import os import sys import glob import numpy as np from tklib.tkapplication import tkApplication print() print("XRD_GUI_lib loaded") def error_message(message): print() print("#############################################") print(f"Error in XRD_GUI_lib: {message}") print("#############################################") print() root_dir = os.getenv('tkprog_X_path', None) if root_dir is None: error_message("Environment variable tkprog_X_path must be specified") input("Pree ENTER to terminate>>\n") exit() filter_dir = os.path.join(root_dir, "xrd", "filter") app = tkApplication() cparams = app.get_params() cparams.debug = 0 cparams.findvalidstructure = True cparams.plugin_dir = 'filter' cparams.mode = 'plot' cparams.infile = '*.txt' cparams.cif_files = 'data/*.*' cparams.beam = 'X-ray' cparams.wavelength = "CuKa" cparams.xmin = 20.0 cparams.xmax = 120.0 cparams.xstep = 0.02 cparams.fwhm = 0.2 cparams.Gfraction = 0.5 cparams.fwhm_smear = 0.0 cparams.Gfraction_smear = 0.0 cparams.yscale = 'linear' cparams.BGorder = 3 cparams.alpha = 0.1 print(f"Load modules from {filter_dir}") module_names, modules = app.load_modules(filter_dir, "*.py", target = "read_data", is_print = True) for m in modules: input_type = m.get_input_type(app = app, cparams = cparams) output_type = m.get_output_type(app = app, cparams = cparams) print(f" {m.name}: input_type={input_type} output_type={output_type}") def set_two_theta_range(xmin=None, xmax=None, xstep=None): """ GUI側から2θ範囲を変更するための設定関数。 None は変更しない。 """ global cparams if xmin is not None: cparams.xmin = float(xmin) if xmax is not None: cparams.xmax = float(xmax) if xstep is not None: cparams.xstep = float(xstep) def set_wavelength(wavelength=None): global cparams if wavelength is not None: cparams.wavelength = str(wavelength) def parse_xrd(path): print(f"Read {path} in XRD_GUI_lib.parse_xrd() using filters in {filter_dir}") # raise ValueError("") module = None for i in range(len(modules)): name = module_names[i] m = modules[i] file_type = m.check_file_type(path, app = app, cparams = cparams) print(f"try [{name}] for [{path}]: file_type={file_type}") if file_type is not None and 'Error' not in file_type: print(" type matched.") module = m break if module is None: raise ValueError(f"Failed to find modules in {filter_dir}") # return None, None, None inf = module.read_data(path, app = app, cparams = cparams) if not inf: raise ValueError("Failed to read {path} by modules in {filter_dir}") # module_input.print_data(inf_input) inf_input = module.convert(inf, cparams = cparams) data_list = inf_input["data_list"][0] if type(data_list[0]) is float or type(data_list[0]) is int: data_list = inf_input["data_list"] sample_name = inf_input["sample_name"] xQ2_infile = data_list[0] yobs_infile = data_list[1] # if len(inf_input["data_list"]) >= 3: # ysim_infile = inf_input["data_list"][2] # else: # ysim_infile = None # print("xQ2_infile=", xQ2_infile) # print("yobs_infile=", yobs_infile) return sample_name, np.array(xQ2_infile), np.array(yobs_infile) def _to_hkl_str_and_raw(hkl): """ pymatgenのhkl(tuple) → "(h k l)" 文字列 と raw_indices(dict) に変換 3指数: (h,k,l) 4指数: (h,k,i,l) の可能性もあり """ try: if len(hkl) == 3: h, k, l = int(hkl[0]), int(hkl[1]), int(hkl[2]) return f"({h} {k} {l})", {"h": h, "k": k, "l": l, "i": -(h + k)} elif len(hkl) == 4: h, k, i_val, l = int(hkl[0]), int(hkl[1]), int(hkl[2]), int(hkl[3]) return f"({h} {k} {i_val} {l})", {"h": h, "k": k, "l": l, "i": i_val} except: pass return str(hkl), {"h": 0, "k": 0, "l": 0, "i": 0} def parse_reference(path, xmin=None, xmax=None, xstep=None, wavelength=None, normalize=True): """ GUI用: CIFなどから回折ピーク(Ref)を作成して返す。 