from mantid.simpleapi import *
import numpy as np
from isis_powder import polaris, SampleDetails

config_file_path = r"C:\Users\xhg73778\Documents\POLARIS\PR34144Files\polaris_config_example.yaml"
polaris = polaris.Polaris(config_file=config_file_path, user_name="test")


sample_details = SampleDetails(height=4.0, radius=0.2985, center=[0, 0, 0], shape='cylinder')
sample_details.set_material(chemical_formula='Si', packing_fraction=0.6)
sample_details.set_container(radius=0.3175, chemical_formula='V')
polaris.set_sample_details(sample=sample_details)

# focus
polaris.create_vanadium(first_cycle_run_no="98532", multiple_scattering=True, mayers_mult_scat_events=1)
polaris.focus(run_number="98533", input_mode='Summed', # sample_empty="98532", # "98531"
              mode="PDF", do_absorb_corrections=True, do_van_normalisation=True,
              van_normalisation_method="Absolute",
              empty_can_subtraction_method= "PaalmanPings",
              sample_empty_scale=1.0)

# produce PDF
polaris.create_total_scattering_pdf(run_number="98533", 
                                    q_lims=[[-1, 0.5, 0.5, 0.5, 0.5],[-1, 30, 30, 30, 30]],
                                    delta_q=0.02,
                                    delta_r=0.02,
                                    pdf_type="g(r)",
                                    freq_params=[0.91],
                                    lorch_filter=True,
                                    placzek_order=2,
                                    sample_temp=300,
                                    pdf_output_name="pdf",
                                    merge_banks=True)