lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

make capitalization and whitespace fortran coding style more consistent

This commit is contained in:
Axel Kohlmeyer 2022-10-03 23:49:17 -04:00
parent 647c5e3572
commit 4e9b97d5cb
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
10 changed files with 449 additions and 444 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

63
fortran/lammps.f90
View File

@ -483,10 +483,10 @@ MODULE LIBLAMMPS
END FUNCTION lammps_version
SUBROUTINE lammps_get_os_info(buffer, buf_size) BIND(C)
IMPORT :: C_ptr, C_int
IMPORT :: c_ptr, c_int
IMPLICIT NONE
TYPE(C_ptr), VALUE :: buffer
INTEGER(C_int), VALUE :: buf_size
TYPE(c_ptr), VALUE :: buffer
INTEGER(c_int), VALUE :: buf_size
END SUBROUTINE lammps_get_os_info
FUNCTION lammps_config_has_mpi_support() BIND(C)
@ -526,24 +526,24 @@ MODULE LIBLAMMPS
END FUNCTION lammps_config_has_exceptions
FUNCTION lammps_config_has_package(name) BIND(C)
IMPORT :: C_int, C_ptr
IMPORT :: c_int, c_ptr
IMPLICIT NONE
TYPE(C_ptr), VALUE :: name
TYPE(c_ptr), VALUE :: name
INTEGER(c_int) :: lammps_config_has_package
END FUNCTION lammps_config_has_package
FUNCTION lammps_config_package_count() BIND(C)
IMPORT :: C_int
IMPORT :: c_int
IMPLICIT NONE
INTEGER(C_int) :: lammps_config_package_count
INTEGER(c_int) :: lammps_config_package_count
END FUNCTION lammps_config_package_count
FUNCTION lammps_config_package_name(idx, buffer, buf_size) BIND(C)
IMPORT :: C_int, C_ptr
IMPORT :: c_int, c_ptr
IMPLICIT NONE
INTEGER(C_int) :: lammps_config_package_name
INTEGER(C_int), VALUE :: idx, buf_size
TYPE(C_ptr), VALUE :: buffer
INTEGER(c_int) :: lammps_config_package_name
INTEGER(c_int), VALUE :: idx, buf_size
TYPE(c_ptr), VALUE :: buffer
END FUNCTION lammps_config_package_name
!LOGICAL FUNCTION lammps_config_accelerator
@ -551,10 +551,10 @@ MODULE LIBLAMMPS
!SUBROUTINE lammps_get_gpu_device
!LOGICAL FUNCTION lammps_has_id
!INTEGER(C_int) FUNCTION lammps_id_count
!INTEGER(c_int) FUNCTION lammps_id_count
!SUBROUTINE lammps_id_name
!INTEGER(C_int) FUNCTION lammps_plugin_count
!INTEGER(c_int) FUNCTION lammps_plugin_count
!SUBROUTINE lammps_plugin_name
!Both of these use LAMMPS_BIGBIG
@ -572,9 +572,9 @@ MODULE LIBLAMMPS
!SUBROUTINE lammps_fix_external_set_vector
SUBROUTINE lammps_flush_buffers(handle) BIND(C)
IMPORT :: C_ptr
IMPORT :: c_ptr
IMPLICIT NONE
TYPE(C_ptr), VALUE :: handle
TYPE(c_ptr), VALUE :: handle
END SUBROUTINE lammps_flush_buffers
FUNCTION lammps_malloc(size) BIND(C, name='malloc')
@ -602,7 +602,7 @@ MODULE LIBLAMMPS
TYPE(c_ptr), VALUE :: handle
END SUBROUTINE lammps_force_timeout
INTEGER(C_int) FUNCTION lammps_has_error(handle) BIND(C)
INTEGER(c_int) FUNCTION lammps_has_error(handle) BIND(C)
IMPORT :: c_ptr, c_int
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle
@ -758,7 +758,7 @@ CONTAINS
REAL(c_double) FUNCTION lmp_get_thermo(self,name)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*) :: name
TYPE(C_ptr) :: Cname
TYPE(c_ptr) :: Cname
Cname = f2c_string(name)
lmp_get_thermo = lammps_get_thermo(self%handle, Cname)
@ -771,7 +771,7 @@ CONTAINS
REAL(c_double), INTENT(OUT), TARGET, OPTIONAL :: boxlo(3), boxhi(3)
REAL(c_double), INTENT(OUT), TARGET, OPTIONAL :: xy, yz, xz
LOGICAL, INTENT(OUT), OPTIONAL :: pflags(3), boxflag
INTEGER(c_int), TARGET :: C_pflags(3), C_boxflag
