#!/usr/bin/env python3 import sys if sys.version_info.minor < 6: raise Exception("Execute this script with at least python 3.6 to ensure all dicts are ordered!") XRL_FUNCTIONS = { 'AtomicWeight': {'Z': int}, 'ElementDensity': {'Z': int}, 'CS_Total': {'Z': int, 'E': float}, 'CS_Photo': {'Z': int, 'E': float}, 'CS_Rayl': {'Z': int, 'E': float}, 'CS_Compt': {'Z': int, 'E': float}, 'CS_Energy': {'Z': int, 'E': float}, 'CS_KN': {'E': float}, 'CSb_Total': {'Z': int, 'E': float}, 'CSb_Photo': {'Z': int, 'E': float}, 'CSb_Rayl': {'Z': int, 'E': float}, 'CSb_Compt': {'Z': int, 'E': float}, 'DCS_Thoms': {'theta': float}, 'DCS_KN': {'E':float, 'theta': float}, 'DCS_Rayl': {'Z': int, 'E':float, 'theta': float}, 'DCS_Compt': {'Z': int, 'E':float, 'theta': float}, 'DCSb_Rayl': {'Z': int, 'E':float, 'theta': float}, 'DCSb_Compt': {'Z': int, 'E':float, 'theta': float}, 'DCSP_Thoms': {'theta': float, 'phi': float}, 'DCSP_KN': {'E': float, 'theta': float, 'phi': float}, 'DCSP_Rayl': {'Z': int, 'E': float, 'theta': float, 'phi': float}, 'DCSP_Compt': {'Z': int, 'E': float, 'theta': float, 'phi': float}, 'DCSPb_Rayl': {'Z': int, 'E': float, 'theta': float, 'phi': float}, 'DCSPb_Compt': {'Z': int, 'E': float, 'theta': float, 'phi': float}, 'FF_Rayl': {'Z': int, 'q': float}, 'SF_Compt': {'Z': int, 'q': float}, 'MomentTransf': {'E': float, 'theta': float}, 'LineEnergy': {'Z': int, 'line': int}, 'FluorYield': {'Z': int, 'shell': int}, 'CosKronTransProb': {'Z': int, 'trans': int}, 'EdgeEnergy': {'Z': int, 'shell': int}, 'JumpFactor': {'Z': int, 'shell': int}, 'CS_FluorLine': {'Z': int, 'line': int, 'E': float}, 'CSb_FluorLine': {'Z': int, 'line': int, 'E': float}, 'RadRate': {'Z': int, 'line': int}, 'ComptonEnergy': {'E0': float, 'theta': float}, 'Fi': {'Z': int, 'E': float}, 'Fii': {'Z': int, 'E': float}, 'CS_Photo_Total': {'Z': int, 'E': float}, 'CSb_Photo_Total': {'Z': int, 'E': float}, 'CS_Photo_Partial': {'Z': int, 'shell': int, 'E': float}, 'CSb_Photo_Partial': {'Z': int, 'shell': int, 'E': float}, 'CS_Total_Kissel': {'Z': int, 'E': float}, 'CSb_Total_Kissel': {'Z': int, 'E': float}, 'ComptonProfile': {'Z': int, 'pz': float}, 'ComptonProfile_Partial': {'Z': int, 'shell': int, 'pz': float}, 'ElectronConfig': {'Z': int, 'shell': int}, 'ElectronConfig_Biggs': {'Z': int, 'shell': int}, 'AtomicLevelWidth': {'Z': int, 'shell': int}, 'AugerRate': {'Z': int, 'auger_trans': int}, 'AugerYield': {'Z': int, 'shell': int}, 'CS_FluorLine_Kissel': {'Z': int, 'line': int, 'E': float}, 'CSb_FluorLine_Kissel': {'Z': int, 'line': int, 'E': float}, 'CS_FluorLine_Kissel_Cascade': {'Z': int, 'line': int, 'E': float}, 'CSb_FluorLine_Kissel_Cascade': {'Z': int, 'line': int, 'E': float}, 'CS_FluorLine_Kissel_Nonradiative_Cascade': {'Z': int, 'line': int, 'E': float}, 'CSb_FluorLine_Kissel_Nonradiative_Cascade': {'Z': int, 'line': int, 'E': float}, 'CS_FluorLine_Kissel_Radiative_Cascade': {'Z': int, 'line': int, 'E': float}, 'CSb_FluorLine_Kissel_Radiative_Cascade': {'Z': int, 'line': int, 'E': float}, 'CS_FluorLine_Kissel_no_Cascade': {'Z': int, 'line': int, 'E': float}, 'CSb_FluorLine_Kissel_no_Cascade': {'Z': int, 'line': int, 'E': float}, 'PL1_pure_kissel': {'Z': int, 'E': float}, 'PL1_rad_cascade_kissel': {'Z': int, 'E': float, 'PK': float}, 'PL1_auger_cascade_kissel': {'Z': int, 'E': float, 'PK': float}, 'PL1_full_cascade_kissel': {'Z': int, 'E': float, 