471 lines
14 KiB
Fortran
471 lines
14 KiB
Fortran
FUNCTION f_lammps_version() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_version
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f_lammps_version = lmp%version()
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END FUNCTION f_lammps_version
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FUNCTION f_lammps_os_info(ptr) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_char, c_int, c_size_t, &
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C_F_POINTER
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp, c_strlen
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IMPLICIT NONE
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TYPE(c_ptr), INTENT(IN), VALUE :: ptr
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INTEGER(c_int) :: f_lammps_os_info
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CHARACTER(LEN=:), ALLOCATABLE :: string, os_info
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CHARACTER(LEN=1, KIND=c_char), POINTER :: C_string(:)
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INTEGER(c_size_t) :: length, i
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length = c_strlen(ptr)
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CALL C_F_POINTER(ptr, C_string, [length])
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ALLOCATE(CHARACTER(LEN=length) :: string)
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DO i = 1, length
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string(i:i) = C_string(i)
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END DO
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ALLOCATE(CHARACTER(LEN=1000) :: os_info)
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CALL lmp%get_os_info(os_info)
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os_info = TRIM(os_info)
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IF (os_info(1:length) == string) THEN
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f_lammps_os_info = 1_c_int
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ELSE
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f_lammps_os_info = 0_c_int
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END IF
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END FUNCTION f_lammps_os_info
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FUNCTION f_lammps_mpi_support() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_mpi_support
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IF (lmp%config_has_mpi_support()) THEN
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f_lammps_mpi_support = 1_c_int
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ELSE
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f_lammps_mpi_support = 0_c_int
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END IF
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END FUNCTION f_lammps_mpi_support
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FUNCTION f_lammps_gzip_support() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_gzip_support
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IF (lmp%config_has_gzip_support()) THEN
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f_lammps_gzip_support = 1_c_int
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ELSE
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f_lammps_gzip_support = 0_c_int
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END IF
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END FUNCTION f_lammps_gzip_support
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FUNCTION f_lammps_png_support() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_png_support
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IF (lmp%config_has_png_support()) THEN
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f_lammps_png_support = 1_c_int
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ELSE
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f_lammps_png_support = 0_c_int
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END IF
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END FUNCTION f_lammps_png_support
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FUNCTION f_lammps_jpeg_support() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_jpeg_support
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IF (lmp%config_has_jpeg_support()) THEN
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f_lammps_jpeg_support = 1_c_int
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ELSE
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f_lammps_jpeg_support = 0_c_int
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END IF
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END FUNCTION f_lammps_jpeg_support
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FUNCTION f_lammps_ffmpeg_support() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_ffmpeg_support
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IF (lmp%config_has_ffmpeg_support()) THEN
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f_lammps_ffmpeg_support = 1_c_int
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ELSE
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f_lammps_ffmpeg_support = 0_c_int
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END IF
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END FUNCTION f_lammps_ffmpeg_support
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FUNCTION f_lammps_has_exceptions() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_has_exceptions
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IF (lmp%config_has_exceptions()) THEN
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f_lammps_has_exceptions = 1_c_int
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ELSE
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f_lammps_has_exceptions = 0_c_int
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END IF
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END FUNCTION f_lammps_has_exceptions
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FUNCTION f_lammps_has_package(Cname) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_size_t, c_ptr, c_char, &
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C_F_POINTER
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp, c_strlen
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IMPLICIT NONE
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TYPE(c_ptr), VALUE :: Cname
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INTEGER(c_int) :: f_lammps_has_package
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CHARACTER(LEN=1,KIND=c_char), DIMENSION(:), POINTER :: Fname
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CHARACTER(LEN=:), ALLOCATABLE :: name
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INTEGER(c_size_t) :: length, i
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length = c_strlen(Cname)
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CALL C_F_POINTER(Cname, Fname, [length])
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ALLOCATE(CHARACTER(LEN=length) :: name)
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DO i = 1, length
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name(i:i) = Fname(i)
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END DO