INTEGER(c_int), TARGET :: c_pflags(3), c_boxflag
TYPE(c_ptr) :: ptr(7)
ptr = c_null_ptr
@ -780,18 +780,18 @@ CONTAINS
IF (PRESENT(xy)) ptr(3) = C_LOC(xy)
IF (PRESENT(yz)) ptr(4) = C_LOC(yz)
IF (PRESENT(xz)) ptr(5) = C_LOC(xz)
IF ( PRESENT(pflags) ) ptr(6) = C_LOC(C_pflags(1))
IF ( PRESENT(boxflag) ) ptr(7) = C_LOC(C_boxflag)
IF (PRESENT(pflags)) ptr(6) = C_LOC(c_pflags(1))
IF (PRESENT(boxflag)) ptr(7) = C_LOC(c_boxflag)
CALL lammps_extract_box(self%handle, ptr(1), ptr(2), ptr(3), ptr(4), &
ptr(5), ptr(6), ptr(7))
IF ( PRESENT(pflags) ) pflags = ( C_pflags /= 0_C_int )
IF ( PRESENT(boxflag) ) boxflag = ( C_boxflag /= 0_C_int )
IF (PRESENT(pflags)) pflags = (c_pflags /= 0_c_int)
IF (PRESENT(boxflag)) boxflag = (c_boxflag /= 0_c_int)
END SUBROUTINE lmp_extract_box
! equivalent function to lammps_reset_box
SUBROUTINE lmp_reset_box(self, boxlo, boxhi, xy, yz, xz)
CLASS(lammps), INTENT(IN) :: self
REAL(C_double), INTENT(IN) :: boxlo(3), boxhi(3), xy, yz, xz
REAL(c_double), INTENT(IN) :: boxlo(3), boxhi(3), xy, yz, xz
CALL lammps_reset_box(self%handle, boxlo, boxhi, xy, yz, xz)
END SUBROUTINE lmp_reset_box
@ -1163,8 +1163,7 @@ CONTAINS
variable_data%datatype = DATA_DOUBLE_1D
length = lmp_extract_setting(self, 'nlocal')
CALL C_F_POINTER(Cptr, double_vec, [length])
IF ( ALLOCATED(variable_data%r64_vec) ) &
DEALLOCATE(variable_data%r64_vec)
IF (ALLOCATED(variable_data%r64_vec)) DEALLOCATE(variable_data%r64_vec)
ALLOCATE(variable_data%r64_vec(length))
variable_data%r64_vec = double_vec
CALL lammps_free(Cptr)
@ -1209,7 +1208,7 @@ CONTAINS
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: name, str
INTEGER :: err
TYPE(C_ptr) :: Cstr, Cname
TYPE(c_ptr) :: Cstr, Cname
Cstr = f2c_string(str)
Cname = f2c_string(name)
@ -1266,7 +1265,7 @@ CONTAINS
TYPE(c_ptr) :: Cdata, Cname
INTEGER(c_int) :: natoms
INTEGER(c_int), PARAMETER :: Ctype = 1_c_int
REAL(C_double) :: dnatoms
REAL(c_double) :: dnatoms
CHARACTER(LEN=100) :: error_msg
IF (count /= 1 .AND. count /= 3) THEN
@ -1300,7 +1299,7 @@ CONTAINS
TYPE(c_ptr) :: Cdata, Cname
INTEGER(c_int) :: natoms
INTEGER(c_int), PARAMETER :: Ctype = 0_c_int
REAL(C_double) :: dnatoms
REAL(c_double) :: dnatoms
CHARACTER(LEN=100) :: error_msg
IF (count /= 1 .AND. count /= 3) THEN
@ -1335,7 +1334,7 @@ CONTAINS
TYPE(c_ptr) :: Cdata, Cname
INTEGER(c_int) :: natoms
INTEGER(c_int), PARAMETER :: Ctype = 1_c_int
REAL(C_double) :: dnatoms
REAL(c_double) :: dnatoms
CHARACTER(LEN=100) :: error_msg
IF (count /= 1 .AND. count /= 3) THEN
@ -1557,7 +1556,7 @@ CONTAINS
buf_size = LEN(buffer)
CALL lammps_get_os_info(ptr, buf_size)
DO i=1,buf_size
IF ( Cbuffer(i) == C_NULL_CHAR ) EXIT
IF (Cbuffer(i) == c_null_char) EXIT
buffer(i:i) = Cbuffer(i)
END DO
END SUBROUTINE lmp_get_os_info
@ -1580,7 +1579,7 @@ CONTAINS
! equivalent function to lammps_config_has_png_support
LOGICAL FUNCTION lmp_config_has_png_support()
INTEGER(C_int) :: has_png_support
INTEGER(c_int) :: has_png_support
has_png_support = lammps_config_has_png_support()
lmp_config_has_png_support = (has_png_support /= 0_c_int)
@ -1675,7 +1674,7 @@ CONTAINS
LOGICAL FUNCTION lmp_is_running(self)
CLASS(lammps), INTENT(IN) :: self
lmp_is_running = ( lammps_is_running(self%handle) /= 0_C_int )
lmp_is_running = (lammps_is_running(self%handle) /= 0_c_int)
END FUNCTION lmp_is_running
! equivalent function to lammps_force_timeout

