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Initial implementation of fix_external_get_force

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This commit is contained in:
Karl Hammond
2022-11-29 18:28:52 -06:00
parent c674f0864d
commit aecd3841be
1 changed files with 23 additions and 1 deletions
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24
fortran/lammps.f90
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@ -758,7 +758,12 @@ MODULE LIBLAMMPS
TYPE(c_ptr), VALUE :: handle, id, ptr TYPE(c_ptr), VALUE :: handle, id, ptr
TYPE(c_funptr), VALUE :: funcptr TYPE(c_funptr), VALUE :: funcptr
END SUBROUTINE lammps_set_fix_external_callback END SUBROUTINE lammps_set_fix_external_callback
!FUNCTION lammps_fix_external_get_force() ! returns real(c_double)(:)
FUNCTION lammps_fix_external_get_force(handle, id) BIND(C)
IMPORT :: c_ptr
TYPE(c_ptr), VALUE :: handle, id
TYPE(c_ptr) :: lammps_fix_external_get_force
END FUNCTION lammps_fix_external_get_force
!SUBROUTINE lammps_fix_external_set_energy_global !SUBROUTINE lammps_fix_external_set_energy_global
!SUBROUTINE lammps_fix_external_set_energy_peratom !SUBROUTINE lammps_fix_external_set_energy_peratom
@ -2569,6 +2574,23 @@ CONTAINS
END IF END IF
END SUBROUTINE callback_wrapper_bigbig END SUBROUTINE callback_wrapper_bigbig
! equivalent function to lammps_fix_external_get_force
FUNCTION lmp_fix_external_get_force(self, id) RESULT(fexternal)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), POINTER :: fexternal
TYPE(c_ptr) :: ptr, Cid
TYPE(c_ptr), DIMENSION(:), POINTER :: f
INTEGER(c_int) :: nmax
Cid = f2c_string(id)
ptr = lammps_fix_external_get_force(self%handle, Cid)
nmax = lmp_extract_setting(self, 'nmax')
CALL C_F_POINTER(ptr, f, [nmax])
CALL C_F_POINTER(f(1), fexternal, [3, nmax])
CALL lammps_free(Cid)
END FUNCTION lmp_fix_external_get_force
! equivalent function to lammps_flush_buffers ! equivalent function to lammps_flush_buffers
SUBROUTINE lmp_flush_buffers(self) SUBROUTINE lmp_flush_buffers(self)
CLASS(lammps), INTENT(IN) :: self CLASS(lammps), INTENT(IN) :: self