返り値: (reference_name, positions, intensities, hkls, raw_indices) """ # GUIから範囲指定があればここで反映 if xmin is not None or xmax is not None or xstep is not None: set_two_theta_range(xmin=xmin, xmax=xmax, xstep=xstep) if wavelength is not None: set_wavelength(wavelength=wavelength) print(f"Read {path} in XRD_GUI_lib.parse_reference() using filters in {filter_dir}") module = None for i in range(len(modules)): name = module_names[i] m = modules[i] file_type = m.check_file_type(path, app=app, cparams=cparams) print(f"try [{name}] for [{path}]: file_type={file_type}") if file_type is not None and 'Error' not in file_type: print(" type matched.") module = m break if module is None: raise ValueError(f"Failed to find modules in {filter_dir}") inf = module.read_data(path, app=app, cparams=cparams) if not inf: raise ValueError(f"Failed to read {path} by modules in {filter_dir}") inf_input = module.convert(inf, cparams=cparams) # diffractions から peak list を取る diff = inf_input.get("diffractions", {}) positions = diff.get("Q2", []) intensities = diff.get("intensity", []) hkls_raw = diff.get("hkl", []) # hkls を文字列化し raw_indices も作る hkls = [] raw_indices = [] for hkl in hkls_raw: s, r = _to_hkl_str_and_raw(hkl) hkls.append(s) raw_indices.append(r) # 強度の正規化（ref描画用に0〜1へ） if normalize and intensities: maxI = max(intensities) if maxI > 0: intensities = [float(I) / float(maxI) for I in intensities] else: intensities = [0.0 for _ in intensities] reference_name = os.path.splitext(os.path.basename(path))[0] return reference_name, positions, intensities, hkls, raw_indices def get_supported_file_filters(): """ ロードされた全プラグインが対応するファイルフィルター文字列を生成して返す （データ／リファレンスの区別なしバージョン） """ if not modules: return "テキストファイル (*.txt);;全てのファイル (*.*)" filters = [] for m in modules: try: input_type_dict = m.get_input_type(app=app, cparams=cparams) if not isinstance(input_type_dict, dict): continue desc, ext = None, None if 'file_type' in input_type_dict: file_type_str = input_type_dict['file_type'].strip() last_space_index = file_type_str.rfind(' ') if last_space_index != -1 and '.' in file_type_str[last_space_index:]: desc = file_type_str[:last_space_index].strip() ext_part = file_type_str[last_space_index+1:].strip() ext = f"*{ext_part}" else: desc = file_type_str ext = f"*.{file_type_str.split()[-1].lower().lstrip('.')}" elif 'description' in input_type_dict and 'extension' in input_type_dict: desc = input_type_dict['description'] ext = input_type_dict['extension'] if desc and ext: filters.append(f"{desc} ({ext})") except Exception as e: print(f"フィルター取得エラー ({m.name}): {e}") if filters: unique_filters = sorted(list(set(filters)), key=filters.index) return ";;".join(unique_filters) + ";;全てのファイル (*.*)" else: return "全てのファイル (*.*)" def main(): # infile = "D:/git/tkProg/tkprog_COE/XRD/data/phase1.cif" # infile = "D:/git/tkProg/tkprog_COE/XRD/data/Bi_R-3m.xlsx" infile = "D:/git/tkProg/tkprog_COE/XRD/data/240219_AlScN_300_5h_oradw_25_Al100.txt" parse_xrd(infile) # infile = "D:/git/tkProg/tkprog_COE/XRD/data/phase1.cif" # parse_reference(infile) exit() if __name__ == "__main__": main()