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IF (lmp%config_has_package(name)) THEN
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f_lammps_has_package = 1_c_int
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ELSE
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f_lammps_has_package = 0_c_int
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END IF
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END FUNCTION f_lammps_has_package
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FUNCTION f_lammps_package_count() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_package_count
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f_lammps_package_count = lmp%config_package_count()
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END FUNCTION f_lammps_package_count
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FUNCTION f_lammps_package_name(idx) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_null_ptr, c_int
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USE keepstuff, ONLY : lmp, f2c_string
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IMPLICIT NONE
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INTEGER(c_int), VALUE :: idx
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TYPE(c_ptr) :: f_lammps_package_name
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CHARACTER(LEN=80) :: buffer
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CALL lmp%config_package_name(idx, buffer)
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IF (LEN_TRIM(buffer) > 0) THEN
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f_lammps_package_name = f2c_string(buffer)
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ELSE
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f_lammps_package_name = c_null_ptr
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END IF
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END FUNCTION f_lammps_package_name
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FUNCTION f_lammps_installed_packages(idx) BIND(C) RESULT(package)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_ptr, c_null_ptr
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USE keepstuff, ONLY : lmp, f2c_string
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: idx
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TYPE(c_ptr) :: package
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CHARACTER(LEN=:), DIMENSION(:), ALLOCATABLE :: all_packages
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CALL lmp%installed_packages(all_packages)
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IF (idx > SIZE(all_packages) .OR. idx <= 0) THEN
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package = c_null_ptr
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ELSE
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package = f2c_string(all_packages(idx))
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END IF
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END FUNCTION f_lammps_installed_packages
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FUNCTION f_lammps_config_accelerator(package, category, setting) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_ptr, c_size_t, c_char, &
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C_F_POINTER
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USE keepstuff, ONLY : lmp, c_strlen
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USE LIBLAMMPS
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IMPLICIT NONE
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TYPE(c_ptr), VALUE :: package, category, setting
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INTEGER(c_int) :: f_lammps_config_accelerator
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INTEGER(c_size_t) :: len_package, len_category, len_setting, i
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CHARACTER(LEN=1,KIND=c_char), POINTER :: Cpackage(:),Ccategory(:),Csetting(:)
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CHARACTER(LEN=:), ALLOCATABLE :: Fpackage, Fcategory, Fsetting
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LOGICAL :: configured
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len_package = c_strlen(package)
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len_category = c_strlen(category)
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len_setting = c_strlen(setting)
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ALLOCATE(CHARACTER(LEN=len_package) :: Fpackage)
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ALLOCATE(CHARACTER(LEN=len_category) :: Fcategory)
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ALLOCATE(CHARACTER(LEN=len_setting) :: Fsetting)
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CALL C_F_POINTER(package, Cpackage, [len_package])
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CALL C_F_POINTER(category, Ccategory, [len_category])
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CALL C_F_POINTER(setting, Csetting, [len_setting])
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DO i = 1, len_package
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Fpackage(i:i) = Cpackage(i)
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END DO
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DO i = 1, len_category
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Fcategory(i:i) = Ccategory(i)
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END DO
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DO i = 1, len_setting
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Fsetting(i:i) = Csetting(i)
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END DO
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configured = lmp%config_accelerator(Fpackage, Fcategory, Fsetting)
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IF (configured) THEN
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f_lammps_config_accelerator = 1_c_int
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ELSE
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f_lammps_config_accelerator = 0_c_int
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END IF
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END FUNCTION f_lammps_config_accelerator
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FUNCTION f_lammps_has_gpu() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_has_gpu
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IF (lmp%has_gpu_device()) THEN
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f_lammps_has_gpu = 1_c_int
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ELSE
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f_lammps_has_gpu = 0_c_int
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END IF
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END FUNCTION f_lammps_has_gpu
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FUNCTION f_lammps_get_gpu_info(buf_size) RESULT(info) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_size_t, c_ptr
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USE keepstuff, ONLY : lmp, f2c_string
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IMPLICIT NONE
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INTEGER(c_size_t), VALUE :: buf_size
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TYPE(c_ptr) :: info
