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implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them

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This commit is contained in:
Karl Hammond
2022-10-19 18:40:12 -05:00
parent 9a732ba513
commit b51c50294e
7 changed files with 578 additions and 53 deletions
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31
unittest/fortran/test_fortran_properties.f90
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@ -29,7 +29,7 @@ FUNCTION f_lammps_get_mpi_comm() BIND(C)
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, c_null_char
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
@ -39,7 +39,7 @@ FUNCTION f_lammps_extract_setting(Cstr) BIND(C)
CHARACTER(LEN=:), ALLOCATABLE :: Fstr
i = 1
DO WHILE (Cstr(i) /= ACHAR(0))
DO WHILE (Cstr(i) /= c_null_char)
i = i + 1
END DO
strlen = i
@ -66,7 +66,8 @@ FUNCTION f_lammps_has_error() BIND(C)
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, &
c_null_char
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
@ -83,7 +84,29 @@ FUNCTION f_lammps_get_last_error_message(errmesg, errlen) BIND(C)
! and copy to C style string
DO i=1, errlen
errmesg(i) = buffer(i:i)
IF (buffer(i:i) == ACHAR(0)) EXIT
IF (buffer(i:i) == c_null_char) EXIT
END DO
DEALLOCATE(buffer)
END FUNCTION f_lammps_get_last_error_message
FUNCTION f_lammps_get_image_flags_int(ix, iy, iz) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: ix, iy, iz
INTEGER(c_int) :: f_lammps_get_image_flags_int
f_lammps_get_image_flags_int = lmp%encode_image_flags(ix, iy, iz)
END FUNCTION f_lammps_get_image_flags_int
FUNCTION f_lammps_get_image_flags_bigint(ix, iy, iz) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: ix, iy, iz
INTEGER(c_int64_t) :: f_lammps_get_image_flags_bigint
f_lammps_get_image_flags_bigint = lmp%encode_image_flags(ix, iy, iz)
END FUNCTION f_lammps_get_image_flags_bigint