diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 2a4a16bdd0..d37b12c7db 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -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) @@ -771,27 +771,27 @@ 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 - IF ( PRESENT(boxlo) ) ptr(1) = C_LOC(boxlo(1)) - IF ( PRESENT(boxhi) ) ptr(2) = C_LOC(boxhi(1)) - 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(boxlo)) ptr(1) = C_LOC(boxlo(1)) + IF (PRESENT(boxhi)) ptr(2) = C_LOC(boxhi(1)) + 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) 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 @@ -857,7 +857,7 @@ CONTAINS global_data%lammps_instance => self SELECT CASE (datatype) CASE (LAMMPS_INT) - IF ( length == 1 ) THEN + IF (length == 1) THEN global_data%datatype = DATA_INT CALL C_F_POINTER(Cptr, global_data%i32) ELSE @@ -865,7 +865,7 @@ CONTAINS CALL C_F_POINTER(Cptr, global_data%i32_vec, [length]) END IF CASE (LAMMPS_INT64) - IF ( length == 1 ) THEN + IF (length == 1) THEN global_data%datatype = DATA_INT64 CALL C_F_POINTER(Cptr, global_data%i64) ELSE @@ -873,7 +873,7 @@ CONTAINS CALL C_F_POINTER(Cptr, global_data%i64_vec, [length]) END IF CASE (LAMMPS_DOUBLE) - IF ( length == 1 ) THEN + IF (length == 1) THEN global_data%datatype = DATA_DOUBLE CALL C_F_POINTER(Cptr, global_data%r64) ELSE @@ -884,8 +884,8 @@ CONTAINS global_data%datatype = DATA_STRING length = c_strlen(Cptr) CALL C_F_POINTER(Cptr, Fptr, [length]) - ALLOCATE ( CHARACTER(LEN=length) :: global_data%str ) - FORALL ( i=1:length ) + ALLOCATE(CHARACTER(LEN=length) :: global_data%str) + FORALL (i=1:length) global_data%str(i:i) = Fptr(i) END FORALL CASE DEFAULT @@ -939,7 +939,7 @@ CONTAINS CALL C_F_POINTER(Cptr, peratom_data%i64_vec, [ncols]) CASE (LAMMPS_DOUBLE) peratom_data%datatype = DATA_DOUBLE_1D - IF ( name == 'mass' ) THEN + IF (name == 'mass') THEN CALL C_F_POINTER(Cptr, dummy, [ncols]) peratom_data%r64_vec(0:) => dummy ELSE @@ -978,7 +978,7 @@ CONTAINS Cid = f2c_string(id) Cptr = lammps_extract_compute(self%handle, Cid, style, type) - IF ( .NOT. C_ASSOCIATED(Cptr) ) THEN + IF (.NOT. C_ASSOCIATED(Cptr)) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'Pointer from LAMMPS is NULL [Fortran/extract_compute]') END IF @@ -1046,8 +1046,8 @@ CONTAINS ! global data, as it would be if we could access the C++ array directly Cnrow = -1 Cncol = -1 - IF ( PRESENT(nrow) ) THEN - IF ( .NOT. PRESENT(ncol) ) THEN + IF (PRESENT(nrow)) THEN + IF (.NOT. PRESENT(ncol)) THEN ! Presumably the argument that's there is the vector length Cnrow = nrow - 1_c_int Cncol = -1_c_int @@ -1057,11 +1057,11 @@ CONTAINS END IF END IF - IF ( PRESENT(ncol) ) Cnrow = ncol - 1_c_int + IF (PRESENT(ncol)) Cnrow = ncol - 1_c_int Cid = f2c_string(id) Cptr = lammps_extract_fix(self%handle, Cid, style, type, Cnrow, Cncol) - IF ( .NOT. C_ASSOCIATED(Cptr) ) THEN + IF (.NOT. C_ASSOCIATED(Cptr)) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'Pointer from LAMMPS is NULL for fix id "' // id & // '" [Fortran/extract_fix]') @@ -1082,7 +1082,7 @@ CONTAINS & [Fortran/extract_fix]') CASE (LMP_TYPE_VECTOR) fix_data%datatype = DATA_DOUBLE_1D - IF ( STYLE == LMP_STYLE_ATOM ) THEN + IF (STYLE == LMP_STYLE_ATOM) THEN nrows = self%extract_setting('nmax') ELSE Ctemp = lammps_extract_fix(self%handle, Cid, style, & @@ -1093,7 +1093,7 @@ CONTAINS CALL C_F_POINTER(Cptr, fix_data%r64_vec, [nrows]) CASE (LMP_TYPE_ARRAY) fix_data%datatype = DATA_DOUBLE_2D - IF ( STYLE == LMP_STYLE_ATOM ) THEN + IF (STYLE == LMP_STYLE_ATOM) THEN ! Fortran array is transposed relative to C ncols = self%extract_setting('nmax') Ctemp = lammps_extract_fix(self%handle, Cid, style, & @@ -1142,7 +1142,7 @@ CONTAINS INTEGER(c_int), POINTER :: Clength => NULL() Cname = f2c_string(name) - IF ( PRESENT(group) ) THEN + IF (PRESENT(group)) THEN Cgroup = f2c_string(group) ELSE Cgroup = c_null_ptr @@ -1163,9 +1163,8 @@ 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) - ALLOCATE( variable_data%r64_vec(length) ) + 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) CASE (LMP_VAR_VECTOR) @@ -1179,17 +1178,17 @@ CONTAINS CALL lammps_free(Cname) CALL lammps_free(Cveclength) CALL C_F_POINTER(Cptr, double_vec, [length]) - IF ( ALLOCATED(variable_data%r64_vec) ) & + IF (ALLOCATED(variable_data%r64_vec)) & DEALLOCATE(variable_data%r64_vec) - ALLOCATE( variable_data%r64_vec(length) ) + ALLOCATE(variable_data%r64_vec(length)) variable_data%r64_vec = double_vec ! DO NOT deallocate the C pointer CASE (LMP_VAR_STRING) variable_data%datatype = DATA_STRING length = c_strlen(Cptr) CALL C_F_POINTER(Cptr, Cstring, [length]) - ALLOCATE ( CHARACTER(LEN=length) :: variable_data%str ) - FORALL ( i=1:length ) + ALLOCATE(CHARACTER(LEN=length) :: variable_data%str) + FORALL (i=1:length) variable_data%str(i:i) = Cstring(i) END FORALL ! DO NOT deallocate the C pointer @@ -1209,14 +1208,14 @@ 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) err = lammps_set_variable(self%handle, Cname, Cstr) CALL lammps_free(Cname) CALL lammps_free(Cstr) - IF ( err /= 0 ) THEN + IF (err /= 0) THEN CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & 