Updating cmake and creating API_init

Python_API/Src/CMakeLists.txt

@@ -10,9 +10,11 @@ cmake_minimum_required(VERSION 2.8.0 FATAL_ERROR)
 
 # The project is declared. It is a Fortran project.
 project(Python_API Fortran)
-set(LIBRARY_NAME powder_generation)
-add_library(${LIBRARY_NAME} SHARED Extensions/CFML_API_PowderSimulation.f90 Extensions/powder_generation.f90 Extensions/forpy_mod.f90)
-add_library(form_cif SHARED Extensions/form_CIF.f90 Extensions/forpy_mod.f90)
+set(LIBRARY_NAME crysfml_api)
+add_library(${LIBRARY_NAME} SHARED Extensions/API_init.f90
+                                   Extensions/API_Crystallographic_Symmetry.f90
+                                   Extensions/API_IO_Formats.f90
+                                   Extensions/forpy_mod.f90)
 
 # Forpy must be preprocessed
 set_source_files_properties(forpy_mod.f90 PROPERTIES COMPILE_FLAG "-cpp")
@@ -22,7 +24,6 @@ set_source_files_properties(forpy_mod.f90 PROPERTIES COMPILE_FLAG "-cpp")
 #################################
 # Add a dependency to crysfml_common to keep sure that the crysfml_common library will be built first.
 add_dependencies(${LIBRARY_NAME} crysfml_common)
-add_dependencies(form_cif crysfml_common)
 
 #find_package(Python3 REQUIRED)
 #include_directories(${Python3_INCLUDE_DIRS})
@@ -45,32 +46,24 @@ endif()
 include_directories(${CRYSFML_COMMON_MODULE_DIRECTORY})
 target_link_libraries(${LIBRARY_NAME} crysfml_common)
 target_link_libraries(${LIBRARY_NAME} Python3_LIB)
-target_link_libraries(form_cif crysfml_common)
-target_link_libraries(form_cif Python3_LIB)
 
 #################################
 # Install section
 #################################
-set_target_properties(${LIBRARY_NAME} PROPERTIES PREFIX "" OUTPUT_NAME "powder_generation")
+set_target_properties(${LIBRARY_NAME} PROPERTIES PREFIX "" OUTPUT_NAME ${LIBRARY_NAME})
 if(APPLE)
     set_target_properties(${LIBRARY_NAME} PROPERTIES SUFFIX ".so")
 elseif(WIN32)
     set_target_properties(${LIBRARY_NAME} PROPERTIES SUFFIX ".pyd")
 endif()
 
-set_target_properties(form_cif PROPERTIES PREFIX "" OUTPUT_NAME "crysfml_symmetry")
-if(APPLE)
-    set_target_properties(form_cif PROPERTIES SUFFIX ".so")
-elseif(WIN32)
-    set_target_properties(form_cif PROPERTIES SUFFIX ".pyd")
-endif()
-
 # The rules for installing the library.
 install(DIRECTORY "" DESTINATION ${PYTHON_API_PREFIX}/CFML_api FILES_MATCHING PATTERN "*.py" PATTERN "Extensions" EXCLUDE)
 if(WIN32)
 install(TARGETS ${LIBRARY_NAME} RUNTIME DESTINATION ${PYTHON_API_PREFIX}/CFML_api)
 else()
 install(TARGETS ${LIBRARY_NAME} LIBRARY DESTINATION ${PYTHON_API_PREFIX}/CFML_api)
+install(TARGETS symmetry LIBRARY DESTINATION ${PYTHON_API_PREFIX}/CFML_api)
 install(TARGETS form_cif LIBRARY DESTINATION ${PYTHON_API_PREFIX}/CFML_api)
 endif()
 # Installing example files