'PK': float}, 'PL2_pure_kissel': {'Z': int, 'E': float, 'PL1': float}, 'PL2_rad_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float}, 'PL2_auger_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float}, 'PL2_full_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float}, 'PL3_pure_kissel': {'Z': int, 'E': float, 'PL1': float, 'PL2': float}, 'PL3_rad_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float}, 'PL3_auger_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float}, 'PL3_full_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float}, 'PM1_pure_kissel': {'Z': int, 'E': float}, 'PM1_rad_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float}, 'PM1_auger_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float}, 'PM1_full_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float}, 'PM2_pure_kissel': {'Z': int, 'E': float, 'PM1': float}, 'PM2_rad_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float}, 'PM2_auger_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float}, 'PM2_full_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float}, 'PM3_pure_kissel': {'Z': int, 'E': float, 'PM1': float, 'PM2': float}, 'PM3_rad_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float, 'PM2': float}, 'PM3_auger_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float, 'PM2': float}, 'PM3_full_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float, 'PM2': float}, 'PM4_pure_kissel': {'Z': int, 'E': float, 'PM1': float, 'PM2': float, 'PM3': float}, 'PM4_rad_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float, 'PM2': float, 'PM3': float}, 'PM4_auger_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float, 'PM2': float, 'PM3': float}, 'PM4_full_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float, 'PM2': float, 'PM3': float}, 'PM5_pure_kissel': {'Z': int, 'E': float, 'PM1': float, 'PM2': float, 'PM3': float, 'PM4': float}, 'PM5_rad_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float, 'PM2': float, 'PM3': float, 'PM4': float}, 'PM5_auger_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float, 'PM2': float, 'PM3': float, 'PM4': float}, 'PM5_full_cascade_kissel': {'Z': int, 'E': float, 'PK': float, 'PL1': float, 'PL2': float, 'PL3': float, 'PM1': float, 'PM2': float, 'PM3': float, 'PM4': float}, 'CS_Total_CP': {'compound': str, 'E': float}, 'CS_Photo_CP': {'compound': str, 'E': float}, 'CS_Rayl_CP': {'compound': str, 'E': float}, 'CS_Compt_CP': {'compound': str, 'E': float}, 'CS_Energy_CP': {'compound': str, 'E': float}, 'CSb_Total_CP': {'compound': str, 'E': float}, 'CSb_Photo_CP': {'compound': str, 'E': float}, 'CSb_Rayl_CP': {'compound': str, 'E': float}, 'CSb_Compt_CP': {'compound': str, 'E': float}, 'DCS_Rayl_CP': {'compound': str, 'E': float, 'theta': float}, 'DCS_Compt_CP': {'compound': str, 'E': float, 'theta': float}, 'DCSb_Rayl_CP': {'compound': str, 'E': float, 'theta': float}, 'DCSb_Compt_CP': {'compound': str, 'E': float, 'theta': float}, 'DCSP_Rayl_CP': {'compound': str, 'E': float, 'theta': float, 'phi': float}, 'DCSP_Compt_CP': {'compound': str, 'E': float, 'theta': float, 'phi': float}, 'DCSPb_Rayl_CP': {'compound': str, 'E': float, 'theta': float, 'phi': float}, 'DCSPb_Compt_CP': {'compound': str, 'E': float, 'theta': float, 'phi': float}, 'CS_Photo_Total_CP': {'compound': str, 'E': float}, 'CS_Total_Kissel_CP': {'compound': str, 'E': float}, 