'WARNING: unable to set string variable "' // name & // '" [Fortran/set_variable]') @@ -1235,13 +1234,13 @@ CONTAINS REAL(c_double) :: dnatoms CHARACTER(LEN=100) :: error_msg - IF ( count /= 1 .AND. count /= 3 ) THEN + IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, 'gather_atoms& & requires "count" to be 1 or 3 [Fortran/gather_atoms]') END IF dnatoms = lmp_get_natoms(self) - IF ( dnatoms > HUGE(1_c_int) ) THEN + IF (dnatoms > HUGE(1_c_int)) THEN WRITE(error_msg,'(A,1X,I0,1X,A)') & 'Cannot use library function gather_atoms with more than', & HUGE(0_c_int), 'atoms [Fortran/gather_atoms]' @@ -1250,7 +1249,7 @@ CONTAINS natoms = NINT(dnatoms, c_int) Cname = f2c_string(name) - IF ( ALLOCATED(data) ) DEALLOCATE(data) + IF (ALLOCATED(data)) DEALLOCATE(data) ALLOCATE(data(natoms*count)) Cdata = C_LOC(data(1)) CALL lammps_gather_atoms(self%handle, Cname, Ctype, count, Cdata) @@ -1266,16 +1265,16 @@ 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 + IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, 'gather_atoms& & requires "count" to be 1 or 3 [Fortran/gather_atoms]') END IF dnatoms = lmp_get_natoms(self) - IF ( dnatoms > HUGE(1_c_int) ) THEN + IF (dnatoms > HUGE(1_c_int)) THEN WRITE(error_msg,'(A,1X,I0,1X,A)') & 'Cannot use library function gather_atoms with more than', & HUGE(0_c_int), 'atoms [Fortran/gather_atoms]' @@ -1284,7 +1283,7 @@ CONTAINS natoms = NINT(dnatoms, c_int) Cname = f2c_string(name) - IF ( ALLOCATED(data) ) DEALLOCATE(data) + IF (ALLOCATED(data)) DEALLOCATE(data) ALLOCATE(data(natoms*count)) Cdata = C_LOC(data(1)) CALL lammps_gather_atoms(self%handle, Cname, Ctype, count, Cdata) @@ -1300,17 +1299,17 @@ 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 + IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'gather_atoms_concat requires "count" to be 1 or 3 & &[Fortran/gather_atoms_concat]') END IF dnatoms = lmp_get_natoms(self) - IF ( dnatoms > HUGE(1_c_int) ) THEN + IF (dnatoms > HUGE(1_c_int)) THEN WRITE(error_msg,'(A,1X,I0,1X,A)') & 'Cannot use library function gather_atoms_concat with more than', & HUGE(0_c_int), 'atoms [Fortran/gather_atoms_concat]' @@ -1319,7 +1318,7 @@ CONTAINS natoms = NINT(dnatoms, c_int) Cname = f2c_string(name) - IF ( ALLOCATED(data) ) DEALLOCATE(data) + IF (ALLOCATED(data)) DEALLOCATE(data) ALLOCATE(data(natoms*count)) Cdata = C_LOC(data(1)) CALL lammps_gather_atoms_concat(self%handle, Cname, Ctype, count, Cdata) @@ -1335,17 +1334,17 @@ 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 + IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'gather_atoms_concat requires "count" to be 1 or 3 & &[Fortran/gather_atoms_concat]') END IF dnatoms = lmp_get_natoms(self) - IF ( dnatoms > HUGE(1_c_int) ) THEN + IF (dnatoms > HUGE(1_c_int)) THEN WRITE(error_msg,'(A,1X,I0,1X,A)') & 'Cannot use library function gather_atoms_concat with more than', & HUGE(0_c_int), 'atoms [Fortran/gather_atoms_concat]' @@ -1354,7 +1353,7 @@ CONTAINS natoms = NINT(dnatoms, c_int) Cname = f2c_string(name) - IF ( ALLOCATED(data) ) DEALLOCATE(data) + IF (ALLOCATED(data)) DEALLOCATE(data) ALLOCATE(data(natoms*count)) Cdata = C_LOC(data(1)) CALL lammps_gather_atoms_concat(self%handle, Cname, Ctype, count, Cdata) @@ -1373,7 +1372,7 @@ CONTAINS INTEGER(c_int), PARAMETER :: Ctype = 0_c_int CHARACTER(LEN=100) :: error_msg - IF ( count /= 1 .AND. count /= 3 ) THEN + IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'gather_atoms_subset requires "count" to be 1 or 3 & &[Fortran/gather_atoms]') @@ -1382,7 +1381,7 @@ CONTAINS ndata = SIZE(ids, KIND=c_int) Cname = f2c_string(name) - IF ( ALLOCATED(data) ) DEALLOCATE(data) + IF (ALLOCATED(data)) DEALLOCATE(data) ALLOCATE(data(ndata*count)) data = -1_c_int Cdata = C_LOC(data(1)) @@ -1404,7 +1403,7 @@ CONTAINS INTEGER(c_int), PARAMETER :: Ctype = 1_c_int CHARACTER(LEN=100) :: error_msg - IF ( count /= 1 .AND. count /= 3 ) THEN + IF (count /= 1 .AND. count /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'gather_atoms_subset requires "count" to be 1 or 3 & &[Fortran/gather_atoms]') @@ -1413,7 +1412,7 @@ CONTAINS ndata = SIZE(ids, KIND=c_int) Cname = f2c_string(name) - IF ( ALLOCATED(data) ) DEALLOCATE(data) + IF (ALLOCATED(data)) DEALLOCATE(data) ALLOCATE(data(ndata*count)) Cdata = C_LOC(data(1)) Cids = C_LOC(ids(1)) @@ -1434,7 +1433,7 @@ CONTAINS CHARACTER(LEN=100) :: error_msg dnatoms = lmp_get_natoms(self) - IF ( dnatoms > HUGE(1_c_int) ) THEN + IF (dnatoms > HUGE(1_c_int)) THEN WRITE(error_msg,'(A,1X,I0,1X,A)') & 'Cannot use library function scatter_atoms with more than', & HUGE(0_c_int), 'atoms [Fortran/scatter_atoms]' @@ -1446,7 +1445,7 @@ CONTAINS Cdata = C_LOC(data(1)) Ccount = SIZE(data) / natoms - IF ( Ccount /= 1 .AND. Ccount /= 3 ) THEN + IF (Ccount /= 1 .AND. Ccount /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'lammps_scatter_atoms requires either 1 or 3 data per atom') END IF @@ -1466,7 +1465,7 @@ CONTAINS CHARACTER(LEN=100) :: error_msg dnatoms = lmp_get_natoms(self) - IF ( dnatoms > HUGE(1_c_int) ) THEN + IF (dnatoms > HUGE(1_c_int)) THEN WRITE(error_msg,'(A,1X,I0,1X,A)') & 'Cannot use library