Python_API/Src/Extensions/API_init.f90

+! **************************************************************************
+!
+! CrysFML API
+!
+! @file      Src/Extensions/API_Crystallographic_Symmetry.f90
+! @brief     Symmetry groups Fortran binding
+!
+! @homepage  https://code.ill.fr/scientific-software/crysfml
+! @license   GNU LGPL (see LICENSE)
+! @copyright Institut Laue Langevin 2020-now
+! @authors   Scientific Computing Group at ILL (see AUTHORS), based on Elias Rabel work for Forpy
+!
+! **************************************************************************
+
+module API_Crystallographic_Symmetry
+  use forpy_mod
+  use, intrinsic :: iso_c_binding
+  use, intrinsic :: iso_fortran_env 
+  use CFML_Crystallographic_Symmetry, only: Space_Group_Type, set_SpaceGroup, Write_SpaceGroup
+  implicit none
+
+  type Space_Group_Type_p
+     type(Space_Group_Type), pointer :: p
+  end type Space_Group_Type_p
+
+  PRIVATE
+  type(PythonModule), save      :: mod_def
+  type(PythonMethodTable), save :: method_table
+
+CONTAINS
+  ! Initialisation function for Python 3
+  function PyInit_crysfml_symmetry() bind(c, name="PyInit_crysfml_symmetry") result(m)
+    type(c_ptr) :: m
+    m = init()
+  end function PyInit_crysfml_symmetry
+
+  ! Initialisation function for Python 2
+  subroutine init_crysfml_symmetry() bind(c, name="init_crysfml_symmetry")
+    type(c_ptr) :: m
+    m = init()
+  end subroutine init_crysfml_symmetry
+
+  ! Initialisation function
+  function init() result(m)
+    type(c_ptr) :: m
+    integer :: ierror
+    ierror = forpy_initialize()
+    call method_table%init(3)
+    call method_table%add_method("create_space_group", &                  ! method name
+         "Creates the space group", &  !doc-string
+         METH_VARARGS, &                  ! this method takes arguments but no keyword arguments
+         c_funloc(crysfml_symmetry_create_space_group))  ! address of Fortran function to add
+    call method_table%add_method("get_description", &                  ! method name
+         "Return description", &  !doc-string
+         METH_VARARGS, &                  ! this method takes arguments but no keyword arguments
+         c_funloc(crysfml_symmetry_get_description))  ! address of Fortran function to add
+    call method_table%add_method("get_latt_trans", &                  ! method name
+         "Get lattice transformation", &  !doc-string
+         METH_VARARGS, &                  ! this method takes arguments but no keyword arguments
+         c_funloc(crysfml_symmetry_get_latt_trans))  ! address of Fortran function to add
+    m = mod_def%init("crysfml_symmetry", "A Python extension for crysFML symmetry", method_table)
+  end function init
+
+
+
+  ! Implementation of our Python methods
+  function crysfml_symmetry_create_space_group(self_ptr, args_ptr) result(r) bind(c)
+
+    type(c_ptr), value :: self_ptr
+    type(c_ptr), value :: args_ptr
+    type(c_ptr) :: r
+    type(c_ptr) :: c_spgr
+    type(tuple) :: args
+    type(dict) :: retval
+    integer :: num_args
+    integer :: ii
+    integer :: ierror
+    integer :: ci_spgr
+    !
+    type(object)       :: spgr_obj
+    type(list)         :: index_obj
+    character(len=:), allocatable :: spgr
+    type(Space_Group_type_p) :: spgr_p
+    integer :: spgr_p12(12)
+
+    r = C_NULL_PTR   ! in case of an exception return C_NULL_PTR
+    ! use unsafe_cast_from_c_ptr to cast from c_ptr to tuple
+    call unsafe_cast_from_c_ptr(args, args_ptr)
+    ! Check if the arguments are OK
