[PYTHON] Get OCTA simulation conditions from a file and save with pandas

How to save simulation conditions as a CSV file

When using OCTA, I really want to list and save my settings. Since it is troublesome to start gourmet every time and see it, I made it possible to save some settings as a CSV file. It's a simple way. I put the condition in a variable, make it a series with Pandas, make the series into a data frame, and then save it.

ʻUDFManagerImporting this module will allow you to work with UDF files in Python using OCTA features. Create an instance of the UDF file with ʻudf = UDFManager (file_name). ʻUdf.get (location) `returns the data held by the location in the UDF as an argument. For location at this time, write the UDF path name.

from UDFManager import UDFManager
import pandas as pd
import numpy as np
import os
path = "c:\path"
files = os.listdir(path)
filename = "filename_out.bdf"
openfile = path + '/' + filename
udf = UDFManager(openfile)
print(udf)

#dynamics_conditions
#time
max_force = udf.get('Simulation_Conditions.Dynamics_Conditions.Max_Force')
delta_t = udf.get('Simulation_Conditions.Dynamics_Conditions.Time.delta_T')
total_steps = udf.get('Simulation_Conditions.Dynamics_Conditions.Time.Total_Steps')
output_interval_steps = udf.get('Simulation_Conditions.Dynamics_Conditions.Time.Output_Interval_Steps')

time_list = (max_force,delta_t,total_steps,output_interval_steps)
time_list_s = pd.Series(time_list, index=['Max_Force', 'Time.delta_T', 'Time.Total_Steps','Time.Output_Interval_Steps'])

#temp
temperature = udf.get('Simulation_Conditions.Dynamics_Conditions.Temperature.Temperature')
interval_of_scale_temp = udf.get('Simulation_Conditions.Dynamics_Conditions.Temperature.Interval_of_Scale_Temp')

temp_list = (temperature,interval_of_scale_temp)
temp_list_s = pd.Series(temp_list,index=['Temperature','Temperature.Interval_of_Scale_Temp'])


#pressure
pressure = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Pressure')
stress_xx = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.xx')
stress_yy = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.yy')
stress_zz = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.zz')
stress_yz = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.yz')
stress_zx = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.zx')
stress_xy = udf.get('Simulation_Conditions.Dynamics_Conditions.Pressure_Stress.Stress.xy')

stress_list = (pressure,stress_xx,stress_yy,stress_zz,stress_yz,stress_zx,stress_xy)
stress_list_s = pd.Series(stress_list,index=['Pressure','Stress.xx','Stress.yy','Stress.zz','Stress.yz','Stress.zx','Stress.xy'])

#solver
solver_type = udf.get('Simulation_Conditions.Solver.Solver_Type')
dynamics_algorithm = udf.get('Simulation_Conditions.Solver.Dynamics.Dynamics_Algorithm')

solver_list = (solver_type,dynamics_algorithm)
solver_list_s = pd.Series(solver_list,index=['Solver_Type','Dynamics_Algorithm'])

#Boundary_Conditions
boundary_conditions_a_axis = udf.get('Simulation_Conditions.Boundary_Conditions.a_axis')
boundary_conditions_b_axis = udf.get('Simulation_Conditions.Boundary_Conditions.b_axis')
boundary_conditions_c_axis = udf.get('Simulation_Conditions.Boundary_Conditions.c_axis')
boundary_conditions_periodic_bond = udf.get('Simulation_Conditions.Boundary_Conditions.Periodic_Bond')

boundary_conditions_list = (boundary_conditions_a_axis,boundary_conditions_b_axis,boundary_conditions_c_axis,boundary_conditions_periodic_bond)
boundary_conditions_list_s = pd.Series(boundary_conditions_list,index=['a_axis','b_axis','c_axis','Periodic_Bond'])


