Commit 57c91cc5 authored by Islam, Fahima's avatar Islam, Fahima
Browse files

Replace run_sim.py

parent 9f1af438

sample_simulation_mcvine/run_sim.py

+13 −6
Original line number Diff line number Diff line
@@ -5,14 +5,15 @@ from base.scatterer_xml import grid_sq_kernel 
from base.geometry_program import sample_cylinder

from base.xyz_file import generate_xyz_file_H



def run_nomad_cylinder(beam_path, sample_path, cylinder_height, cylinder_radius, sq_path, q_range_start,

def run_cylinder_sample(beam_path, sample_path, cylinder_height, cylinder_radius, sq_path, q_range_start,

                       q_range_end, sampleName, simdir, MS= False, max_scatterering=1,

                       max_interactM_scattering=1,

                       min_neutron_probability=0.03, number_of_neutrons= 1E8,

                       number_of_nodes=10,

                       SE=False, SE_type='cryostat'):

                       number_of_nodes=10, instrument_name ='NOMAD',

                       angleMons = [-50, 105] ,

                       SE=False, SE_type='cryostat', ):

    """

        Run the NOMAD simulation for a cylindrical sample.

        Run the simulation for a cylindrical sample.



        Parameters:

        beam_path (str): Path to the beam file.
@@ -29,6 +30,8 @@ def run_nomad_cylinder(beam_path, sample_path, cylinder_height, cylinder_radius, 
        min_neutron_probability (float): Minimum neutron probability.

        number_of_neutrons (float): Number of neutrons to simulate.

        number_of_nodes (int): Number of nodes to use for the simulation

        instrument_name (str): Name of the instrument to use for the simulation.

        angleMons (list of float): List of angles for the monitors in degrees.

        SE (bool): Flag to indicate if SE (Sample Environment) is used. Default is False.

        SE_type (str): Type of Sample Environment. Default is 'cryostat'.

        """
@@ -52,7 +55,11 @@ def run_nomad_cylinder(beam_path, sample_path, cylinder_height, cylinder_radius, 
    sampleProg.makeSAXML(sampleName, sample_path, max_scatterering=max_scatterering,

                         max_interactM_scattering=max_interactM_scattering,

                         min_neutron_probability=min_neutron_probability, scatterers=scatterers)

    if instrument_name == "NOMAD":

        run_script.run1_mpi(base/Nomad.py, simdir, beam = beam_path, sample_path= sample_path,mutiple_scattering=MS,

                        ncouts =number_of_neutrons, overwrite_datafiles = True, nodes= number_of_nodes)



    if instrument_name == "SNAP":

        run_script.run1_mpi(base/Snap.py, simdir, beam = beam_path, sample_path= sample_path,

                            angleMons=angleMons, mutiple_scattering=MS,

                            ncouts =number_of_neutrons, overwrite_datafiles = True, nodes= number_of_nodes)