54
unittest/fortran/test_fortran_extract_atom.f90
View File

@ -33,90 +33,90 @@ SUBROUTINE f_lammps_setup_extract_atom () BIND(C)
END SUBROUTINE f_lammps_setup_extract_atom
FUNCTION f_lammps_extract_atom_mass() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL(C_double) :: f_lammps_extract_atom_mass
REAL(C_double), DIMENSION(:), POINTER :: mass => NULL()
REAL(c_double) :: f_lammps_extract_atom_mass
REAL(c_double), DIMENSION(:), POINTER :: mass => NULL()
mass = lmp%extract_atom('mass')
f_lammps_extract_atom_mass = mass(1)
END FUNCTION f_lammps_extract_atom_mass
FUNCTION f_lammps_extract_atom_tag_int(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
INTEGER(C_int) :: f_lammps_extract_atom_tag_int
INTEGER(C_int), DIMENSION(:), POINTER :: tag => NULL()
INTEGER(c_int), INTENT(IN), VALUE :: i
INTEGER(c_int) :: f_lammps_extract_atom_tag_int
INTEGER(c_int), DIMENSION(:), POINTER :: tag => NULL()
tag = lmp%extract_atom('id')
f_lammps_extract_atom_tag_int = tag(i)
END FUNCTION f_lammps_extract_atom_tag_int
FUNCTION f_lammps_extract_atom_tag_int64(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int64_t
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int64_t), INTENT(IN), VALUE :: i
INTEGER(C_int64_t) :: f_lammps_extract_atom_tag_int64
INTEGER(C_int64_t), DIMENSION(:), POINTER :: tag => NULL()
INTEGER(c_int64_t), INTENT(IN), VALUE :: i
INTEGER(c_int64_t) :: f_lammps_extract_atom_tag_int64
INTEGER(c_int64_t), DIMENSION(:), POINTER :: tag => NULL()
tag = lmp%extract_atom('id')
f_lammps_extract_atom_tag_int64 = tag(i)
END FUNCTION f_lammps_extract_atom_tag_int64
FUNCTION f_lammps_extract_atom_type(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
INTEGER(C_int) :: f_lammps_extract_atom_type
INTEGER(C_int), DIMENSION(:), POINTER :: atype => NULL()
INTEGER(c_int), INTENT(IN), VALUE :: i
INTEGER(c_int) :: f_lammps_extract_atom_type
INTEGER(c_int), DIMENSION(:), POINTER :: atype => NULL()
atype = lmp%extract_atom('type')
f_lammps_extract_atom_type = atype(i)
END FUNCTION f_lammps_extract_atom_type
FUNCTION f_lammps_extract_atom_mask(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
INTEGER(C_int) :: f_lammps_extract_atom_mask
INTEGER(C_int), DIMENSION(:), POINTER :: mask => NULL()
INTEGER(c_int), INTENT(IN), VALUE :: i
INTEGER(c_int) :: f_lammps_extract_atom_mask
INTEGER(c_int), DIMENSION(:), POINTER :: mask => NULL()
mask = lmp%extract_atom('mask')
f_lammps_extract_atom_mask = mask(i)
END FUNCTION f_lammps_extract_atom_mask
SUBROUTINE f_lammps_extract_atom_x(i, x) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
REAL(C_double), DIMENSION(3) :: x
REAL(C_double), DIMENSION(:,:), POINTER :: xptr => NULL()
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double), DIMENSION(3) :: x
REAL(c_double), DIMENSION(:,:), POINTER :: xptr => NULL()
xptr = lmp%extract_atom('x')
x = xptr(:,i)
END SUBROUTINE f_lammps_extract_atom_x
SUBROUTINE f_lammps_extract_atom_v(i, v) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
REAL(C_double), DIMENSION(3) :: v
REAL(C_double), DIMENSION(:,:), POINTER :: vptr => NULL()
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double), DIMENSION(3) :: v
REAL(c_double), DIMENSION(:,:), POINTER :: vptr => NULL()
vptr = lmp%extract_atom('v')
v = vptr(:,i)

46
unittest/fortran/test_fortran_extract_compute.f90
View File

@ -43,90 +43,90 @@ SUBROUTINE f_lammps_setup_extract_compute () BIND(C)
END SUBROUTINE f_lammps_setup_extract_compute
FUNCTION f_lammps_extract_compute_peratom_vector(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
REAL(C_double) :: f_lammps_extract_compute_peratom_vector
REAL(C_double), DIMENSION(:), POINTER :: vector => NULL()
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_extract_compute_peratom_vector
REAL(c_double), DIMENSION(:), POINTER :: vector => NULL()
vector = lmp%extract_compute('peratompe', lmp%style%atom, lmp%type%vector)
f_lammps_extract_compute_peratom_vector = vector(i)
END FUNCTION f_lammps_extract_compute_peratom_vector
FUNCTION f_lammps_extract_compute_peratom_array(i,j) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i, j
REAL(C_double) :: f_lammps_extract_compute_peratom_array
REAL(C_double), DIMENSION(:,:), POINTER :: array => NULL()
INTEGER(c_int), INTENT(IN), VALUE :: i, j
REAL(c_double) :: f_lammps_extract_compute_peratom_array
REAL(c_double), DIMENSION(:,:), POINTER :: array => NULL()
array = lmp%extract_compute('stress', lmp%style%atom, lmp%type%array)
f_lammps_extract_compute_peratom_array = array(i,j)
END FUNCTION f_lammps_extract_compute_peratom_array
FUNCTION f_lammps_extract_compute_global_scalar() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL(C_double) :: f_lammps_extract_compute_global_scalar
REAL(C_double), POINTER :: scalar
REAL(c_double) :: f_lammps_extract_compute_global_scalar
REAL(c_double), POINTER :: scalar
scalar = lmp%extract_compute('totalpe', lmp%style%global, lmp%type%scalar)
f_lammps_extract_compute_global_scalar = scalar
END FUNCTION f_lammps_extract_compute_global_scalar
FUNCTION f_lammps_extract_compute_global_vector(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(C_double) :: f_lammps_extract_compute_global_vector
REAL(C_double), DIMENSION(:), POINTER :: vector
REAL(c_double) :: f_lammps_extract_compute_global_vector
REAL(c_double), DIMENSION(:), POINTER :: vector
vector = lmp%extract_compute('COM', lmp%style%global, lmp%type%vector)
f_lammps_extract_compute_global_vector = vector(i)
END FUNCTION f_lammps_extract_compute_global_vector
FUNCTION f_lammps_extract_compute_global_array(i,j) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i, j
REAL(C_double) :: f_lammps_extract_compute_global_array
REAL(C_double), DIMENSION(:,:), POINTER :: array
REAL(c_double) :: f_lammps_extract_compute_global_array
REAL(c_double), DIMENSION(:,:), POINTER :: array
array = lmp%extract_compute('RDF', lmp%style%global, lmp%type%array)
f_lammps_extract_compute_global_array = array(i,j)
END FUNCTION f_lammps_extract_compute_global_array
FUNCTION f_lammps_extract_compute_local_vector(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(C_double) :: f_lammps_extract_compute_local_vector
REAL(C_double), DIMENSION(:), POINTER :: vector
REAL(c_double) :: f_lammps_extract_compute_local_vector
REAL(c_double), DIMENSION(:), POINTER :: vector
vector = lmp%extract_compute('pairdist', lmp%style%local, lmp%type%vector)
f_lammps_extract_compute_local_vector = vector(i)
END FUNCTION f_lammps_extract_compute_local_vector
FUNCTION f_lammps_extract_compute_local_array(i, j) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i, j
REAL(C_double) :: f_lammps_extract_compute_local_array
REAL(C_double), DIMENSION(:,:), POINTER :: array
REAL(c_double) :: f_lammps_extract_compute_local_array
REAL(c_double), DIMENSION(:,:), POINTER :: array
array = lmp%extract_compute('pairlocal', lmp%style%local, lmp%type%array)
f_lammps_extract_compute_local_array = array(i,j)

