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