function scatter_atoms with more than', & HUGE(0_c_int), 'atoms [Fortran/scatter_atoms]' @@ -1478,7 +1477,7 @@ CONTAINS Cdata = C_LOC(data(1)) Ccount = SIZE(data) / natoms - IF ( Ccount /= 1 .AND. Ccount /= 3 ) THEN + IF (Ccount /= 1 .AND. Ccount /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'scatter_atoms requires either 1 or 3 data per atom & &[Fortran/scatter_atoms]') @@ -1499,7 +1498,7 @@ CONTAINS Cndata = SIZE(ids, KIND=c_int) Ccount = SIZE(data, KIND=c_int) / Cndata - IF ( Ccount /= 1 .AND. Ccount /= 3 ) THEN + IF (Ccount /= 1 .AND. Ccount /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'scatter_atoms_subset requires either 1 or 3 data per atom') END IF @@ -1524,7 +1523,7 @@ CONTAINS Cndata = SIZE(ids, KIND=c_int) Ccount = SIZE(data, KIND=c_int) / Cndata - IF ( Ccount /= 1 .AND. Ccount /= 3 ) THEN + IF (Ccount /= 1 .AND. Ccount /= 3) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'scatter_atoms_subset requires either 1 or 3 data per atom') END IF @@ -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) @@ -1634,10 +1633,10 @@ CONTAINS Cidx = idx - 1 Cptr = C_LOC(Cbuffer(1)) Csuccess = lammps_config_package_name(Cidx, Cptr, LEN(buffer)+1) - buffer = '' - IF ( Csuccess /= 0_c_int ) THEN + buffer = ' ' + IF (Csuccess /= 0_c_int) THEN strlen = c_strlen(Cptr) - FORALL ( i = 1:strlen ) + FORALL (i = 1:strlen) buffer(i:i) = Cbuffer(i) END FORALL END IF @@ -1650,15 +1649,15 @@ CONTAINS INTEGER, PARAMETER :: MAX_BUFFER_LENGTH = 31 INTEGER :: i, npackage, buf_length - IF ( PRESENT(length) ) THEN + IF (PRESENT(length)) THEN buf_length = length ELSE buf_length = MAX_BUFFER_LENGTH END IF - IF ( ALLOCATED(package) ) DEALLOCATE(package) + IF (ALLOCATED(package)) DEALLOCATE(package) npackage = lammps_config_package_count() - ALLOCATE( CHARACTER(LEN=MAX_BUFFER_LENGTH) :: package(npackage) ) + ALLOCATE(CHARACTER(LEN=MAX_BUFFER_LENGTH) :: package(npackage)) DO i=1, npackage CALL lmp_config_package_name(i, package(i)) END DO @@ -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 @@ -1705,7 +1704,7 @@ CONTAINS CHARACTER(LEN=1, KIND=c_char), POINTER :: c_string(:) buffer = ' ' - IF ( lmp_has_error(self) ) THEN + IF (lmp_has_error(self)) THEN buflen = LEN(buffer) length = buflen Cptr = lammps_malloc(length) @@ -1715,13 +1714,13 @@ CONTAINS buffer(i:i) = c_string(i) IF (c_string(i) == c_null_char) EXIT END DO - IF ( PRESENT(status) ) THEN + IF (PRESENT(status)) THEN status = Cstatus END IF CALL lammps_free(Cptr) ELSE buffer = ' ' - IF ( PRESENT(status) ) THEN + IF (PRESENT(status)) THEN status = 0 END IF END IF @@ -1734,7 +1733,7 @@ CONTAINS INTEGER(c_int), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_INT ) THEN + IF (rhs%datatype == DATA_INT) THEN lhs => rhs%i32 ELSE CALL assignment_error(rhs, 'scalar int') @@ -1745,7 +1744,7 @@ CONTAINS INTEGER(c_int64_t), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_INT64 ) THEN + IF (rhs%datatype == DATA_INT64) THEN lhs => rhs%i64 ELSE CALL assignment_error(rhs, 'scalar long int') @@ -1756,7 +1755,7 @@ CONTAINS INTEGER(c_int), DIMENSION(:), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_INT_1D ) THEN + IF (rhs%datatype == DATA_INT_1D) THEN lhs => rhs%i32_vec ELSE CALL assignment_error(rhs, 'vector of ints') @@ -1767,7 +1766,7 @@ CONTAINS INTEGER(c_int64_t), DIMENSION(:), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_INT64_1D ) THEN + IF (rhs%datatype == DATA_INT64_1D) THEN lhs => rhs%i64_vec ELSE CALL assignment_error(rhs, 'vector of long ints') @@ -1778,7 +1777,7 @@ CONTAINS REAL(c_double), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_DOUBLE ) THEN + IF (rhs%datatype == DATA_DOUBLE) THEN lhs => rhs%r64 ELSE CALL assignment_error(rhs, 'scalar double') @@ -1789,7 +1788,7 @@ CONTAINS REAL(c_double), DIMENSION(:), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_DOUBLE_1D ) THEN + IF (rhs%datatype == DATA_DOUBLE_1D) THEN lhs => rhs%r64_vec ELSE CALL assignment_error(rhs, 'vector of doubles') @@ -1800,7 +1799,7 @@ CONTAINS REAL(c_double), DIMENSION(:,:), INTENT(OUT), POINTER :: lhs CLASS(lammps_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_DOUBLE_2D ) THEN + IF (rhs%datatype == DATA_DOUBLE_2D) THEN lhs => rhs%r64_mat ELSE CALL assignment_error(rhs, 'matrix of doubles') @@ -1811,9 +1810,9 @@ CONTAINS CHARACTER(LEN=*), INTENT(OUT) :: lhs CLASS(lammps_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_STRING ) THEN + IF (rhs%datatype == DATA_STRING) THEN lhs = rhs%str - IF ( LEN_TRIM(rhs%str) > LEN(lhs) ) THEN + IF (LEN_TRIM(rhs%str) > LEN(lhs)) THEN CALL lmp_error(rhs%lammps_instance, LMP_ERROR_WARNING, & 'String provided by user required truncation [Fortran API]') END IF @@ -1829,7 +1828,7 @@ CONTAINS REAL(c_double), INTENT(OUT) :: lhs CLASS(lammps_fix_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_DOUBLE ) THEN + IF (rhs%datatype == DATA_DOUBLE) THEN lhs = rhs%r64 ELSE CALL assignment_error(rhs, 'scalar double') @@ -1840,7 +1839,7 @@ CONTAINS REAL(c_double), DIMENSION(:), INTENT(OUT), POINTER :: lhs CLASS(lammps_fix_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_DOUBLE_1D ) THEN + IF (rhs%datatype == DATA_DOUBLE_1D) THEN lhs => rhs%r64_vec ELSE CALL assignment_error(rhs, 'vector of doubles') @@ -1851,7 +1850,7 @@ CONTAINS REAL(c_double), DIMENSION(:,:), INTENT(OUT), POINTER :: lhs CLASS(lammps_fix_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_DOUBLE_2D ) THEN + IF (rhs%datatype == DATA_DOUBLE_2D) THEN lhs => rhs%r64_mat ELSE CALL assignment_error(rhs, 'matrix of doubles') @@ -1865,7 +1864,7 @@ CONTAINS REAL(c_double), INTENT(OUT) :: lhs CLASS(lammps_variable_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_DOUBLE ) THEN + IF (rhs%datatype == DATA_DOUBLE) THEN lhs = rhs%r64 ELSE CALL assignment_error(rhs, 'scalar double') @@ -1876,9 +1875,9 @@ CONTAINS REAL(c_double), DIMENSION(:), ALLOCATABLE, INTENT(OUT) :: lhs CLASS(lammps_variable_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_DOUBLE_1D ) THEN - IF ( ALLOCATED(lhs) ) DEALLOCATE(lhs) - ALLOCATE( lhs(SIZE(rhs%r64_vec)) ) + IF (rhs%datatype == DATA_DOUBLE_1D) THEN + IF (ALLOCATED(lhs)) DEALLOCATE(lhs) + ALLOCATE(lhs(SIZE(rhs%r64_vec))) lhs = rhs%r64_vec ELSE CALL assignment_error(rhs, 'vector of doubles') @@ -1889,9 +1888,9 @@ CONTAINS CHARACTER(LEN=*), INTENT(OUT) :: lhs CLASS(lammps_variable_data), INTENT(IN) :: rhs - IF ( rhs%datatype == DATA_STRING ) THEN + IF (rhs%datatype == DATA_STRING) THEN lhs = rhs%str - IF ( LEN_TRIM(rhs%str) > LEN(lhs) ) THEN + IF (LEN_TRIM(rhs%str) > LEN(lhs)) THEN CALL lmp_error(rhs%lammps_instance, LMP_ERROR_WARNING, & 'String provided by user required truncation [Fortran API]') END IF diff --git a/unittest/fortran/test_fortran_box.f90 b/unittest/fortran/test_fortran_box.f90 index 2123ae0c15..164a8a97b1 100644 --- a/unittest/fortran/test_fortran_box.f90 +++ b/unittest/fortran/test_fortran_box.f90 @@ -23,7 +23,7 @@ SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close") lmp%handle = c_null_ptr END SUBROUTINE f_lammps_close -SUBROUTINE f_lammps_box_setup () BIND(C) +SUBROUTINE f_lammps_box_setup() BIND(C) USE liblammps USE keepstuff, ONLY : lmp, demo_input IMPLICIT NONE @@ -39,84 +39,84 @@ SUBROUTINE f_lammps_delete_everything() BIND(C) CALL lmp%command("delete_atoms group all"); END SUBROUTINE f_lammps_delete_everything -FUNCTION f_lammps_extract_box_xlo () BIND(C) +FUNCTION f_lammps_extract_box_xlo() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_extract_box_xlo - REAL (c_double) :: boxdim(3) + REAL(c_double) :: f_lammps_extract_box_xlo + REAL(c_double) :: boxdim(3) CALL lmp%extract_box(boxlo=boxdim) f_lammps_extract_box_xlo = boxdim(1) END FUNCTION f_lammps_extract_box_xlo -FUNCTION f_lammps_extract_box_xhi () BIND(C) +FUNCTION f_lammps_extract_box_xhi() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_extract_box_xhi - REAL (c_double) :: boxdim(3) + REAL(c_double) :: f_lammps_extract_box_xhi + REAL(c_double) :: boxdim(3) CALL lmp%extract_box(boxhi=boxdim) f_lammps_extract_box_xhi = boxdim(1) END FUNCTION f_lammps_extract_box_xhi -FUNCTION f_lammps_extract_box_ylo () BIND(C) +FUNCTION f_lammps_extract_box_ylo() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_extract_box_ylo - REAL (c_double) :: boxdim(3) + REAL(c_double) :: f_lammps_extract_box_ylo + REAL(c_double) :: boxdim(3) CALL lmp%extract_box(boxlo=boxdim) f_lammps_extract_box_ylo = boxdim(2) END FUNCTION f_lammps_extract_box_ylo -FUNCTION f_lammps_extract_box_yhi () BIND(C) +FUNCTION f_lammps_extract_box_yhi() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_extract_box_yhi - REAL (c_double) :: boxdim(3) + REAL(c_double) :: f_lammps_extract_box_yhi + REAL(c_double) :: boxdim(3) CALL lmp%extract_box(boxhi=boxdim) f_lammps_extract_box_yhi = boxdim(2) END FUNCTION f_lammps_extract_box_yhi -FUNCTION f_lammps_extract_box_zlo () BIND(C) +FUNCTION f_lammps_extract_box_zlo() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_extract_box_zlo - REAL (c_double) :: boxdim(3) + REAL(c_double) :: f_lammps_extract_box_zlo + REAL(c_double) :: boxdim(3) CALL lmp%extract_box(boxlo=boxdim) f_lammps_extract_box_zlo = boxdim(2) END FUNCTION f_lammps_extract_box_zlo -FUNCTION f_lammps_extract_box_zhi () BIND(C) +FUNCTION f_lammps_extract_box_zhi() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_extract_box_zhi - REAL (c_double) :: boxdim(3) + REAL(c_double) :: f_lammps_extract_box_zhi + REAL(c_double) :: boxdim(3) CALL lmp%extract_box(boxhi=boxdim) f_lammps_extract_box_zhi = boxdim(2) END FUNCTION f_lammps_extract_box_zhi -SUBROUTINE f_lammps_reset_box_2x () BIND(C) +SUBROUTINE f_lammps_reset_box_2x() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: newlo(3), newhi(3), xy, yz, xz + REAL(c_double) :: newlo(3), newhi(3), xy, yz, xz xy = 0.0_c_double yz = 0.0_c_double diff --git a/unittest/fortran/test_fortran_extract_atom.f90 b/unittest/fortran/test_fortran_extract_atom.f90 index eb55754561..262e5de47d 100644 --- a/unittest/fortran/test_fortran_extract_atom.f90 +++ b/unittest/fortran/test_fortran_extract_atom.f90 @@ -22,7 +22,7 @@ SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close") lmp%handle = c_null_ptr END SUBROUTINE f_lammps_close -SUBROUTINE f_lammps_setup_extract_atom () BIND(C) +SUBROUTINE f_lammps_setup_extract_atom() BIND(C) USE