loadParsedData of Profile class does not update Q_max #59
Description
If I call this code with the appropriate PDF data file containing qmax metadata
from diffpy.srfit.fitbase import FitContribution, FitRecipe, Profile
from diffpy.srfit.pdf import PDFParser, PDFGenerator
import numpy as np
profile = Profile()
parser = PDFParser()
parser.parseFile("test_1.txt")
profile.loadParsedData(parser)
generator = PDFGenerator("G1")
contribution = FitContribution("crystal")
contribution.addProfileGenerator(generator)
contribution.setProfile(profile, xname="r")
recipe = FitRecipe()
recipe.addContribution(contribution)
and then call recipe.crystal.G1.getQmax() I get the correct qmax from the file metadata.
If I then however replace the profile data with
parser = PDFParser()
parser.parseFile("test_2.txt")
metadata = parser.getMetaData()
file_q_max = metadata['qmax']
recipe.crystal.profile.loadParsedData(parser)
new_q_max = recipe.crystal.G1.getQmax()
new_q_max will still contain the old qmax value, from the first file.
This will successfully change it:
parser = PDFParser()
parser.parseFile("test_2.txt")
metadata = parser.getMetaData()
file_q_max = metadata['qmax']
recipe.crystal.profile.loadParsedData(parser)
new_q_max = recipe.crystal.G1.getQmax()
recipe.crystal.G1.setQmax(file_q_max)
Is this the expected behavior? Should I be doing this a different way? Perhaps instantiating a new Profile and passing that to the recipe through recipe.crystal.setProfile?
Below is the full code for a working example. Data is attached
from diffpy.srfit.fitbase import FitContribution, FitRecipe, Profile
from diffpy.srfit.pdf import PDFParser, PDFGenerator
import numpy as np
def check_qmax(desired,actual):
print(f"\nMetadata in new file suggests Q_max should be {desired}, q_max is now {actual}")
if not np.isclose(actual,desired):
print("\nThese are not equal\n")
elif np.isclose(actual,desired):
print("\nThese are equal\n")
profile = Profile()
parser = PDFParser()
parser.parseFile("test_1.txt")
profile.loadParsedData(parser)
generator = PDFGenerator("G1")
contribution = FitContribution("crystal")
contribution.addProfileGenerator(generator)
contribution.setProfile(profile, xname="r")
recipe = FitRecipe()
recipe.addContribution(contribution)
old_q_max = recipe.crystal.G1.getQmax()
parser = PDFParser()
parser.parseFile("test_2.txt")
metadata = parser.getMetaData()
file_q_max = metadata['qmax']
recipe.crystal.profile.loadParsedData(parser)
new_q_max = recipe.crystal.G1.getQmax()
check_qmax(file_q_max,new_q_max)
recipe.crystal.G1.setQmax(file_q_max)
new_q_max = recipe.crystal.G1.getQmax()
check_qmax(file_q_max,new_q_max)