32
unittest/fortran/test_fortran_extract_fix.f90
View File

@ -41,58 +41,58 @@ SUBROUTINE f_lammps_setup_extract_fix () BIND(C)
END SUBROUTINE f_lammps_setup_extract_fix
FUNCTION f_lammps_extract_fix_global_scalar() BIND(C) RESULT(scalar)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL(C_double) :: scalar
REAL(c_double) :: scalar
scalar = lmp%extract_fix("recenter", lmp%style%global, lmp%type%scalar)
END FUNCTION f_lammps_extract_fix_global_scalar
FUNCTION f_lammps_extract_fix_global_vector(i) BIND(C) RESULT(element)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
REAL(C_double) :: element
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: element
element = lmp%extract_fix("recenter", lmp%style%global, lmp%type%vector, i)
END FUNCTION f_lammps_extract_fix_global_vector
FUNCTION f_lammps_extract_fix_global_array(i,j) BIND(C) RESULT(element)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i, j
REAL(C_double) :: element
INTEGER(c_int), INTENT(IN), VALUE :: i, j
REAL(c_double) :: element
element = lmp%extract_fix("vec", lmp%style%global, lmp%type%array, i, j)
END FUNCTION f_lammps_extract_fix_global_array
FUNCTION f_lammps_extract_fix_peratom_vector(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i
REAL(C_double) :: f_lammps_extract_fix_peratom_vector
REAL(C_double), DIMENSION(:), POINTER :: vector
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_extract_fix_peratom_vector
REAL(c_double), DIMENSION(:), POINTER :: vector
vector = lmp%extract_fix("state", lmp%style%atom, lmp%type%vector, -1, -1)
f_lammps_extract_fix_peratom_vector = vector(i)
END FUNCTION f_lammps_extract_fix_peratom_vector
FUNCTION f_lammps_extract_fix_peratom_array(i,j) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i, j
REAL(C_double) :: f_lammps_extract_fix_peratom_array
REAL(C_double), DIMENSION(:,:), POINTER :: array
INTEGER(c_int), INTENT(IN), VALUE :: i, j
REAL(c_double) :: f_lammps_extract_fix_peratom_array
REAL(c_double), DIMENSION(:,:), POINTER :: array
array = lmp%extract_fix("move", lmp%style%atom, lmp%type%array, -1, -1)
f_lammps_extract_fix_peratom_array = array(i,j)