+    ierror = args%len(num_args)    ! we should also check ierror, but this example does not do complete error checking for simplicity
+    if (num_args /= 1) then
+       call raise_exception(TypeError, "square expects exactly 1 argument")
+       call args%destroy
+       return
+    endif
+    ierror = args%getitem(spgr_obj, 0)
+    ierror = cast_nonstrict(spgr, spgr_obj)
+
+    !
+    allocate(spgr_p%p)
+    call set_spacegroup(spgr,spgr_p%p)
+    spgr_p12 = transfer(spgr_p, spgr_p12)
+    ierror = list_create(index_obj)
+    do ii=1,12
+       ierror = index_obj%append(spgr_p12(ii))
+    end do
+
+    !
+    ierror = dict_create(retval)
+    ierror = retval%setitem("Index", index_obj)
+    r = retval%get_c_ptr()
+
+  end function crysfml_symmetry_create_space_group
+
+  subroutine get_object_from_arg(args, spgr_p)
+    type(tuple) :: args
+    type(object) :: arg_obj
+    type(list) :: arg_list
+    integer :: spgr_p12(12)
+    type(Space_Group_type_p), intent(out) :: spgr_p
+
+    integer :: ierror
+    integer :: ii
+    type(object) :: t
+
+    ierror = args%getitem(arg_obj, 0)
+    ierror = cast(arg_list, arg_obj)
+    do ii=1,12
+       ierror = arg_list%getitem(t, ii-1)
+       ierror = cast(spgr_p12(ii), t)
+    enddo
+    spgr_p = transfer(spgr_p12, spgr_p)
+
+  end subroutine get_object_from_arg
+
+  function crysfml_symmetry_get_description(self_ptr, args_ptr) result(r) bind(c)
+
+    type(c_ptr), value :: self_ptr
+    type(c_ptr), value :: args_ptr
+    type(c_ptr) :: r
+    type(tuple) :: args
+    type(dict) :: retval
+    integer :: num_args
+    integer :: ierror
+    type(Space_Group_type_p) :: spgr_p
+
+    r = C_NULL_PTR   ! in case of an exception return C_NULL_PTR
+    ! use unsafe_cast_from_c_ptr to cast from c_ptr to tuple
+    call unsafe_cast_from_c_ptr(args, args_ptr)
+    ! Check if the arguments are OK
+    ierror = args%len(num_args)    ! we should also check ierror, but this example does not do complete error checking for simplicity
+    if (num_args /= 1) then
+       call raise_exception(TypeError, "square expects exactly 1 argument")
+       call args%destroy
+       return
+    endif
+
+    !
+    call get_object_from_arg(args, spgr_p)
+
+    !
+    call Write_SpaceGroup(spgr_p%p, full=.true.)
+
+    !
+    ierror = dict_create(retval)
+    r = retval%get_c_ptr()
+
+  end function crysfml_symmetry_get_description
+
+  function crysfml_symmetry_get_latt_trans(self_ptr, args_ptr) result(r) bind(c)
+
+    type(c_ptr), value :: self_ptr
+    type(c_ptr), value :: args_ptr
+    type(c_ptr) :: r
+    type(tuple) :: args
+    type(dict) :: retval
+    integer :: num_args
+    integer :: ierror
+    type(Space_Group_type_p) :: spgr_p
+
+    type(ndarray) :: latt_object
+
+    r = C_NULL_PTR   ! in case of an exception return C_NULL_PTR
+    ! use unsafe_cast_from_c_ptr to cast from c_ptr to tuple
+    call unsafe_cast_from_c_ptr(args, args_ptr)
+    ! Check if the arguments are OK
+    ierror = args%len(num_args)    ! we should also check ierror, but this example does not do complete error checking for simplicity
+    if (num_args /= 1) then
+       call raise_exception(TypeError, "square expects exactly 1 argument")
+       call args%destroy
+       return
+    endif
+
+    !
+    call get_object_from_arg(args, spgr_p)
+
+    !
+    write(*,*) spgr_p%p%Latt_trans
+    ierror = ndarray_create(latt_object, spgr_p%p%Latt_trans)
+
+    !
+    ierror = dict_create(retval)
+    ierror = retval%setitem("Array", latt_object)
+    r = retval%get_c_ptr()
+
+
+  end function crysfml_symmetry_get_latt_trans
+
+
+end module API_Crystallographic_Symmetry