loadParsedData of Profile class does not update Q_max

[rjkoch]

test_1.txt
test_2.txt

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)

[rjkoch]

I can confirm that

            profile = Profile()
            parser = PDFParser()
            parser.parseFile("test_2.txt")
            profile.loadParsedData(parser)

            recipe.crystal.setProfile(profile)

will correctly change the qmax.