218
unittest/fortran/test_fortran_extract_global.f90
View File

@ -51,324 +51,330 @@ SUBROUTINE f_lammps_setup_full_extract_global () BIND(C)
END SUBROUTINE f_lammps_setup_full_extract_global
FUNCTION f_lammps_extract_global_units() BIND(C) RESULT(success)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER (C_int) :: success
INTEGER(c_int) :: success
CHARACTER(LEN=16) :: units
! passing strings from Fortran to C is icky, so we do the test here and
! report the result instead
units = lmp%extract_global('units')
IF (TRIM(units) == 'lj') THEN
success = 1_C_int
success = 1_c_int
ELSE
success = 0_C_int
success = 0_c_int
END IF
END FUNCTION f_lammps_extract_global_units
FUNCTION f_lammps_extract_global_ntimestep() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: ntimestep
INTEGER (C_int) :: f_lammps_extract_global_ntimestep
INTEGER(c_int), POINTER :: ntimestep
INTEGER(c_int) :: f_lammps_extract_global_ntimestep
ntimestep = lmp%extract_global("ntimestep")
f_lammps_extract_global_ntimestep = ntimestep
END FUNCTION f_lammps_extract_global_ntimestep
FUNCTION f_lammps_extract_global_ntimestep_big() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: ntimestep
INTEGER (C_int64_t) :: f_lammps_extract_global_ntimestep_big
INTEGER(c_int64_t), POINTER :: ntimestep
INTEGER(c_int64_t) :: f_lammps_extract_global_ntimestep_big
ntimestep = lmp%extract_global("ntimestep")
f_lammps_extract_global_ntimestep_big = ntimestep
END FUNCTION f_lammps_extract_global_ntimestep_big
FUNCTION f_lammps_extract_global_dt() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double), POINTER :: dt
REAL (C_double) :: f_lammps_extract_global_dt
REAL(c_double), POINTER :: dt
REAL(c_double) :: f_lammps_extract_global_dt
dt = lmp%extract_global("dt")
f_lammps_extract_global_dt = dt
END FUNCTION f_lammps_extract_global_dt
SUBROUTINE f_lammps_extract_global_boxlo(C_boxlo) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double), DIMENSION(3) :: C_boxlo
REAL (C_double), DIMENSION(:), POINTER :: boxlo
REAL(c_double), DIMENSION(3) :: C_boxlo
REAL(c_double), DIMENSION(:), POINTER :: boxlo
boxlo = lmp%extract_global("boxlo")
C_boxlo = boxlo
END SUBROUTINE f_lammps_extract_global_boxlo
SUBROUTINE f_lammps_extract_global_boxhi(C_boxhi) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double), DIMENSION(3) :: C_boxhi
REAL (C_double), DIMENSION(:), POINTER :: boxhi
REAL(c_double), DIMENSION(3) :: C_boxhi
REAL(c_double), DIMENSION(:), POINTER :: boxhi
boxhi = lmp%extract_global("boxhi")
C_boxhi = boxhi
END SUBROUTINE f_lammps_extract_global_boxhi
FUNCTION f_lammps_extract_global_boxxlo() BIND(C) RESULT(C_boxxlo)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxxlo
REAL (C_double), POINTER :: boxxlo
REAL(c_double) :: C_boxxlo
REAL(c_double), POINTER :: boxxlo
boxxlo = lmp%extract_global("boxxlo")
C_boxxlo = boxxlo
END FUNCTION f_lammps_extract_global_boxxlo
FUNCTION f_lammps_extract_global_boxxhi() BIND(C) RESULT(C_boxxhi)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxxhi
REAL (C_double), POINTER :: boxxhi
REAL(c_double) :: C_boxxhi
REAL(c_double), POINTER :: boxxhi
boxxhi = lmp%extract_global("boxxhi")
C_boxxhi = boxxhi
END FUNCTION f_lammps_extract_global_boxxhi
FUNCTION f_lammps_extract_global_boxylo() BIND(C) RESULT(C_boxylo)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxylo
REAL (C_double), POINTER :: boxylo
REAL(c_double) :: C_boxylo
REAL(c_double), POINTER :: boxylo
boxylo = lmp%extract_global("boxylo")
C_boxylo = boxylo
END FUNCTION f_lammps_extract_global_boxylo
FUNCTION f_lammps_extract_global_boxyhi() BIND(C) RESULT(C_boxyhi)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxyhi
REAL (C_double), POINTER :: boxyhi
REAL(c_double) :: C_boxyhi
REAL(c_double), POINTER :: boxyhi
boxyhi = lmp%extract_global("boxyhi")
C_boxyhi = boxyhi
END FUNCTION f_lammps_extract_global_boxyhi
FUNCTION f_lammps_extract_global_boxzlo() BIND(C) RESULT(C_boxzlo)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxzlo
REAL (C_double), POINTER :: boxzlo
REAL(c_double) :: C_boxzlo
REAL(c_double), POINTER :: boxzlo
boxzlo = lmp%extract_global("boxzlo")
C_boxzlo = boxzlo
END FUNCTION f_lammps_extract_global_boxzlo
