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Optional arguments for find_*_neighlist

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Karl Hammond 2022-10-28 21:01:12 -05:00
parent 73bf0334e4
commit d3ed99c7f8
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2 changed files with 24 additions and 12 deletions
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16
doc/src/Fortran.rst
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@ -1553,7 +1553,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
--------
.. f:function:: find_fix_neighlist()
.. f:function:: find_fix_neighlist(id[, reqid])
Find index of a neighbor list requested by a fix.
@ -1564,15 +1564,15 @@ Procedures Bound to the :f:type:`lammps` Derived Type
fixes with multiple neighbor list requests.
:p character(len=\*) id: Identifier of fix instance
:p integer(c_int) reqid: request ID to identify the neighbor list in cases
in which there are multiple requests from the same fix.
:o integer(c_int) reqid: request ID to identify the neighbor list in cases
in which there are multiple requests from the same fix. Default: 0.
:to: :cpp:func:`lammps_find_fix_neighlist`
:r index: neighbor list index if found, otherwise :math:`-1`
:rtype index: integer(c_int)
--------
.. f:function:: find_compute_neighlist()
.. f:function:: find_compute_neighlist(id[, reqid])
Find index of a neighbor list requested by a compute.
@ -1582,11 +1582,11 @@ Procedures Bound to the :f:type:`lammps` Derived Type
the request ID. The request ID is typically zero, but will be :math:`> 0`
in case a compute has multiple neighbor list requests.
:p character(len=\*) id: Identifier of compute instance
:p integer(c_int) reqid: request ID to identify the neighbor list in cases
in which there are multiple requests from the same compute
:p character(len=\*) id: Identifier of compute instance.
:o integer(c_int) reqid: request ID to identify the neighbor list in cases
in which there are multiple requests from the same compute. Default: 0.
:to: :cpp:func:`lammps_find_compute_neighlist`
:r index: neighbor list index if found, otherwise :math:`-1`
:r index: neighbor list index if found, otherwise :math:`-1`.
:rtype index: integer(c_int)
--------

20
fortran/lammps.f90
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@ -1892,11 +1892,17 @@ CONTAINS
INTEGER(c_int) FUNCTION lmp_find_fix_neighlist(self, id, reqid) RESULT(idx)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
INTEGER(c_int), INTENT(IN) :: reqid
INTEGER(c_int), INTENT(IN), OPTIONAL :: reqid
TYPE(c_ptr) :: Cid
INTEGER(c_int) :: Creqid
IF (PRESENT(reqid)) THEN
Creqid = reqid
ELSE
Creqid = 0_c_int
END IF
Cid = f2c_string(id)
idx = lammps_find_fix_neighlist(self%handle, Cid, reqid)
idx = lammps_find_fix_neighlist(self%handle, Cid, Creqid)
IF (idx < 0) THEN
CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, &
'neighbor list not found [Fortran/find_fix_neighlist]')
@ -1909,11 +1915,17 @@ CONTAINS
RESULT(idx)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
INTEGER(c_int), INTENT(IN) :: reqid
INTEGER(c_int), INTENT(IN), OPTIONAL :: reqid
TYPE(c_ptr) :: Cid
INTEGER(c_int) :: Creqid
IF (PRESENT(reqid)) THEN
Creqid = reqid
ELSE
Creqid = 0_c_int
END IF
Cid = f2c_string(id)
idx = lammps_find_compute_neighlist(self%handle, Cid, reqid)
idx = lammps_find_compute_neighlist(self%handle, Cid, Creqid)
IF (idx < 0) THEN
CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, &
'neighbor list not found [Fortran/find_compute_neighlist]')