#Calc_Potential_Flags.Bond
calc_potential_flags_bond = udf.get('Simulation_Conditions.Calc_Potential_Flags.Bond')
calc_potential_flags_angle = udf.get('Simulation_Conditions.Calc_Potential_Flags.Angle')
calc_potential_flags_torsion = udf.get('Simulation_Conditions.Calc_Potential_Flags.Torsion')
calc_potential_flags_non_bonding_interchain = udf.get('Simulation_Conditions.Calc_Potential_Flags.Non_Bonding_Interchain')
calc_potential_flags_non_bonding_intrachain = udf.get('Simulation_Conditions.Calc_Potential_Flags.Non_Bonding_Intrachain')
calc_potential_flags_non_bonding_1_3 = udf.get('Simulation_Conditions.Calc_Potential_Flags.Non_Bonding_1_3')
calc_potential_flags_non_bonding_1_4 = udf.get('Simulation_Conditions.Calc_Potential_Flags.Non_Bonding_1_4')
calc_potential_flags_external = udf.get('Simulation_Conditions.Calc_Potential_Flags.External')
calc_potential_flags_electrostatic = udf.get('Simulation_Conditions.Calc_Potential_Flags.Electrostatic')
calc_potential_flags_tail_correction = udf.get('Simulation_Conditions.Calc_Potential_Flags.Tail_Correction')

calc_potential_list = (calc_potential_flags_bond, calc_potential_flags_angle,calc_potential_flags_torsion,
								calc_potential_flags_non_bonding_interchain,calc_potential_flags_non_bonding_intrachain,calc_potential_flags_non_bonding_1_3,
								calc_potential_flags_non_bonding_1_4,calc_potential_flags_external,calc_potential_flags_electrostatic,calc_potential_flags_tail_correction)

calc_potential_list_s = pd.Series(calc_potential_list,index=['Bond','Angle','Torsion','Non_Bonding_Interchain','Non_Bonding_Intrachain','Non_Bonding_1_3',
								'Non_Bonding_1_4','External','Electrostatic','Tail_Correction'])

#Output_Flags_is_no_count
#Initial_Structure
initial_unit_cell_density = udf.get('Initial_Structure.Initial_Unit_Cell.Density')
initial_unit_cell_cell_size_a = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.a')
initial_unit_cell_cell_size_b = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.b')
initial_unit_cell_cell_size_c = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.c')
initial_unit_cell_cell_size_alpha = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.alpha')
initial_unit_cell_cell_size_beta = udf.get('Initial_Structure.Initial_Unit_Cell.Cell_Size.beta')
initial_unit_cell_shear_strain = udf.get('Initial_Structure.Initial_Unit_Cell.Shear_Strain')
initial_unit_cell_density = udf.get('Initial_Structure.Initial_Unit_Cell.Density')

initial_unit_cell_list = (initial_unit_cell_density, initial_unit_cell_cell_size_a,initial_unit_cell_cell_size_b,
								initial_unit_cell_cell_size_c ,initial_unit_cell_cell_size_alpha,initial_unit_cell_cell_size_beta,
								initial_unit_cell_shear_strain,initial_unit_cell_density)

initial_unit_cell_list_s = pd.Series(initial_unit_cell_list,index=['Density','Cell_Size.a','Cell_Size.b','Cell_Size.c','Cell_Size.alpha','Cell_Size.beta',
								'Shear_Strain','Density'])

#generated_method
generate_method_method= udf.get('Initial_Structure.Generate_Method.Method')
relaxation= udf.get('Initial_Structure.Relaxation.Relaxation')
relaxation_method= udf.get('Initial_Structure.Relaxation.Method')

generated_method_list = (generate_method_method, relaxation,relaxation_method)

generated_method_list_s = pd.Series(generated_method_list,index=['Method','Relaxation','Relaxation.Method'])

octa_pd = pd.concat([time_list_s, temp_list_s,stress_list_s,solver_list_s, boundary_conditions_list_s, calc_potential_list_s,initial_unit_cell_list_s,generated_method_list_s],axis=0)

savefile = path + '/' + filename + 'setteing_info.csv'

octa_pd.to_csv(savefile)