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add fortran interface for lammps_addstep_compute() and lammps_addstep_compute_all()

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Axel Kohlmeyer
2025-01-27 20:38:08 -05:00
parent 23045d62c5
commit 8f551df46a
1 changed files with 89 additions and 0 deletions
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89
fortran/lammps.f90
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@ -127,7 +127,16 @@ MODULE LIBLAMMPS
PROCEDURE :: set_string_variable => lmp_set_string_variable
PROCEDURE :: set_internal_variable => lmp_set_internal_variable
PROCEDURE :: eval => lmp_eval
PROCEDURE :: clearstep_compute => lmp_clearstep_compute
PROCEDURE, PRIVATE :: lmp_addstep_compute_smallint
PROCEDURE, PRIVATE :: lmp_addstep_compute_bigint
GENERIC :: addstep_compute => lmp_addstep_compute_smallint, lmp_addstep_compute_bigint
PROCEDURE, PRIVATE :: lmp_addstep_compute_all_smallint
PROCEDURE, PRIVATE :: lmp_addstep_compute_all_bigint
GENERIC :: addstep_compute_all => lmp_addstep_compute_all_smallint, &
lmp_addstep_compute_all_bigint
PROCEDURE, PRIVATE :: lmp_gather_atoms_int
PROCEDURE, PRIVATE :: lmp_gather_atoms_double
GENERIC :: gather_atoms => lmp_gather_atoms_int, &
@ -633,6 +642,18 @@ MODULE LIBLAMMPS
TYPE(c_ptr), VALUE :: handle
END SUBROUTINE lammps_clearstep_compute
SUBROUTINE lammps_addstep_compute(handle, step) BIND(C)
IMPORT :: c_ptr
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle, step
END SUBROUTINE lammps_addstep_compute
SUBROUTINE lammps_addstep_compute_all(handle, step) BIND(C)
IMPORT :: c_ptr
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle, step
END SUBROUTINE lammps_addstep_compute_all
SUBROUTINE lammps_gather_atoms(handle, name, TYPE, count, DATA) BIND(C)
IMPORT :: c_int, c_ptr
IMPLICIT NONE
@ -1859,6 +1880,74 @@ CONTAINS
CALL lammps_clearstep_compute(self%handle)
END SUBROUTINE lmp_clearstep_compute
! equivalent subroutine to lammps_addstep_compute
SUBROUTINE lmp_addstep_compute_bigint(self, nextstep)
CLASS(lammps), INTENT(IN) :: self
INTEGER(kind=8), INTENT(IN) :: nextstep
INTEGER(c_int), TARGET :: smallstep
INTEGER(c_int64_t), TARGET :: bigstep
TYPE(c_ptr) :: ptrstep
IF (SIZE_BIGINT == 4_c_int) THEN
smallstep = INT(nextstep,kind=c_int)
ptrstep = C_LOC(smallstep)
ELSE
bigstep = nextstep
ptrstep = C_LOC(bigstep)
END IF
CALL lammps_addstep_compute(self%handle, ptrstep)
END SUBROUTINE lmp_addstep_compute_bigint
! equivalent subroutine to lammps_addstep_compute
SUBROUTINE lmp_addstep_compute_smallint(self, nextstep)
CLASS(lammps), INTENT(IN) :: self
INTEGER(kind=4), INTENT(IN) :: nextstep
INTEGER(c_int), TARGET :: smallstep
INTEGER(c_int64_t), TARGET :: bigstep
TYPE(c_ptr) :: ptrstep
IF (SIZE_BIGINT == 4_c_int) THEN
smallstep = nextstep
ptrstep = C_LOC(smallstep)
ELSE
bigstep = nextstep
ptrstep = C_LOC(bigstep)
END IF
CALL lammps_addstep_compute(self%handle, ptrstep)
END SUBROUTINE lmp_addstep_compute_smallint
! equivalent subroutine to lammps_addstep_compute_all
SUBROUTINE lmp_addstep_compute_all_bigint(self, nextstep)
CLASS(lammps), INTENT(IN) :: self
INTEGER(kind=8), INTENT(IN) :: nextstep
INTEGER(c_int), TARGET :: smallstep
INTEGER(c_int64_t), TARGET :: bigstep
TYPE(c_ptr) :: ptrstep
IF (SIZE_BIGINT == 4_c_int) THEN
smallstep = INT(nextstep,kind=c_int)
ptrstep = C_LOC(smallstep)
ELSE
bigstep = nextstep
ptrstep = C_LOC(bigstep)
END IF
CALL lammps_addstep_compute_all(self%handle, ptrstep)
END SUBROUTINE lmp_addstep_compute_all_bigint
! equivalent subroutine to lammps_addstep_compute_all
SUBROUTINE lmp_addstep_compute_all_smallint(self, nextstep)
CLASS(lammps), INTENT(IN) :: self
INTEGER(kind=4), INTENT(IN) :: nextstep
INTEGER(c_int), TARGET :: smallstep
INTEGER(c_int64_t), TARGET :: bigstep
TYPE(c_ptr) :: ptrstep
IF (SIZE_BIGINT == 4_c_int) THEN
smallstep = nextstep
ptrstep = C_LOC(smallstep)
ELSE
bigstep = nextstep
ptrstep = C_LOC(bigstep)
END IF
CALL lammps_addstep_compute_all(self%handle, ptrstep)
END SUBROUTINE lmp_addstep_compute_all_smallint
! equivalent function to lammps_gather_atoms (for integers)
SUBROUTINE lmp_gather_atoms_int(self, name, count, data)
CLASS(lammps), INTENT(IN) :: self