'CSb_Photo_Total_CP': {'compound': str, 'E': float}, 'CSb_Total_Kissel_CP': {'compound': str, 'E': float}, 'Refractive_Index_Re': {'compound': str, 'E': float, 'density': float}, 'Refractive_Index_Im': {'compound': str, 'E': float, 'density': float} } def generate_declaration_for_str(arg_name: str) -> str: return f'''CHARACTER (KIND=C_CHAR,LEN=*), INTENT(IN) :: {arg_name} CHARACTER (KIND=C_CHAR), DIMENSION(:), ALLOCATABLE, TARGET :: & {arg_name}_F''' def generate_declaration_for_float(arg_name: str) -> str: return f"REAL (C_DOUBLE), INTENT(IN) :: {arg_name}" def generate_declaration_for_int(arg_name: str) -> str: return f"INTEGER (C_INT), INTENT(IN) :: {arg_name}" def generate_iface_declaration_for_str(arg_name: str) -> str: return f"TYPE (C_PTR), INTENT(IN), VALUE :: {arg_name}" def generate_iface_declaration_for_float(arg_name: str) -> str: return f"REAL (C_DOUBLE), INTENT(IN), VALUE :: {arg_name}" def generate_iface_declaration_for_int(arg_name: str) -> str: return f"INTEGER (C_INT), INTENT(IN), VALUE :: {arg_name}" GENERATE_DECLARATION = { str: generate_declaration_for_str, float: generate_declaration_for_float, int: generate_declaration_for_int } GENERATE_IFACE_DECLARATION = { str: generate_iface_declaration_for_str, float: generate_iface_declaration_for_float, int: generate_iface_declaration_for_int } def generate_preprocess_for_str(arg_name: str) -> str: return f'''CALL stringF2C({arg_name}, {arg_name}_F) ''' GENERATE_PREPROCESS = { str: generate_preprocess_for_str, float: lambda arg_name: "", int: lambda arg_name: "" } GENERATE_CALL = { str: lambda arg_name: f"C_LOC({arg_name}_F)", float: lambda arg_name: f"{arg_name}", int: lambda arg_name: f"{arg_name}" } def process_function(name: str) -> str: args = XRL_FUNCTIONS[name] arg_list = ', '.join(args.keys()) arg_declarations = '\n '.join([GENERATE_DECLARATION[arg_type](arg_name) for arg_name, arg_type in args.items()]) arg_preprocess = ''.join([GENERATE_PREPROCESS[arg_type](arg_name) for arg_name, arg_type in args.items()]) arg_calls = ', '.join([GENERATE_CALL[arg_type](arg_name) for arg_name, arg_type in args.items()]) arg_iface_declarations = '\n '.join([GENERATE_IFACE_DECLARATION[arg_type](arg_name) for arg_name, arg_type in args.items()]) return f''' FUNCTION {name}({arg_list}, error) RESULT(rv) USE, INTRINSIC :: ISO_C_BINDING USE, INTRINSIC :: ISO_FORTRAN_ENV IMPLICIT NONE {arg_declarations} REAL (C_DOUBLE) :: rv TYPE(xrl_error), POINTER, OPTIONAL :: error TYPE (C_PTR) :: errorPtr, errorPtrLoc TARGET :: errorPtr INTERFACE FUNCTION {name}C({arg_list}, error) & BIND(C,NAME='{name}') USE, INTRINSIC :: ISO_C_BINDING IMPLICIT NONE {arg_iface_declarations} REAL (C_DOUBLE) :: {name}C TYPE (C_PTR),INTENT(IN),VALUE :: error ENDFUNCTION {name}C ENDINTERFACE errorPtr = C_NULL_PTR errorPtrLoc = C_NULL_PTR IF (PRESENT(error)) THEN IF (.NOT. ASSOCIATED(error)) THEN errorPtrLoc = C_LOC(errorPtr) ELSE ! print warning WRITE (error_unit, '(A)') & 'error POINTER must be disassociated!' ENDIF ENDIF {arg_preprocess} rv = {name}C({arg_calls}, errorPtrLoc) IF (C_ASSOCIATED(errorPtr)) THEN CALL process_error(errorPtr, error) ENDIF ENDFUNCTION {name} ''' with open('xraylib_wrap_generated.F90', 'w') as f: f.write('! This file has been generated automatically using generate-code.py\n\n') f.write('\n'.join([process_function(function) for function in XRL_FUNCTIONS.keys()]))