diff --git a/bin/Linux/_pycrysfml.so b/bin/Linux/_pycrysfml.so index ccc64b9e2e..408c5f05f5 100755 Binary files a/bin/Linux/_pycrysfml.so and b/bin/Linux/_pycrysfml.so differ diff --git a/bin/Linux/pycrysfml.py b/bin/Linux/pycrysfml.py index cde28498cb..5db280b1aa 100644 --- a/bin/Linux/pycrysfml.py +++ b/bin/Linux/pycrysfml.py @@ -421,6 +421,7 @@ def __init__(self): except: self.this = this __swig_destroy__ = _pycrysfml.delete_atom_list_type __del__ = lambda self : None; + def set_form_factors(self, *args): return _pycrysfml.atom_list_type_set_form_factors(self, *args) def get_atom_list_element(self, *args): return _pycrysfml.atom_list_type_get_atom_list_element(self, *args) def set_atom_list_element(self, *args): return _pycrysfml.atom_list_type_set_atom_list_element(self, *args) def get_atom_list_natoms(self): return _pycrysfml.atom_list_type_get_atom_list_natoms(self) @@ -1426,8 +1427,8 @@ class FortFuncs(_object): if _newclass:write_restraints_obscalc = staticmethod(_pycrysfml.FortFuncs_write_restraints_obscalc) __swig_getmethods__["get_maxnumref"] = lambda x: _pycrysfml.FortFuncs_get_maxnumref if _newclass:get_maxnumref = staticmethod(_pycrysfml.FortFuncs_get_maxnumref) - __swig_getmethods__["hkl_lat_absent"] = lambda x: _pycrysfml.FortFuncs_hkl_lat_absent - if _newclass:hkl_lat_absent = staticmethod(_pycrysfml.FortFuncs_hkl_lat_absent) + __swig_getmethods__["mhkl_absent"] = lambda x: _pycrysfml.FortFuncs_mhkl_absent + if _newclass:mhkl_absent = staticmethod(_pycrysfml.FortFuncs_mhkl_absent) __swig_getmethods__["init_err_refl"] = lambda x: _pycrysfml.FortFuncs_init_err_refl if _newclass:init_err_refl = staticmethod(_pycrysfml.FortFuncs_init_err_refl) __swig_getmethods__["init_reflist"] = lambda x: _pycrysfml.FortFuncs_init_reflist @@ -1518,6 +1519,10 @@ class FortFuncs(_object): if _newclass:z4frgn = staticmethod(_pycrysfml.FortFuncs_z4frgn) __swig_getmethods__["z4frz1"] = lambda x: _pycrysfml.FortFuncs_z4frz1 if _newclass:z4frz1 = staticmethod(_pycrysfml.FortFuncs_z4frz1) + __swig_getmethods__["additional_scattering_factors"] = lambda x: _pycrysfml.FortFuncs_additional_scattering_factors + if _newclass:additional_scattering_factors = staticmethod(_pycrysfml.FortFuncs_additional_scattering_factors) + __swig_getmethods__["allocate_scattering_species"] = lambda x: _pycrysfml.FortFuncs_allocate_scattering_species + if _newclass:allocate_scattering_species = staticmethod(_pycrysfml.FortFuncs_allocate_scattering_species) __swig_getmethods__["calc_strfactor"] = lambda x: _pycrysfml.FortFuncs_calc_strfactor if _newclass:calc_strfactor = staticmethod(_pycrysfml.FortFuncs_calc_strfactor) __swig_getmethods__["calc_hkl_strfactor"] = lambda x: _pycrysfml.FortFuncs_calc_hkl_strfactor @@ -1656,6 +1661,8 @@ class FortFuncs(_object): if _newclass:sym_prod_st = staticmethod(_pycrysfml.FortFuncs_sym_prod_st) __swig_getmethods__["write_bin_spacegroup"] = lambda x: _pycrysfml.FortFuncs_write_bin_spacegroup if _newclass:write_bin_spacegroup = staticmethod(_pycrysfml.FortFuncs_write_bin_spacegroup) + __swig_getmethods__["write_magnetic_space_group"] = lambda x: _pycrysfml.FortFuncs_write_magnetic_space_group + if _newclass:write_magnetic_space_group = staticmethod(_pycrysfml.FortFuncs_write_magnetic_space_group) __swig_getmethods__["write_spacegroup"] = lambda x: _pycrysfml.FortFuncs_write_spacegroup if _newclass:write_spacegroup = staticmethod(_pycrysfml.FortFuncs_write_spacegroup) __swig_getmethods__["write_sym"] = lambda x: _pycrysfml.FortFuncs_write_sym @@ -2747,9 +2754,9 @@ def FortFuncs_get_maxnumref(*args): return _pycrysfml.FortFuncs_get_maxnumref(*args) FortFuncs_get_maxnumref = _pycrysfml.FortFuncs_get_maxnumref -def FortFuncs_hkl_lat_absent(*args): - return _pycrysfml.FortFuncs_hkl_lat_absent(*args) -FortFuncs_hkl_lat_absent = _pycrysfml.FortFuncs_hkl_lat_absent +def FortFuncs_mhkl_absent(*args): + return _pycrysfml.FortFuncs_mhkl_absent(*args) +FortFuncs_mhkl_absent = _pycrysfml.FortFuncs_mhkl_absent def FortFuncs_init_err_refl(): return _pycrysfml.FortFuncs_init_err_refl() @@ -2931,6 +2938,14 @@ def FortFuncs_z4frz1(*args): return _pycrysfml.FortFuncs_z4frz1(*args) FortFuncs_z4frz1 = _pycrysfml.FortFuncs_z4frz1 +def FortFuncs_additional_scattering_factors(*args): + return _pycrysfml.FortFuncs_additional_scattering_factors(*args) +FortFuncs_additional_scattering_factors = _pycrysfml.FortFuncs_additional_scattering_factors + +def FortFuncs_allocate_scattering_species(*args): + return _pycrysfml.FortFuncs_allocate_scattering_species(*args) +FortFuncs_allocate_scattering_species = _pycrysfml.FortFuncs_allocate_scattering_species + def FortFuncs_calc_strfactor(*args): return _pycrysfml.FortFuncs_calc_strfactor(*args) FortFuncs_calc_strfactor = _pycrysfml.FortFuncs_calc_strfactor @@ -3207,6 +3222,10 @@ def FortFuncs_write_bin_spacegroup(*args): return _pycrysfml.FortFuncs_write_bin_spacegroup(*args) FortFuncs_write_bin_spacegroup = _pycrysfml.FortFuncs_write_bin_spacegroup +def FortFuncs_write_magnetic_space_group(*args): + return _pycrysfml.FortFuncs_write_magnetic_space_group(*args) +FortFuncs_write_magnetic_space_group = _pycrysfml.FortFuncs_write_magnetic_space_group + def FortFuncs_write_spacegroup(*args): return _pycrysfml.FortFuncs_write_spacegroup(*args) FortFuncs_write_spacegroup = _pycrysfml.FortFuncs_write_spacegroup @@ -4663,6 +4682,24 @@ def __init__(self): sbvs_par_type_swigregister = _pycrysfml.sbvs_par_type_swigregister sbvs_par_type_swigregister(sbvs_par_type) +class scattering_species_type(_object): + __swig_setmethods__ = {} + __setattr__ = lambda self, name, value: _swig_setattr(self, scattering_species_type, name, value) + __swig_getmethods__ = {} + __getattr__ = lambda self, name: _swig_getattr(self, scattering_species_type, name) + __repr__ = _swig_repr + def __init__(self): + this = _pycrysfml.new_scattering_species_type() + try: self.this.append(this) + except: self.this = this + __swig_destroy__ = _pycrysfml.delete_scattering_species_type + __del__ = lambda self : None; + __swig_setmethods__["data_ptr"] = _pycrysfml.scattering_species_type_data_ptr_set + __swig_getmethods__["data_ptr"] = _pycrysfml.scattering_species_type_data_ptr_get + if _newclass:data_ptr = _swig_property(_pycrysfml.scattering_species_type_data_ptr_get, _pycrysfml.scattering_species_type_data_ptr_set) +scattering_species_type_swigregister = _pycrysfml.scattering_species_type_swigregister +scattering_species_type_swigregister(scattering_species_type) + class space_group_type(_object): __swig_setmethods__ = {} __setattr__ = lambda self, name, value: _swig_setattr(self, space_group_type, name, value) diff --git a/bin/Linux/pycrysfml.pyc b/bin/Linux/pycrysfml.pyc index b637d2e6b5..f37f1d0b3c 100644 Binary files a/bin/Linux/pycrysfml.pyc and b/bin/Linux/pycrysfml.pyc differ diff --git a/bin/help.txt b/bin/help.txt index d3ad2be005..5c1a1e1f60 100644 --- a/bin/help.txt +++ b/bin/help.txt @@ -92,6 +92,7 @@ CLASSES reflection_list_type reflection_type sbvs_par_type + scattering_species_type space_group_type spgr_info_type sxd_val_type @@ -316,6 +317,8 @@ CLASSES | ---------------------------------------------------------------------- | Static methods defined here: | + | additional_scattering_factors = FortFuncs_additional_scattering_factors(...) + | | ag_theta = FortFuncs_ag_theta(...) | | al_theta = FortFuncs_al_theta(...) @@ -340,6 +343,8 @@ CLASSES | | allocate_point_list = FortFuncs_allocate_point_list(...) | + | allocate_scattering_species = FortFuncs_allocate_scattering_species(...) + | | allocate_vparam = FortFuncs_allocate_vparam(...) | | angs_4c_bisecting = FortFuncs_angs_4c_bisecting(...) @@ -642,8 +647,6 @@ CLASSES | | hk_equiv = FortFuncs_hk_equiv(...) | - | hkl_lat_absent = FortFuncs_hkl_lat_absent(...) - | | hklgen_sxtal_list = FortFuncs_hklgen_sxtal_list(...) | | hklgen_sxtal_reflection = FortFuncs_hklgen_sxtal_reflection(...) @@ -756,6 +759,8 @@ CLASSES | | matrix_inverse = FortFuncs_matrix_inverse(...) | + | mhkl_absent = FortFuncs_mhkl_absent(...) + | | molcrys_to_atomlist = FortFuncs_molcrys_to_atomlist(...) | | molec_to_atomlist = FortFuncs_molec_to_atomlist(...) @@ -1080,6 +1085,8 @@ CLASSES | | write_mag_structure_factors = FortFuncs_write_mag_structure_factors(...) | + | write_magnetic_space_group = FortFuncs_write_magnetic_space_group(...) + | | write_magnetic_structure = FortFuncs_write_magnetic_structure(...) | | write_mcif = FortFuncs_write_mcif(...) @@ -1163,7 +1170,7 @@ CLASSES | __swig_destroy__ = | | - | __swig_getmethods__ = {'ag_theta': >, 'al_theta': + | + | + | __swig_getmethods__ = {'data_ptr':