diff --git a/phasecalculator/io/phasetransferxmlcreator.py b/phasecalculator/io/phasetransferxmlcreator.py
index dce1d740356b26ed458523196c904e02427f6b29..affa4fbbba9c2df24d3a34b215b0000c0b799f4c 100755
--- a/phasecalculator/io/phasetransferxmlcreator.py
+++ b/phasecalculator/io/phasetransferxmlcreator.py
@@ -30,40 +30,6 @@ logging.basicConfig()
LOGGER = logging.getLogger(__name__)
LOGGER.setLevel(logging.WARN)
-def create_phase_and_solvent_files(mole_fraction_dict_list, temperature_info, solvent_filename, phase_filename, **kwargs):
- """Create phase XML and solvent XML files for given composiiton and
- temperature information.
-
- Parameters
- ----------
- mole_fraction_dict_list : list of dicts
- List of dictionaries of name: mole fraction pairs per phase/solvent to
- create.
- temperature_info : list of dicts
- Temperature information with dictionaries containing value and unit.
- solvent_filename : str
- Solvent XML output filename.
- phase_filename : str
- Phase XML output filename.
- solvent_filename : str, optional
- Filename for file containing solvent information. Defaults to file in
- phasexmlcreator module.
- ssip_filename_list : list of str, optional
- Filenames for SSIP XML files. Defaults to SSIP files in pureinformation
- module.
- name_inchikey_map : dict, optional
- inchikey: name pairs. Defaults to names of solvents in pureinformation
- module.
-
- Returns
- -------
- None.
-
- """
- solvent_info_list = generate_solv_info_list(mole_fraction_dict_list, **kwargs)
- write_solvent_file(solvent_info_list, solvent_filename)
- write_phase_file(solvent_info_list, temperature_info, phase_filename)
-
def create_solvent_file(mole_fraction_dict_list, solvent_filename, **kwargs):
"""Create solvent XML file for given compositions.
@@ -92,7 +58,7 @@ def create_solvent_file(mole_fraction_dict_list, solvent_filename, **kwargs):
solvent_info_list = generate_solv_info_list(mole_fraction_dict_list, **kwargs)
write_solvent_file(solvent_info_list, solvent_filename)
-def create_phase_file(mole_fraction_dict_list, temperature_info, phase_filename, **kwargs):
+def create_phase_file(mole_fraction_dict_list_by_temp, phase_filename, **kwargs):
"""Create phase XML file for given compositions and temperatures.
Parameters
@@ -119,8 +85,11 @@ def create_phase_file(mole_fraction_dict_list, temperature_info, phase_filename,
None.
"""
- phase_info_list = generate_solv_info_list(mole_fraction_dict_list, **kwargs)
- write_phase_file(phase_info_list, temperature_info, phase_filename)
+ phase_info_by_temp = []
+ for temperature_info, mole_fraction_dict_list in mole_fraction_dict_list_by_temp:
+ phase_info_list = generate_solv_info_list(mole_fraction_dict_list, **kwargs)
+ phase_info_by_temp.append([temperature_info, phase_info_list])
+ write_phase_file(phase_info_by_temp, phase_filename)
def write_solvent_file(solvent_info_list, solvent_filename):
"""Write solvent XML file for given compositions.
@@ -141,16 +110,17 @@ def write_solvent_file(solvent_info_list, solvent_filename):
solvmake.write_solvent_information_to_file(solvent_info_list, solvent_filename)
-def write_phase_file(phase_info_list, temperature_info, phase_filename):
+def write_phase_file(phase_info_list_by_temp, phase_filename):
"""Write phase XML file for given compositions and temperatures.
Parameters
----------
- phase_info_list : list of dicts
- List of dictionaries of information to create XML for given phase
- compositions.
- temperature_info : list of dicts
- Temperature information with dictionaries containing value and unit.
+ phase_info_list_by_temp : list of lists
+ List of lists. Each element of top level list contains a temperature_info
+ dictionary and a list of dictionaries of phase composition information.
+ Temperature information dictionary contains temperature value and unit.
+ This is to create XML for given phase compositions at the accompanying
+ temperature.
phase_filename : str
Output filename.
@@ -159,7 +129,7 @@ def write_phase_file(phase_info_list, temperature_info, phase_filename):
None.
"""
- phasemake.write_phase_information_to_file(phase_info_list, temperature_info, phase_filename)
+ phasemake.write_phase_information_to_file_diff_temp(phase_info_list_by_temp, phase_filename)
def generate_solv_info_list(mole_fraction_dict_list, **kwargs):
"""Generate solvent info from read in SSIP files and solvent information.
diff --git a/phasecalculator/test/iotest/phasetransferxmlcreatortest.py b/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
index 23660ad4e62e589e1a59cd7673dcdd8c155dc4f1..e301282614fbcb9905375b59c61613be1ac762e9 100755
--- a/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
+++ b/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
@@ -171,27 +171,8 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
os.remove(self.phase_filename)
if os.path.isfile(self.solvent_filename):
os.remove(self.solvent_filename)
- def test_create_phase_and_solvent_files(self):
- """Test
-
- Returns
- -------
- None.
-
- """
- phasexmlmaker.create_phase_and_solvent_files(self.mole_fraction_dict_list, self.temperature_info, self.solvent_filename, self.phase_filename)
- with open(self.phase_filename, "r") as act_file:
- actual_contents = act_file.read()
- with open(self.expected_phase_file, "r") as exp_file:
- expected_contents = exp_file.read()
- self.assertMultiLineEqual(expected_contents, actual_contents)
- with open(self.solvent_filename, "r") as act_file:
- actual_contents = act_file.read()
- with open(self.expected_solvent_file, "r") as exp_file:
- expected_contents = exp_file.read()
- self.assertMultiLineEqual(expected_contents, actual_contents)
def test_create_solvent_file(self):
- """Test
+ """Test expected file produced.
Returns
-------
@@ -205,21 +186,21 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
expected_contents = exp_file.read()
self.assertMultiLineEqual(expected_contents, actual_contents)
def test_create_phase_file(self):
- """Test
+ """Test expected file produced.
Returns
-------
None.
"""
- phasexmlmaker.create_phase_file(self.mole_fraction_dict_list, self.temperature_info, self.phase_filename)
+ phasexmlmaker.create_phase_file([[self.temperature_info, self.mole_fraction_dict_list]], self.phase_filename)
with open(self.phase_filename, "r") as act_file:
actual_contents = act_file.read()
with open(self.expected_phase_file, "r") as exp_file:
expected_contents = exp_file.read()
self.assertMultiLineEqual(expected_contents, actual_contents)
def test_write_solvent_file(self):
- """Test
+ """Test expected file produced.
Returns
-------
@@ -233,21 +214,21 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
expected_contents = exp_file.read()
self.assertMultiLineEqual(expected_contents, actual_contents)
def test_write_phase_file(self):
- """Test
+ """Test expected file produced.
Returns
-------
None.
"""
- phasexmlmaker.write_phase_file(self.solvent_info_list, self.temperature_info, self.phase_filename)
+ phasexmlmaker.write_phase_file([[self.temperature_info, self.solvent_info_list]], self.phase_filename)
with open(self.phase_filename, "r") as act_file:
actual_contents = act_file.read()
with open(self.expected_phase_file, "r") as exp_file:
expected_contents = exp_file.read()
self.assertMultiLineEqual(expected_contents, actual_contents)
def test_generate_solv_info_list(self):
- """Test
+ """Test expected list produced.
Returns
-------