FUNCTION f_lammps_extract_global_boxzhi() BIND(C) RESULT(C_boxzhi)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxzhi
REAL (C_double), POINTER :: boxzhi
REAL(c_double) :: C_boxzhi
REAL(c_double), POINTER :: boxzhi
boxzhi = lmp%extract_global("boxzhi")
C_boxzhi = boxzhi
END FUNCTION f_lammps_extract_global_boxzhi
SUBROUTINE f_lammps_extract_global_periodicity(C_periodicity) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), DIMENSION(3) :: C_periodicity
INTEGER (C_int), DIMENSION(:), POINTER :: periodicity
INTEGER(c_int), DIMENSION(3) :: C_periodicity
INTEGER(c_int), DIMENSION(:), POINTER :: periodicity
periodicity = lmp%extract_global("periodicity")
C_periodicity = periodicity
END SUBROUTINE f_lammps_extract_global_periodicity
FUNCTION f_lammps_extract_global_triclinic() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: triclinic
INTEGER (C_int) :: f_lammps_extract_global_triclinic
INTEGER(c_int), POINTER :: triclinic
INTEGER(c_int) :: f_lammps_extract_global_triclinic
triclinic = lmp%extract_global("triclinic")
f_lammps_extract_global_triclinic = triclinic
END FUNCTION f_lammps_extract_global_triclinic
FUNCTION f_lammps_extract_global_xy() BIND(C) RESULT(C_xy)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_xy
REAL (C_double), POINTER :: xy
REAL(c_double) :: C_xy
REAL(c_double), POINTER :: xy
xy = lmp%extract_global("xy")
C_xy = xy
END FUNCTION f_lammps_extract_global_xy
FUNCTION f_lammps_extract_global_xz() BIND(C) RESULT(C_xz)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_xz
REAL (C_double), POINTER :: xz
REAL(c_double) :: C_xz
REAL(c_double), POINTER :: xz
xz = lmp%extract_global("xz")
C_xz = xz
END FUNCTION f_lammps_extract_global_xz
FUNCTION f_lammps_extract_global_yz() BIND(C) RESULT(C_yz)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_yz
REAL (C_double), POINTER :: yz
REAL(c_double) :: C_yz
REAL(c_double), POINTER :: yz
yz = lmp%extract_global("yz")
C_yz = yz
END FUNCTION f_lammps_extract_global_yz
FUNCTION f_lammps_extract_global_natoms() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: natoms
INTEGER (C_int) :: f_lammps_extract_global_natoms
INTEGER(c_int), POINTER :: natoms
INTEGER(c_int) :: f_lammps_extract_global_natoms
natoms = lmp%extract_global("natoms")
f_lammps_extract_global_natoms = natoms
END FUNCTION f_lammps_extract_global_natoms
FUNCTION f_lammps_extract_global_natoms_big() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: natoms
INTEGER (C_int64_t) :: f_lammps_extract_global_natoms_big
INTEGER(c_int64_t), POINTER :: natoms
INTEGER(c_int64_t) :: f_lammps_extract_global_natoms_big
natoms = lmp%extract_global("natoms")
f_lammps_extract_global_natoms_big = natoms
END FUNCTION f_lammps_extract_global_natoms_big
FUNCTION f_lammps_extract_global_nbonds() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nbonds
INTEGER (C_int) :: f_lammps_extract_global_nbonds
INTEGER(c_int), POINTER :: nbonds
INTEGER(c_int) :: f_lammps_extract_global_nbonds
nbonds = lmp%extract_global("nbonds")
f_lammps_extract_global_nbonds = nbonds
END FUNCTION f_lammps_extract_global_nbonds
FUNCTION f_lammps_extract_global_nbonds_big() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: nbonds
INTEGER (C_int64_t) :: f_lammps_extract_global_nbonds_big
INTEGER(c_int64_t), POINTER :: nbonds
INTEGER(c_int64_t) :: f_lammps_extract_global_nbonds_big
nbonds = lmp%extract_global("nbonds")
f_lammps_extract_global_nbonds_big = nbonds
END FUNCTION f_lammps_extract_global_nbonds_big
FUNCTION f_lammps_extract_global_nangles() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nangles
INTEGER (C_int) :: f_lammps_extract_global_nangles
INTEGER(c_int), POINTER :: nangles
INTEGER(c_int) :: f_lammps_extract_global_nangles
nangles = lmp%extract_global("nangles")
f_lammps_extract_global_nangles = nangles
END FUNCTION f_lammps_extract_global_nangles
FUNCTION f_lammps_extract_global_nangles_big() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: nangles
INTEGER (C_int64_t) :: f_lammps_extract_global_nangles_big
INTEGER(c_int64_t), POINTER :: nangles
INTEGER(c_int64_t) :: f_lammps_extract_global_nangles_big
nangles = lmp%extract_global("nangles")
f_lammps_extract_global_nangles_big = nangles
END FUNCTION f_lammps_extract_global_nangles_big
