property_name=key, value=value)
self.number_density = number_density
+ self.temperature = temperature
+ self.pressure = pressure
# Advanced material properties
self.absorption_cross_section = None
@@ -174,6 +185,10 @@ class _Material(object):
print("Number Density: {}".format(self.number_density))
else:
print("Number Density: Set from elemental properties by Mantid")
+ if self.temperature:
+ print("Temperature: {}".format(self.temperature))
+ if self.pressure:
+ print("Pressure: {}".format(self.pressure))
self._print_material_properties()
def _print_material_properties(self):
--
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