@@ -56,7 +56,9 @@ module API_init
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crystallographic_symmetry_get_wyckoff_site, &
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crystallographic_symmetry_get_wyckoff_norb, &
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crystallographic_symmetry_get_wyckoff_str_orig, &
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- crystallographic_symmetry_get_wyckoff_str_orbit
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+ crystallographic_symmetry_get_wyckoff_str_orbit, &
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+ crystallographic_symmetry_get_multip_pos_crys, &
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+ crystallographic_symmetry_get_occ_site
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use API_IO_Formats, only: &
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IO_formats_readn_set_xtal_structure, &
@@ -174,6 +176,7 @@ module API_init
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reflections_utilities_hkl_uni_reflist, &
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reflections_utilities_del_reflection_list, &
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reflections_utilities_get_nref, &
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+ reflections_utilities_write_reflist_info, &
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reflections_utilities_del_reflection, &
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reflections_utilities_get_item, &
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reflections_utilities_get_H, &
@@ -257,9 +260,17 @@ function init() result(m)
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type (c_ptr) :: m
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integer :: ierror
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ierror = forpy_initialize()
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-
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- call method_table% init(200 )
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+
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+
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+ !- -------------------------
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+ ! Total number of method in the binding
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+ !- -------------------------
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+ call method_table% init(203 )
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+
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+
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+
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+
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!- -------------------------
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! Error Messages (1)
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!- -------------------------
@@ -268,9 +279,13 @@ function init() result(m)
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METH_VARARGS, & ! this method takes arguments but no keyword arguments
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c_funloc(error_messages)) ! address of Fortran function to add
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+
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+
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+
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!- -------------------------
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! Diffraction Patterns (43)
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!- -------------------------
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+
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call method_table% add_method(" diffraction_patterns_compute_powder_pattern" , & ! method name
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" compute the powder diffraction pattern from some experimental conditions and a set of reflections" , & ! doc-string
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METH_VARARGS, & ! this method takes arguments but no keyword arguments
@@ -486,9 +501,12 @@ function init() result(m)
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METH_VARARGS, & ! this method takes arguments but no keyword arguments
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c_funloc(diffraction_patterns_get_nd)) ! address of Fortran function to add
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+
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+
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!- -------------------------
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- ! Crystallographic Symmetry (37 )
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+ ! Crystallographic Symmetry (39 )
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!- -------------------------
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+
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call method_table% add_method(" crystallographic_symmetry_set_spacegroup" , & ! method name
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" Creates the space group" , & ! doc-string
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METH_VARARGS, & ! this method takes arguments but no keyword arguments
@@ -674,6 +692,15 @@ function init() result(m)
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METH_VARARGS, & ! this method takes arguments but no keyword arguments
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c_funloc(crystallographic_symmetry_get_wyckoff_str_orbit)) ! address of Fortran function to add
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+ call method_table% add_method(" crystallographic_symmetry_get_multip_pos_crys" , & ! method name
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+ " Mutiplicity of an x,y,z point for a given Space Group" , & ! doc-string
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+ METH_VARARGS, & ! this method takes arguments but no keyword arguments
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+ c_funloc(crystallographic_symmetry_get_multip_pos_crys)) ! address of Fortran function to add
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+ call method_table% add_method(" crystallographic_symmetry_get_occ_site" , & ! method name
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+ " Occupancy factor of an x,y,z point for a given Space Group" , & ! doc-string
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+ METH_VARARGS, & ! this method takes arguments but no keyword arguments
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+ c_funloc(crystallographic_symmetry_get_occ_site)) ! address of Fortran function to add
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+
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!- -------------------------
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! IO formats (35)
@@ -1085,8 +1112,11 @@ function init() result(m)
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" Lm_xyz getter" , & ! doc-string
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METH_VARARGS, & ! this method takes arguments but no keyword arguments
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c_funloc(atom_typedef_get_Lm_xyz)) ! address of Fortran function to add
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+
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+
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+
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!- -------------------------
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- ! Reflection Utilities (13 )
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+ ! Reflection Utilities (14 )
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!- -------------------------
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call method_table% add_method(" reflections_utilities_hkl_uni_reflist" , & ! method name
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" Return the list of reflections" , & ! doc-string
@@ -1102,6 +1132,11 @@ function init() result(m)
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" nref getter" , & ! doc-string
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METH_VARARGS, & ! this method takes arguments but no keyword arguments
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c_funloc(reflections_utilities_get_nref)) ! address of Fortran function to add
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+
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+ call method_table% add_method(" reflections_utilities_write_reflist_info" , & ! method name
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+ " print reflist info" , & ! doc-string
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+ METH_VARARGS, & ! this method takes arguments but no keyword arguments
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+ c_funloc(reflections_utilities_write_reflist_info)) ! address of Fortran function to add
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call method_table% add_method(" reflections_utilities_del_reflection" , & ! method name
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" Reflection deallocation" , & ! doc-string
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