FUNCTION f_lammps_extract_global_ndihedrals() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: ndihedrals
INTEGER (C_int) :: f_lammps_extract_global_ndihedrals
INTEGER(c_int), POINTER :: ndihedrals
INTEGER(c_int) :: f_lammps_extract_global_ndihedrals
ndihedrals = lmp%extract_global("ndihedrals")
f_lammps_extract_global_ndihedrals = ndihedrals
END FUNCTION f_lammps_extract_global_ndihedrals
FUNCTION f_lammps_extract_global_ndihedrals_big() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: ndihedrals
INTEGER (C_int64_t) :: f_lammps_extract_global_ndihedrals_big
INTEGER(c_int64_t), POINTER :: ndihedrals
INTEGER(c_int64_t) :: f_lammps_extract_global_ndihedrals_big
ndihedrals = lmp%extract_global("ndihedrals")
f_lammps_extract_global_ndihedrals_big = ndihedrals
END FUNCTION f_lammps_extract_global_ndihedrals_big
FUNCTION f_lammps_extract_global_nimpropers() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nimpropers
INTEGER (C_int) :: f_lammps_extract_global_nimpropers
INTEGER(c_int), POINTER :: nimpropers
INTEGER(c_int) :: f_lammps_extract_global_nimpropers
nimpropers = lmp%extract_global("nimpropers")
f_lammps_extract_global_nimpropers = nimpropers
END FUNCTION f_lammps_extract_global_nimpropers
FUNCTION f_lammps_extract_global_nimpropers_big() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: nimpropers
INTEGER (C_int64_t) :: f_lammps_extract_global_nimpropers_big
INTEGER(c_int64_t), POINTER :: nimpropers
INTEGER(c_int64_t) :: f_lammps_extract_global_nimpropers_big
nimpropers = lmp%extract_global("nimpropers")
f_lammps_extract_global_nimpropers_big = nimpropers
@ -376,96 +382,96 @@ END FUNCTION f_lammps_extract_global_nimpropers_big
FUNCTION f_lammps_extract_global_ntypes() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: ntypes
INTEGER (C_int) :: f_lammps_extract_global_ntypes
INTEGER(c_int), POINTER :: ntypes
INTEGER(c_int) :: f_lammps_extract_global_ntypes
ntypes = lmp%extract_global("ntypes")
f_lammps_extract_global_ntypes = ntypes
END FUNCTION f_lammps_extract_global_ntypes
FUNCTION f_lammps_extract_global_nlocal() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nlocal
INTEGER (C_int) :: f_lammps_extract_global_nlocal
INTEGER(c_int), POINTER :: nlocal
INTEGER(c_int) :: f_lammps_extract_global_nlocal
nlocal = lmp%extract_global("nlocal")
f_lammps_extract_global_nlocal = nlocal
END FUNCTION f_lammps_extract_global_nlocal
FUNCTION f_lammps_extract_global_nghost() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nghost
INTEGER (C_int) :: f_lammps_extract_global_nghost
INTEGER(c_int), POINTER :: nghost
INTEGER(c_int) :: f_lammps_extract_global_nghost
nghost = lmp%extract_global("nghost")
f_lammps_extract_global_nghost = nghost
END FUNCTION f_lammps_extract_global_nghost
FUNCTION f_lammps_extract_global_nmax() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nmax
INTEGER (C_int) :: f_lammps_extract_global_nmax
INTEGER(c_int), POINTER :: nmax
INTEGER(c_int) :: f_lammps_extract_global_nmax
nmax = lmp%extract_global("nmax")
f_lammps_extract_global_nmax = nmax
END FUNCTION f_lammps_extract_global_nmax
FUNCTION f_lammps_extract_global_boltz() BIND(C) RESULT(C_k_B)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_k_B
REAL (C_double), POINTER :: k_B
REAL(c_double) :: C_k_B
REAL(c_double), POINTER :: k_B
k_B = lmp%extract_global("boltz")
C_k_B = k_B
END FUNCTION f_lammps_extract_global_boltz
FUNCTION f_lammps_extract_global_hplanck() BIND(C) RESULT(C_h)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_h
REAL (C_double), POINTER :: h
REAL(c_double) :: C_h
REAL(c_double), POINTER :: h
h = lmp%extract_global("boltz")
C_h = h
END FUNCTION f_lammps_extract_global_hplanck
FUNCTION f_lammps_extract_global_angstrom() BIND(C) RESULT(Angstrom)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: Angstrom
REAL (C_double), POINTER :: A
REAL(c_double) :: Angstrom
REAL(c_double), POINTER :: A
A = lmp%extract_global("angstrom")
Angstrom = A
END FUNCTION f_lammps_extract_global_angstrom
FUNCTION f_lammps_extract_global_femtosecond() BIND(C) RESULT(fs)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: fs
REAL (C_double), POINTER :: femtosecond
REAL(c_double) :: fs
REAL(c_double), POINTER :: femtosecond
femtosecond = lmp%extract_global("femtosecond")
fs = femtosecond