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CHARACTER(LEN=buf_size) :: string
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CALL lmp%get_gpu_device_info(string)
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info = f2c_string(string)
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END FUNCTION f_lammps_get_gpu_info
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FUNCTION f_lammps_has_style(Ccategory, Cname) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_size_t, c_ptr, c_char, c_int, &
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C_F_POINTER
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USE keepstuff, ONLY : lmp, c_strlen
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IMPLICIT NONE
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TYPE(c_ptr), INTENT(IN), VALUE :: Ccategory, Cname
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INTEGER(c_int) :: f_lammps_has_style
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CHARACTER(LEN=1,KIND=c_char), DIMENSION(:), POINTER :: Fcategory, Fname
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INTEGER(c_size_t) :: category_len, name_len, i
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CHARACTER(LEN=:), ALLOCATABLE :: category, name
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category_len = c_strlen(Ccategory)
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name_len = c_strlen(Cname)
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CALL C_F_POINTER(Ccategory, Fcategory, [category_len])
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CALL C_F_POINTER(Cname, Fname, [name_len])
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ALLOCATE(CHARACTER(LEN=category_len) :: category)
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ALLOCATE(CHARACTER(LEN=name_len) :: name)
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DO i = 1, category_len
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category(i:i) = Fcategory(i)
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END DO
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DO i = 1, name_len
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name(i:i) = Fname(i)
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END DO
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IF (lmp%has_style(category, name)) THEN
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f_lammps_has_style = 1_c_int
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ELSE
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f_lammps_has_style = 0_c_int
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END IF
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END FUNCTION f_lammps_has_style
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FUNCTION f_lammps_style_count(ptr) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_char, c_size_t, &
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C_F_POINTER
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp, c_strlen
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IMPLICIT NONE
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TYPE(c_ptr), VALUE :: ptr
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INTEGER(c_int) :: f_lammps_style_count
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CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: C_category
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INTEGER(c_size_t) :: length, i
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CHARACTER(LEN=:), ALLOCATABLE :: category
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length = c_strlen(ptr)
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CALL C_F_POINTER(ptr, C_category, [length])
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ALLOCATE(CHARACTER(LEN=length) :: category)
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DO i = 1, length
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category(i:i) = C_category(i)
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END DO
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f_lammps_style_count = lmp%style_count(category)
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END FUNCTION f_lammps_style_count
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FUNCTION f_lammps_style_name(category_ptr, idx) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_char, c_size_t, &
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C_F_POINTER
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp, c_strlen, f2c_string
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IMPLICIT NONE
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TYPE(c_ptr), INTENT(IN), VALUE :: category_ptr
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INTEGER(c_int), INTENT(IN), VALUE :: idx
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TYPE(c_ptr) :: f_lammps_style_name
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CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: C_category
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INTEGER(c_size_t) :: length, i
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CHARACTER(LEN=:), ALLOCATABLE :: category
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CHARACTER(LEN=100) :: buffer
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length = c_strlen(category_ptr)
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CALL C_F_POINTER(category_ptr, C_category, [length])
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ALLOCATE(CHARACTER(LEN=length) :: category)
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DO i = 1, length
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category(i:i) = C_category(i)
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END DO
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CALL lmp%style_name(category, idx, buffer)
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f_lammps_style_name = f2c_string(buffer)
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END FUNCTION f_lammps_style_name
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SUBROUTINE f_setup_has_id() BIND(C)
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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CHARACTER(LEN=100), DIMENSION(14), PARAMETER :: setup_commands = &
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[CHARACTER(LEN=100) :: 'units lj', &
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'region simbox block 0 2 0 3 0 4 units box', &
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'create_box 1 simbox', &
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'create_atoms 1 single 0.01 0.01 0.01 units box', &
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'create_atoms 1 single 1.0 1.0 1.0 units box', &
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'pair_style lj/cut 2.5', &
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'pair_coeff * * 1.0 1.0', &
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'mass * 1.0', &
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'compute COM all com', &
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'dump 1 all atom 1000 dump.tmp', &
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'fix 1 all nve', &
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'group one id 1', &
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'variable pi equal acos(-1)', &
