113 lines
3.3 KiB
Fortran
113 lines
3.3 KiB
Fortran
FUNCTION f_lammps_version() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE liblammps
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_version
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f_lammps_version = lmp%version()
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END FUNCTION f_lammps_version
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SUBROUTINE f_lammps_memory_usage(meminfo) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
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USE liblammps
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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REAL(c_double), DIMENSION(3), INTENT(OUT) :: meminfo
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CALL lmp%memory_usage(meminfo)
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END SUBROUTINE f_lammps_memory_usage
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FUNCTION f_lammps_get_mpi_comm() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE liblammps
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_get_mpi_comm
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f_lammps_get_mpi_comm = lmp%get_mpi_comm()
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END FUNCTION f_lammps_get_mpi_comm
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FUNCTION f_lammps_extract_setting(Cstr) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_char, c_null_char
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USE keepstuff, ONLY : lmp
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USE LIBLAMMPS
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_extract_setting
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CHARACTER(KIND=c_char, LEN=1), DIMENSION(*), INTENT(IN) :: Cstr
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INTEGER :: strlen, i
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CHARACTER(LEN=:), ALLOCATABLE :: Fstr
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i = 1
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DO WHILE (Cstr(i) /= c_null_char)
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i = i + 1
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END DO
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strlen = i
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ALLOCATE(CHARACTER(LEN=strlen) :: Fstr)
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DO i = 1, strlen
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Fstr(i:i) = Cstr(i)
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END DO
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f_lammps_extract_setting = lmp%extract_setting(Fstr)
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DEALLOCATE(Fstr)
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END FUNCTION f_lammps_extract_setting
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FUNCTION f_lammps_has_error() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE keepstuff, ONLY : lmp
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USE LIBLAMMPS
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_has_error
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IF (lmp%has_error()) THEN
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f_lammps_has_error = 1_c_int
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ELSE
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f_lammps_has_error = 0_c_int
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END IF
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END FUNCTION f_lammps_has_error
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FUNCTION f_lammps_get_last_error_message(errmesg, errlen) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_char, c_ptr, C_F_POINTER, &
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c_null_char
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USE keepstuff, ONLY : lmp
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USE LIBLAMMPS
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_get_last_error_message
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CHARACTER(KIND=c_char), DIMENSION(*) :: errmesg
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INTEGER(c_int), VALUE, INTENT(IN) :: errlen
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CHARACTER(LEN=:), ALLOCATABLE :: buffer
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INTEGER :: status, i
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! copy error message to buffer
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ALLOCATE(CHARACTER(errlen) :: buffer)
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CALL lmp%get_last_error_message(buffer, status)
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f_lammps_get_last_error_message = status
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! and copy to C style string
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DO i=1, errlen
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errmesg(i) = buffer(i:i)
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IF (buffer(i:i) == c_null_char) EXIT
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END DO
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DEALLOCATE(buffer)
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END FUNCTION f_lammps_get_last_error_message
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FUNCTION f_lammps_get_image_flags_int(ix, iy, iz) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
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USE keepstuff, ONLY : lmp
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USE LIBLAMMPS
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: ix, iy, iz
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INTEGER(c_int) :: f_lammps_get_image_flags_int
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f_lammps_get_image_flags_int = lmp%encode_image_flags(ix, iy, iz)
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END FUNCTION f_lammps_get_image_flags_int
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FUNCTION f_lammps_get_image_flags_bigint(ix, iy, iz) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t
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USE keepstuff, ONLY : lmp
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USE LIBLAMMPS
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: ix, iy, iz
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INTEGER(c_int64_t) :: f_lammps_get_image_flags_bigint
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f_lammps_get_image_flags_bigint = lmp%encode_image_flags(ix, iy, iz)
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END FUNCTION f_lammps_get_image_flags_bigint
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