LIBLAMMPS USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input IMPLICIT NONE @@ -32,91 +32,91 @@ SUBROUTINE f_lammps_setup_extract_atom () BIND(C) CALL lmp%commands_list(pair_input) END SUBROUTINE f_lammps_setup_extract_atom -FUNCTION f_lammps_extract_atom_mass () BIND(C) - USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double +FUNCTION f_lammps_extract_atom_mass() BIND(C) + 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 +FUNCTION f_lammps_extract_atom_tag_int(i) BIND(C) + 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 +FUNCTION f_lammps_extract_atom_tag_int64(i) BIND(C) + 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 +SUBROUTINE f_lammps_extract_atom_x(i, x) BIND(C) + 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 +SUBROUTINE f_lammps_extract_atom_v(i, v) BIND(C) + 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) diff --git a/unittest/fortran/test_fortran_extract_compute.f90 b/unittest/fortran/test_fortran_extract_compute.f90 index 8f5bbdfd51..e3515f2a7a 100644 --- a/unittest/fortran/test_fortran_extract_compute.f90 +++ b/unittest/fortran/test_fortran_extract_compute.f90 @@ -22,7 +22,7 @@ SUBROUTINE f_lammps_close() BIND(C) lmp%handle = c_null_ptr END SUBROUTINE f_lammps_close -SUBROUTINE f_lammps_setup_extract_compute () BIND(C) +SUBROUTINE f_lammps_setup_extract_compute() BIND(C) USE LIBLAMMPS USE keepstuff, ONLY : lmp, big_input, cont_input, more_input, pair_input IMPLICIT NONE @@ -42,91 +42,91 @@ SUBROUTINE f_lammps_setup_extract_compute () BIND(C) CALL lmp%command("run 0") ! must be here, otherwise will SEGFAULT 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 +FUNCTION f_lammps_extract_compute_peratom_vector(i) BIND(C) + 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 +FUNCTION f_lammps_extract_compute_peratom_array(i,j) BIND(C) + 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 +FUNCTION f_lammps_extract_compute_global_scalar() BIND(C) + 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 +FUNCTION f_lammps_extract_compute_global_vector(i) BIND(C) + 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 +FUNCTION f_lammps_extract_compute_global_array(i,j) BIND(C) + 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 +FUNCTION f_lammps_extract_compute_local_vector(i) BIND(C) + 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 +FUNCTION f_lammps_extract_compute_local_array(i, j) BIND(C) + 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) diff --git a/unittest/fortran/test_fortran_extract_fix.f90 b/unittest/fortran/test_fortran_extract_fix.f90 index 7d5e18016b..24f90553a5 100644 --- a/unittest/fortran/test_fortran_extract_fix.f90 +++ b/unittest/fortran/test_fortran_extract_fix.f90 @@ -22,7 +22,7 @@ SUBROUTINE f_lammps_close() BIND(C) lmp%handle = C_NULL_PTR END SUBROUTINE f_lammps_close -SUBROUTINE f_lammps_setup_extract_fix () BIND(C) +SUBROUTINE f_lammps_setup_extract_fix() BIND(C) USE LIBLAMMPS USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input, more_input IMPLICIT NONE @@ -40,59 +40,59 @@ SUBROUTINE f_lammps_setup_extract_fix () BIND(C) CALL lmp%command("run 1") ! must be 1, otherwise move/recenter won't happen 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 +FUNCTION f_lammps_extract_fix_global_scalar() BIND(C) RESULT(scalar) + 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 +FUNCTION f_lammps_extract_fix_global_vector(i) BIND(C) RESULT(element) + 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 +FUNCTION f_lammps_extract_fix_global_array(i,j) BIND(C) RESULT(element) + 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 +FUNCTION f_lammps_extract_fix_peratom_vector(i) BIND(C) + 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 +FUNCTION f_lammps_extract_fix_peratom_array(i,j) BIND(C) + 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) diff --git a/unittest/fortran/test_fortran_extract_global.f90 b/unittest/fortran/test_fortran_extract_global.f90 index f89087869c..5add92c1be 100644 --- a/unittest/fortran/test_fortran_extract_global.f90 +++ b/unittest/fortran/test_fortran_extract_global.f90 @@ -22,7 +22,7 @@ SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close") lmp%handle = c_null_ptr END SUBROUTINE f_lammps_close -SUBROUTINE f_lammps_setup_extract_global () BIND(C) +SUBROUTINE f_lammps_setup_extract_global() BIND(C) USE LIBLAMMPS USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input IMPLICIT NONE @@ -33,12 +33,12 @@ SUBROUTINE f_lammps_setup_extract_global () BIND(C) CALL lmp%command('run 0') END SUBROUTINE f_lammps_setup_extract_global -SUBROUTINE f_lammps_setup_full_extract_global () BIND(C) +SUBROUTINE f_lammps_setup_full_extract_global() BIND(C) USE LIBLAMMPS USE keepstuff, ONLY : lmp IMPLICIT NONE INTERFACE - SUBROUTINE f_lammps_setup_extract_global () BIND(C) + SUBROUTINE f_lammps_setup_extract_global() BIND(C) END SUBROUTINE f_lammps_setup_extract_global END INTERFACE @@ -50,422 +50,428 @@ SUBROUTINE f_lammps_setup_full_extract_global () BIND(C) CALL lmp%command('run 0') 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 +FUNCTION