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propagate changes from library.cpp/library.h to swig and plugin interface

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This commit is contained in:
Axel Kohlmeyer
2025-04-25 17:04:32 -04:00
parent 1969c28e0c
commit d406289a7a
4 changed files with 109 additions and 38 deletions
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52
fortran/lammps.f90
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@ -74,7 +74,9 @@ MODULE LIBLAMMPS
LMP_VAR_EQUAL = 0, & ! equal-style variables (and compatible)
LMP_VAR_ATOM = 1, & ! atom-style variables
LMP_VAR_VECTOR = 2, & ! vector variables
LMP_VAR_STRING = 3 ! string variables (everything else)
LMP_VAR_STRING = 3, & ! string variables (everything else)
LMP_NEIGH_HALF = 0, & ! request (default) half neighbor list
LMP_NEIGH_FULL = 1 ! request full neighbor list
! Constants we set once (in the constructor) and never need to check again
INTEGER(c_int), SAVE :: SIZE_TAGINT, SIZE_BIGINT, SIZE_IMAGEINT
@ -195,10 +197,11 @@ MODULE LIBLAMMPS
PROCEDURE, PRIVATE :: lmp_create_atoms_bigbig
GENERIC :: create_atoms => lmp_create_atoms_int, &
lmp_create_atoms_bigbig
PROCEDURE :: find_pair_neighlist => lmp_find_pair_neighlist
PROCEDURE :: find_fix_neighlist => lmp_find_fix_neighlist
PROCEDURE :: find_compute_neighlist => lmp_find_compute_neighlist
PROCEDURE :: neighlist_num_elements => lmp_neighlist_num_elements
PROCEDURE :: find_pair_neighlist => lmp_find_pair_neighlist
PROCEDURE :: find_fix_neighlist => lmp_find_fix_neighlist
PROCEDURE :: find_compute_neighlist => lmp_find_compute_neighlist
PROCEDURE :: request_single_neighlist => lmp_request_single_neighlist
PROCEDURE :: neighlist_num_elements => lmp_neighlist_num_elements
PROCEDURE :: neighlist_element_neighbors => lmp_neighlist_element_neighbors
PROCEDURE :: version => lmp_version
PROCEDURE, NOPASS :: get_os_info => lmp_get_os_info
@ -778,6 +781,15 @@ MODULE LIBLAMMPS
INTEGER(c_int) :: lammps_find_compute_neighlist
END FUNCTION lammps_find_compute_neighlist
FUNCTION lammps_request_single_neighlist(handle, id, flags, cutoff) BIND(C)
IMPORT :: c_int, c_double, c_ptr
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle, id
INTEGER(c_int), VALUE :: flags
REAL(c_double), VALUE :: cutoff
INTEGER(c_int) :: lammps_request_single_neighlist
END FUNCTION lammps_request_single_neighlist
FUNCTION lammps_neighlist_num_elements(handle, idx) BIND(C)
IMPORT :: c_ptr, c_int
TYPE(c_ptr), VALUE :: handle
@ -2942,6 +2954,36 @@ CONTAINS
CALL lammps_free(Cid)
END FUNCTION lmp_find_compute_neighlist
! equivalent function to lammps_request_single_neighlist
INTEGER(c_int) FUNCTION lmp_request_single_neighlist(self, id, flags, cutoff) RESULT(idx)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
INTEGER(c_int), INTENT(IN), OPTIONAL :: flags
REAL(c_double), INTENT(IN), OPTIONAL :: cutoff
TYPE(c_ptr) :: Cid
INTEGER(c_int) :: Cflags
REAL(c_double) :: Ccutoff
IF (PRESENT(flags)) THEN
Cflags = flags
ELSE
Cflags = LMP_NEIGH_HALF
END IF
IF (PRESENT(cutoff)) THEN
Ccutoff = cutoff
ELSE
Ccutoff = 1.0_c_double
END IF
Cid = f2c_string(id)
idx = lammps_request_single_neighlist(self%handle, Cid, Cflags, Ccutoff)
IF (idx < 0) THEN
CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, &
'neighbor list build failed [Fortran/request_single_neighlist]')
END IF
CALL lammps_free(Cid)
END FUNCTION lmp_request_single_neighlist
INTEGER(c_int) FUNCTION lmp_neighlist_num_elements(self, idx) RESULT(inum)
CLASS(lammps), INTENT(IN) :: self
INTEGER(c_int), INTENT(IN) :: idx