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'run 0' &
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]
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CALL lmp%commands_list(setup_commands)
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END SUBROUTINE
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FUNCTION f_lammps_has_id(Ccategory, Cname) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_size_t, c_char, &
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C_F_POINTER
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USE keepstuff, ONLY : lmp, c_strlen
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IMPLICIT NONE
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TYPE(c_ptr), VALUE :: Ccategory, Cname
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INTEGER(c_int) :: f_lammps_has_id
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INTEGER(c_size_t) :: len_cat, len_name, i
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CHARACTER(LEN=:), ALLOCATABLE :: category, name
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CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: Fcategory, Fname
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LOGICAL :: has_id
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len_cat = c_strlen(Ccategory)
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len_name = c_strlen(Cname)
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CALL C_F_POINTER(Ccategory, Fcategory, [len_cat])
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CALL C_F_POINTER(Cname, Fname, [len_name])
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ALLOCATE(CHARACTER(LEN=len_cat) :: category)
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ALLOCATE(CHARACTER(LEN=len_name) :: name)
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DO i = 1, len_cat
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category(i:i) = Fcategory(i)
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END DO
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DO i = 1, len_name
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name(i:i) = Fname(i)
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END DO
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has_id = lmp%has_id(category, name)
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IF (has_id) THEN
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f_lammps_has_id = 1_c_int
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ELSE
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f_lammps_has_id = 0_c_int
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END IF
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END FUNCTION f_lammps_has_id
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FUNCTION f_lammps_id_count(Ccategory) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_size_t, c_char, &
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C_F_POINTER
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USE keepstuff, ONLY : lmp, c_strlen
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IMPLICIT NONE
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TYPE(c_ptr), VALUE :: Ccategory
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INTEGER(c_int) :: f_lammps_id_count
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INTEGER(c_size_t) :: len_cat, i
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CHARACTER(LEN=:), ALLOCATABLE :: category
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CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: Fcategory
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len_cat = c_strlen(Ccategory)
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CALL C_F_POINTER(Ccategory, Fcategory, [len_cat])
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ALLOCATE(CHARACTER(LEN=len_cat) :: category)
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DO i = 1, len_cat
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category(i:i) = Fcategory(i)
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END DO
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f_lammps_id_count = lmp%id_count(category)
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END FUNCTION f_lammps_id_count
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FUNCTION f_lammps_id_name(Ccategory, idx) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_size_t, c_char, &
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C_F_POINTER
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USE keepstuff, ONLY : lmp, c_strlen, f2c_string
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IMPLICIT NONE
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TYPE(c_ptr), VALUE :: Ccategory
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INTEGER(c_int), VALUE :: idx
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TYPE(c_ptr) :: f_lammps_id_name
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INTEGER(c_size_t) :: len_cat, i
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CHARACTER(LEN=:), ALLOCATABLE :: category
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CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: Fcategory
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CHARACTER(LEN=100) :: buffer
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len_cat = c_strlen(Ccategory)
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CALL C_F_POINTER(Ccategory, Fcategory, [len_cat])
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ALLOCATE(CHARACTER(LEN=len_cat) :: category)
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DO i = 1, len_cat
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category(i:i) = Fcategory(i)
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|
END DO
|
|
CALL lmp%id_name(category, idx, buffer)
|
|
f_lammps_id_name = f2c_string(buffer)
|
|
END FUNCTION f_lammps_id_name
|
|
|
|
FUNCTION f_lammps_plugin_count() BIND(C)
|
|
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
|
|
USE keepstuff, ONLY : lmp
|
|
INTEGER(c_int) :: f_lammps_plugin_count
|
|
|
|
f_lammps_plugin_count = lmp%plugin_count();
|
|
END FUNCTION f_lammps_plugin_count
|
|
|
|
FUNCTION f_lammps_plugin_name(idx, Cstyle, Cname) BIND(C)
|
|
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_int, c_size_t, c_char, &
|
|
C_F_POINTER
|
|
USE keepstuff, ONLY : lmp, c_strlen, f2c_string
|
|
IMPLICIT NONE
|
|
INTEGER(c_int), INTENT(IN), VALUE :: idx
|
|
TYPE(c_ptr), INTENT(IN), VALUE :: Cstyle, Cname
|
|
CHARACTER(LEN=1, KIND=c_char), DIMENSION(:), POINTER :: Fstyle, Fname
|
|
INTEGER(c_int) :: f_lammps_plugin_name
|
|
CHARACTER(LEN=100) :: style, name
|
|
INTEGER(c_size_t) :: len_style, len_name, i
|
|
LOGICAL :: all_are_identical
|
|
|
|
CALL lmp%plugin_name(idx, style, name)
|
|
len_style = c_strlen(Cstyle)
|
|
len_name = c_strlen(Cname)
|
|
CALL C_F_POINTER(Cstyle, Fstyle, [len_style])
|
|
CALL C_F_POINTER(Cname, Fname, [len_name])
|
|
all_are_identical = .TRUE.
|
|
DO i = 1, len_style
|
|
all_are_identical = all_are_identical .AND. (style(i:i) == Fstyle(i))
|
|
END DO
|
|
DO i = 1, len_name
|
|
all_are_identical = all_are_identical .AND. (name(i:i) == Fname(i))
|
|
END DO
|
|
IF (all_are_identical) THEN
|
|
f_lammps_plugin_name = 1_c_int
|
|
ELSE
|
|
f_lammps_plugin_name = 0_c_int
|
|
END IF
|
|
END FUNCTION f_lammps_plugin_name
|