f_lammps_extract_global_units() BIND(C) RESULT(success) + USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int USE LIBLAMMPS USE keepstuff, ONLY : lmp IMPLICIT NONE - INTEGER (C_int) :: success - CHARACTER (LEN=16) :: units + 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 + IF (TRIM(units) == 'lj') THEN + 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 +FUNCTION f_lammps_extract_global_ntimestep() BIND(C) + 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 + +FUNCTION f_lammps_extract_global_ntimestep_big() BIND(C) + 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 +FUNCTION f_lammps_extract_global_dt() BIND(C) + 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 +SUBROUTINE f_lammps_extract_global_boxlo(C_boxlo) BIND(C) + 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 +SUBROUTINE f_lammps_extract_global_boxhi(C_boxhi) BIND(C) + 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 +FUNCTION f_lammps_extract_global_boxxlo() BIND(C) RESULT(C_boxxlo) + 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 +FUNCTION f_lammps_extract_global_boxxhi() BIND(C) RESULT(C_boxxhi) + 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 +FUNCTION f_lammps_extract_global_boxylo() BIND(C) RESULT(C_boxylo) + 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 +FUNCTION f_lammps_extract_global_boxyhi() BIND(C) RESULT(C_boxyhi) + 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 +FUNCTION f_lammps_extract_global_boxzlo() BIND(C) RESULT(C_boxzlo) + 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 +FUNCTION f_lammps_extract_global_boxzhi() BIND(C) RESULT(C_boxzhi) + 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 +SUBROUTINE f_lammps_extract_global_periodicity(C_periodicity) BIND(C) + 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 +FUNCTION f_lammps_extract_global_triclinic() BIND(C) + 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 +FUNCTION f_lammps_extract_global_xy() BIND(C) RESULT(C_xy) + 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 +FUNCTION f_lammps_extract_global_xz() BIND(C) RESULT(C_xz) + 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 +FUNCTION f_lammps_extract_global_yz() BIND(C) RESULT(C_yz) + 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 +FUNCTION f_lammps_extract_global_natoms() BIND(C) + 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 + +FUNCTION f_lammps_extract_global_natoms_big() BIND(C) + 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 +FUNCTION f_lammps_extract_global_nbonds() BIND(C) + 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 + +FUNCTION f_lammps_extract_global_nbonds_big() BIND(C) + 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 +FUNCTION f_lammps_extract_global_nangles() BIND(C) + 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 + +FUNCTION f_lammps_extract_global_nangles_big() BIND(C) + 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 +FUNCTION f_lammps_extract_global_ndihedrals() BIND(C) + 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 + +FUNCTION f_lammps_extract_global_ndihedrals_big() BIND(C) + 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 +FUNCTION f_lammps_extract_global_nimpropers() BIND(C) + 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 + +FUNCTION f_lammps_extract_global_nimpropers_big() BIND(C) + 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 END FUNCTION f_lammps_extract_global_nimpropers_big -FUNCTION f_lammps_extract_global_ntypes () BIND(C) - USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int +FUNCTION f_lammps_extract_global_ntypes() BIND(C) + 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 +FUNCTION f_lammps_extract_global_nlocal() BIND(C) + 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 +FUNCTION f_lammps_extract_global_nghost() BIND(C) + 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 +FUNCTION f_lammps_extract_global_nmax() BIND(C) + 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 +FUNCTION f_lammps_extract_global_boltz() BIND(C) RESULT(C_k_B) + 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 +FUNCTION f_lammps_extract_global_hplanck() BIND(C) RESULT(C_h) + 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 +FUNCTION f_lammps_extract_global_angstrom() BIND(C) RESULT(Angstrom) + 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 +FUNCTION f_lammps_extract_global_femtosecond() BIND(C) RESULT(fs) + 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 diff --git a/unittest/fortran/test_fortran_extract_variable.f90 b/unittest/fortran/test_fortran_extract_variable.f90 index 1e05dd5a27..34ccb766de 100644 --- a/unittest/fortran/test_fortran_extract_variable.f90 +++ b/unittest/fortran/test_fortran_extract_variable.f90 @@ -42,7 +42,7 @@ CONTAINS c_absolute_path = c_path_join(c_test_input_directory, c_filename) length = c_strlen(c_absolute_path) CALL C_F_POINTER(c_absolute_path, F_absolute_path, [length]) - ALLOCATE( CHARACTER(LEN=length) :: absolute_path ) + ALLOCATE(CHARACTER(LEN=length) :: absolute_path) DO i = 1, length absolute_path(i:i) = F_absolute_path(i) END DO @@ -159,7 +159,7 @@ SUBROUTINE f_lammps_setup_extract_variable () BIND(C) CALL lmp%command('variable greeting file ' // absolute_path('greetings.txt')) CALL lmp%command('variable atfile atomfile ' & // absolute_path('atomdata.txt')) - IF ( lmp%config_has_package('PYTHON') ) THEN + IF (lmp%config_has_package('PYTHON')) THEN CALL lmp%command(py_input) CALL lmp%command('variable py python square_it') END IF @@ -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 @@ -182,7 +182,7 @@ FUNCTION f_lammps_extract_variable_index_1 () BIND(C) CHARACTER(LEN=256) :: str str = lmp%extract_variable("idx") - IF ( trim(str) == 'hello' ) THEN + IF (trim(str) == 'hello') THEN f_lammps_extract_variable_index_1 = 1_c_int ELSE f_lammps_extract_variable_index_1 = 0_c_int @@ -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 @@ -198,7 +198,7 @@ FUNCTION f_lammps_extract_variable_index_2 () BIND(C) CHARACTER(LEN=256) :: str str = lmp%extract_variable("idx") - IF ( trim(str) == 'goodbye' ) THEN + IF (trim(str) == 'goodbye') THEN f_lammps_extract_variable_index_2 = 1_c_int ELSE f_lammps_extract_variable_index_2 = 0_c_int @@ -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 diff --git a/unittest/fortran/test_fortran_gather_scatter.f90 b/unittest/fortran/test_fortran_gather_scatter.f90 index dd9182afaa..69bb0e030f 100644 --- a/unittest/fortran/test_fortran_gather_scatter.f90 +++ b/unittest/fortran/test_fortran_gather_scatter.f90 @@ -22,7 +22,7 @@ SUBROUTINE f_lammps_close() BIND(C) lmp%handle = c_null_ptr END SUBROUTINE f_lammps_close -SUBROUTINE f_lammps_setup_gather_scatter () BIND(C) +SUBROUTINE f_lammps_setup_gather_scatter() BIND(C) USE LIBLAMMPS USE keepstuff, ONLY : lmp, big_input, cont_input, more_input IMPLICIT NONE @@ -33,7 +33,7 @@ SUBROUTINE f_lammps_setup_gather_scatter () BIND(C) CALL lmp%commands_list(more_input) END SUBROUTINE f_lammps_setup_gather_scatter -FUNCTION f_lammps_gather_atoms_mask (i) BIND(C) +FUNCTION f_lammps_gather_atoms_mask(i) BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int USE LIBLAMMPS USE keepstuff, ONLY : lmp @@ -46,7 +46,7 @@ FUNCTION f_lammps_gather_atoms_mask (i) BIND(C) f_lammps_gather_atoms_mask = mask(i) END FUNCTION f_lammps_gather_atoms_mask -FUNCTION f_lammps_gather_atoms_position (i) BIND(C) +FUNCTION f_lammps_gather_atoms_position(i) BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double USE LIBLAMMPS USE keepstuff, ONLY : lmp @@ -59,7 +59,7 @@ FUNCTION f_lammps_gather_atoms_position (i) BIND(C) f_lammps_gather_atoms_position = positions(i) END FUNCTION f_lammps_gather_atoms_position -FUNCTION f_lammps_gather_atoms_concat_mask (i) BIND(C) +FUNCTION f_lammps_gather_atoms_concat_mask(i) BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int USE LIBLAMMPS USE keepstuff, ONLY : lmp @@ -72,7 +72,7 @@ FUNCTION f_lammps_gather_atoms_concat_mask (i) BIND(C) CALL lmp%gather_atoms_concat('mask', 1_c_int, mask) CALL lmp%gather_atoms_concat('id', 1_c_int, tag) DO j = 1, SIZE(tag) - IF ( tag(j) == i ) THEN + IF (tag(j) == i) THEN f_lammps_gather_atoms_concat_mask = mask(j) RETURN END IF @@ -80,7 +80,7 @@ FUNCTION f_lammps_gather_atoms_concat_mask (i) BIND(C) f_lammps_gather_atoms_concat_mask = -1 END FUNCTION f_lammps_gather_atoms_concat_mask -FUNCTION f_lammps_gather_atoms_concat_position (xyz, id) BIND(C) +FUNCTION f_lammps_gather_atoms_concat_position(xyz, id) BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double USE LIBLAMMPS USE keepstuff, ONLY : lmp @@ -94,13 +94,13 @@ FUNCTION f_lammps_gather_atoms_concat_position (xyz, id) BIND(C) CALL lmp%gather_atoms_concat('x', 3_c_int, positions) CALL lmp%gather_atoms_concat('id', 1_c_int, tag) DO j = 1, SIZE(tag) - IF ( tag(j) == id ) THEN + IF (tag(j) == id) THEN f_lammps_gather_atoms_concat_position = positions((j-1)*3 + xyz) END IF END DO END FUNCTION f_lammps_gather_atoms_concat_position -FUNCTION f_lammps_gather_atoms_subset_mask (i) BIND(C) +FUNCTION f_lammps_gather_atoms_subset_mask(i) BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int USE LIBLAMMPS USE keepstuff, ONLY : lmp @@ -113,7 +113,7 @@ FUNCTION f_lammps_gather_atoms_subset_mask (i) BIND(C) CALL lmp%gather_atoms_subset('mask', 1_c_int, tag, mask) DO j = 1, SIZE(tag) - IF ( tag(j) == i ) THEN + IF (tag(j) == i) THEN f_lammps_gather_atoms_subset_mask = mask(j) RETURN END IF @@ -121,7 +121,7 @@ FUNCTION f_lammps_gather_atoms_subset_mask (i) BIND(C) f_lammps_gather_atoms_subset_mask = -1 END FUNCTION f_lammps_gather_atoms_subset_mask -FUNCTION f_lammps_gather_atoms_subset_position (xyz,id) BIND(C) +FUNCTION f_lammps_gather_atoms_subset_position(xyz,id) BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double USE LIBLAMMPS USE keepstuff, ONLY : lmp @@ -134,7 +134,7 @@ FUNCTION f_lammps_gather_atoms_subset_position (xyz,id) BIND(C) CALL lmp%gather_atoms_subset('x', 3_c_int, tag, positions) DO j = 1, SIZE(tag) - IF ( tag(j) == id ) THEN + IF (tag(j) == id) THEN f_lammps_gather_atoms_subset_position = positions((j-1)*3 + xyz) RETURN END IF diff --git a/unittest/fortran/test_fortran_get_thermo.f90 b/unittest/fortran/test_fortran_get_thermo.f90 index d1b193e188..7911ab07d5 