40
unittest/fortran/test_fortran_extract_variable.f90
View File

@ -174,7 +174,7 @@ SUBROUTINE f_lammps_setup_extract_variable () BIND(C)
END SUBROUTINE f_lammps_setup_extract_variable
FUNCTION f_lammps_extract_variable_index_1 () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -190,7 +190,7 @@ FUNCTION f_lammps_extract_variable_index_1 () BIND(C)
END FUNCTION f_lammps_extract_variable_index_1
FUNCTION f_lammps_extract_variable_index_2 () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -206,7 +206,7 @@ FUNCTION f_lammps_extract_variable_index_2 () BIND(C)
END FUNCTION f_lammps_extract_variable_index_2
FUNCTION f_lammps_extract_variable_loop () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -218,7 +218,7 @@ FUNCTION f_lammps_extract_variable_loop () BIND(C)
END FUNCTION f_lammps_extract_variable_loop
FUNCTION f_lammps_extract_variable_loop_pad () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
@ -231,7 +231,7 @@ FUNCTION f_lammps_extract_variable_loop_pad () BIND(C)
END FUNCTION f_lammps_extract_variable_loop_pad
FUNCTION f_lammps_extract_variable_world () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
@ -244,7 +244,7 @@ FUNCTION f_lammps_extract_variable_world () BIND(C)
END FUNCTION f_lammps_extract_variable_world
FUNCTION f_lammps_extract_variable_universe () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
@ -257,7 +257,7 @@ FUNCTION f_lammps_extract_variable_universe () BIND(C)
END FUNCTION f_lammps_extract_variable_universe
FUNCTION f_lammps_extract_variable_uloop () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -269,7 +269,7 @@ FUNCTION f_lammps_extract_variable_uloop () BIND(C)
END FUNCTION f_lammps_extract_variable_uloop
FUNCTION f_lammps_extract_variable_string () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
@ -282,7 +282,7 @@ FUNCTION f_lammps_extract_variable_string () BIND(C)
END FUNCTION f_lammps_extract_variable_string
FUNCTION f_lammps_extract_variable_format () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
@ -295,7 +295,7 @@ FUNCTION f_lammps_extract_variable_format () BIND(C)
END FUNCTION f_lammps_extract_variable_format
FUNCTION f_lammps_extract_variable_format_pad () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
@ -308,7 +308,7 @@ FUNCTION f_lammps_extract_variable_format_pad () BIND(C)
END FUNCTION f_lammps_extract_variable_format_pad
FUNCTION f_lammps_extract_variable_getenv () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
@ -321,7 +321,7 @@ FUNCTION f_lammps_extract_variable_getenv () BIND(C)
END FUNCTION f_lammps_extract_variable_getenv
FUNCTION f_lammps_extract_variable_file () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
@ -334,7 +334,7 @@ FUNCTION f_lammps_extract_variable_file () BIND(C)
END FUNCTION f_lammps_extract_variable_file
FUNCTION f_lammps_extract_variable_atomfile(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -347,7 +347,7 @@ FUNCTION f_lammps_extract_variable_atomfile(i) BIND(C)
END FUNCTION f_lammps_extract_variable_atomfile
FUNCTION f_lammps_extract_variable_python(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -358,7 +358,7 @@ FUNCTION f_lammps_extract_variable_python(i) BIND(C)
END FUNCTION f_lammps_extract_variable_python
FUNCTION f_lammps_extract_variable_timer() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -368,7 +368,7 @@ FUNCTION f_lammps_extract_variable_timer() BIND(C)
END FUNCTION f_lammps_extract_variable_timer
FUNCTION f_lammps_extract_variable_internal() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -378,7 +378,7 @@ FUNCTION f_lammps_extract_variable_internal() BIND(C)
END FUNCTION f_lammps_extract_variable_internal
FUNCTION f_lammps_extract_variable_equal() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -388,7 +388,7 @@ FUNCTION f_lammps_extract_variable_equal() BIND(C)
END FUNCTION f_lammps_extract_variable_equal
FUNCTION f_lammps_extract_variable_atom(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -401,7 +401,7 @@ FUNCTION f_lammps_extract_variable_atom(i) BIND(C)
END FUNCTION f_lammps_extract_variable_atom
FUNCTION f_lammps_extract_variable_vector(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
@ -414,7 +414,7 @@ FUNCTION f_lammps_extract_variable_vector(i) BIND(C)
END FUNCTION f_lammps_extract_variable_vector
SUBROUTINE f_lammps_set_variable_string() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string

34
unittest/fortran/test_fortran_properties.f90
View File

@ -1,40 +1,40 @@
FUNCTION f_lammps_version() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER (C_int) :: f_lammps_version
INTEGER(c_int) :: f_lammps_version
f_lammps_version = lmp%version()
END FUNCTION f_lammps_version
SUBROUTINE f_lammps_memory_usage(meminfo) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (C_double), DIMENSION(3), INTENT(OUT) :: meminfo
REAL(c_double), DIMENSION(3), INTENT(OUT) :: meminfo
CALL lmp%memory_usage(meminfo)
END SUBROUTINE f_lammps_memory_usage
FUNCTION f_lammps_get_mpi_comm() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER (C_int) :: f_lammps_get_mpi_comm
INTEGER(c_int) :: f_lammps_get_mpi_comm
f_lammps_get_mpi_comm = lmp%get_mpi_comm()
END FUNCTION f_lammps_get_mpi_comm
FUNCTION f_lammps_extract_setting(Cstr) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_char
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_char
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int) :: f_lammps_extract_setting
CHARACTER (KIND=C_char, LEN=1), DIMENSION(*), INTENT(IN) :: Cstr
INTEGER(c_int) :: f_lammps_extract_setting
CHARACTER(KIND=c_char, LEN=1), DIMENSION(*), INTENT(IN) :: Cstr
INTEGER :: strlen, i
CHARACTER(LEN=:), ALLOCATABLE :: Fstr
@ -48,31 +48,31 @@ FUNCTION f_lammps_extract_setting (Cstr) BIND(C)
Fstr(i:i) = Cstr(i)
END FORALL
f_lammps_extract_setting = lmp%extract_setting(Fstr)
deallocate (Fstr)
DEALLOCATE(Fstr)
END FUNCTION f_lammps_extract_setting
FUNCTION f_lammps_has_error() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER(C_int) :: f_lammps_has_error
INTEGER(c_int) :: f_lammps_has_error
IF (lmp%has_error()) THEN
f_lammps_has_error = 1_C_int
f_lammps_has_error = 1_c_int
ELSE
f_lammps_has_error = 0_C_int
f_lammps_has_error = 0_c_int
END IF
END FUNCTION f_lammps_has_error
FUNCTION f_lammps_get_last_error_message(errmesg, errlen) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_char, C_ptr, C_F_POINTER
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_char, c_ptr, C_F_POINTER
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER(C_int) :: f_lammps_get_last_error_message
INTEGER(c_int) :: f_lammps_get_last_error_message
CHARACTER(KIND=c_char), DIMENSION(*) :: errmesg
INTEGER(C_int), VALUE, INTENT(IN) :: errlen
INTEGER(c_int), VALUE, INTENT(IN) :: errlen
CHARACTER(LEN=:), ALLOCATABLE :: buffer
INTEGER :: status, i