##シミュレーションの条件をCSVファイルで保存する方法

OCTAを使用していると、どうしても設定をリスト化して保存したくなります。
毎回gourmetを起動して見るのが手間になるので、一部の設定をCSVファイルで保存できるようにしました。
単純なやり方です。条件を変数にいれて、それをPandasでシリーズにして、シリーズをデータフレームにした後、保存しています。

UDFManagerこのモジュールをimportすると、OCTAの機能を使い、PythonでUDFファイルを操作できるようになります。
udf=UDFManager(file_name)で、UDFファイルのインスタンスを作ります。
udf.get(location)で、UDF内のlocationが持っているデータを引数として返します。この時のlocationは、UDFパス名を書きます。

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)