100644 --- a/unittest/fortran/test_fortran_get_thermo.f90 +++ b/unittest/fortran/test_fortran_get_thermo.f90 @@ -23,7 +23,7 @@ SUBROUTINE f_lammps_close() BIND(C) lmp%handle = c_null_ptr END SUBROUTINE f_lammps_close -SUBROUTINE f_lammps_get_thermo_setup () BIND(C) +SUBROUTINE f_lammps_get_thermo_setup() BIND(C) USE liblammps USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input IMPLICIT NONE @@ -33,122 +33,122 @@ SUBROUTINE f_lammps_get_thermo_setup () BIND(C) CALL lmp%commands_list(pair_input) END SUBROUTINE f_lammps_get_thermo_setup -FUNCTION f_lammps_get_thermo_natoms () BIND(C) +FUNCTION f_lammps_get_thermo_natoms() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_natoms + REAL(c_double) :: f_lammps_get_thermo_natoms f_lammps_get_thermo_natoms = lmp%get_thermo('atoms') END FUNCTION f_lammps_get_thermo_natoms -FUNCTION f_lammps_get_thermo_dt () BIND (C) +FUNCTION f_lammps_get_thermo_dt() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_dt + REAL(c_double) :: f_lammps_get_thermo_dt f_lammps_get_thermo_dt = lmp%get_thermo('dt') END FUNCTION f_lammps_get_thermo_dt -FUNCTION f_lammps_get_thermo_vol () BIND (C) +FUNCTION f_lammps_get_thermo_vol() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_vol + REAL(c_double) :: f_lammps_get_thermo_vol f_lammps_get_thermo_vol = lmp%get_thermo('vol') END FUNCTION f_lammps_get_thermo_vol -FUNCTION f_lammps_get_thermo_lx () BIND (C) +FUNCTION f_lammps_get_thermo_lx() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_lx + REAL(c_double) :: f_lammps_get_thermo_lx f_lammps_get_thermo_lx = lmp%get_thermo('lx') END FUNCTION f_lammps_get_thermo_lx -FUNCTION f_lammps_get_thermo_ly () BIND (C) +FUNCTION f_lammps_get_thermo_ly() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_ly + REAL(c_double) :: f_lammps_get_thermo_ly f_lammps_get_thermo_ly = lmp%get_thermo('ly') END FUNCTION f_lammps_get_thermo_ly -FUNCTION f_lammps_get_thermo_lz () BIND (C) +FUNCTION f_lammps_get_thermo_lz() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_lz + REAL(c_double) :: f_lammps_get_thermo_lz f_lammps_get_thermo_lz = lmp%get_thermo('lz') END FUNCTION f_lammps_get_thermo_lz -FUNCTION f_lammps_get_thermo_xlo () BIND (C) +FUNCTION f_lammps_get_thermo_xlo() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_xlo + REAL(c_double) :: f_lammps_get_thermo_xlo f_lammps_get_thermo_xlo = lmp%get_thermo('xlo') END FUNCTION f_lammps_get_thermo_xlo -FUNCTION f_lammps_get_thermo_xhi () BIND (C) +FUNCTION f_lammps_get_thermo_xhi() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_xhi + REAL(c_double) :: f_lammps_get_thermo_xhi f_lammps_get_thermo_xhi = lmp%get_thermo('xhi') END FUNCTION f_lammps_get_thermo_xhi -FUNCTION f_lammps_get_thermo_ylo () BIND (C) +FUNCTION f_lammps_get_thermo_ylo() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_ylo + REAL(c_double) :: f_lammps_get_thermo_ylo f_lammps_get_thermo_ylo = lmp%get_thermo('ylo') END FUNCTION f_lammps_get_thermo_ylo -FUNCTION f_lammps_get_thermo_yhi () BIND (C) +FUNCTION f_lammps_get_thermo_yhi() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_yhi + REAL(c_double) :: f_lammps_get_thermo_yhi f_lammps_get_thermo_yhi = lmp%get_thermo('yhi') END FUNCTION f_lammps_get_thermo_yhi -FUNCTION f_lammps_get_thermo_zlo () BIND (C) +FUNCTION f_lammps_get_thermo_zlo() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_zlo + REAL(c_double) :: f_lammps_get_thermo_zlo f_lammps_get_thermo_zlo = lmp%get_thermo('zlo') END FUNCTION f_lammps_get_thermo_zlo -FUNCTION f_lammps_get_thermo_zhi () BIND (C) +FUNCTION f_lammps_get_thermo_zhi() BIND(C) USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double USE liblammps USE keepstuff, ONLY : lmp IMPLICIT NONE - REAL (c_double) :: f_lammps_get_thermo_zhi + REAL(c_double) :: f_lammps_get_thermo_zhi f_lammps_get_thermo_zhi = lmp%get_thermo('zhi') END FUNCTION f_lammps_get_thermo_zhi diff --git a/unittest/fortran/test_fortran_properties.f90 b/unittest/fortran/test_fortran_properties.f90 index e8ea330bd6..32f02789af 100644 --- a/unittest/fortran/test_fortran_properties.f90 +++ b/unittest/fortran/test_fortran_properties.f90 @@ -1,78 +1,78 @@ -FUNCTION f_lammps_version () BIND(C) - USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int +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 + 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 +SUBROUTINE f_lammps_memory_usage(meminfo) BIND(C) + 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 +FUNCTION f_lammps_get_mpi_comm() BIND(C) + 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 +FUNCTION f_lammps_extract_setting(Cstr) BIND(C) + 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 + CHARACTER(LEN=:), ALLOCATABLE :: Fstr i = 1 DO WHILE (Cstr(i) /= ACHAR(0)) i = i + 1 END DO strlen = i - allocate ( CHARACTER(LEN=strlen) :: Fstr) + allocate (CHARACTER(LEN=strlen) :: Fstr) FORALL (i=1:strlen) 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 +FUNCTION f_lammps_has_error() BIND(C) + 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 + IF (lmp%has_error()) THEN + 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