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Implemented remaining fix_external functions and documentation

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This commit is contained in:
Karl Hammond
2022-11-29 23:23:14 -06:00
parent aecd3841be
commit 8579b117af
2 changed files with 364 additions and 6 deletions
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140
fortran/lammps.f90
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@ -175,6 +175,18 @@ MODULE LIBLAMMPS
GENERIC :: decode_image_flags => lmp_decode_image_flags, &
lmp_decode_image_flags_bigbig
PROCEDURE :: set_fix_external_callback => lmp_set_fix_external_callback
PROCEDURE :: fix_external_get_force => lmp_fix_external_get_force
PROCEDURE :: fix_external_set_energy_global &
=> lmp_fix_external_set_energy_global
PROCEDURE :: fix_external_set_virial_global &
=> lmp_fix_external_set_virial_global
PROCEDURE :: fix_external_set_energy_peratom &
=> lmp_fix_external_set_energy_peratom
PROCEDURE :: fix_external_set_virial_peratom &
=> lmp_fix_external_set_virial_peratom
PROCEDURE :: fix_external_set_vector_length &
=> lmp_fix_external_set_vector_length
PROCEDURE :: fix_external_set_vector => lmp_fix_external_set_vector
PROCEDURE :: flush_buffers => lmp_flush_buffers
PROCEDURE :: is_running => lmp_is_running
PROCEDURE :: force_timeout => lmp_force_timeout
@ -765,12 +777,42 @@ MODULE LIBLAMMPS
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_peratom
!SUBROUTINE lammps_fix_external_set_virial_global
!SUBROUTINE lammps_fix_external_set_virial_peratom
!SUBROUTINE lammps_fix_external_set_vector_length
!SUBROUTINE lammps_fix_external_set_vector
SUBROUTINE lammps_fix_external_set_energy_global(handle, id, eng) BIND(C)
IMPORT :: c_ptr, c_double
TYPE(c_ptr), VALUE :: handle, id
REAL(c_double), VALUE :: eng
END SUBROUTINE lammps_fix_external_set_energy_global
SUBROUTINE lammps_fix_external_set_virial_global(handle, id, virial) &
BIND(C)
IMPORT :: c_ptr
TYPE(c_ptr), VALUE :: handle, id, virial
END SUBROUTINE lammps_fix_external_set_virial_global
SUBROUTINE lammps_fix_external_set_energy_peratom(handle, id, eng) BIND(C)
IMPORT :: c_ptr
TYPE(c_ptr), VALUE :: handle, id, eng
END SUBROUTINE lammps_fix_external_set_energy_peratom
SUBROUTINE lammps_fix_external_set_virial_peratom(handle, id, virial) &
BIND(C)
IMPORT :: c_ptr
TYPE(c_ptr), VALUE :: handle, id, virial
END SUBROUTINE lammps_fix_external_set_virial_peratom
SUBROUTINE lammps_fix_external_set_vector_length(handle, id, length) &
BIND(C)
IMPORT :: c_ptr, c_int
TYPE(c_ptr), VALUE :: handle, id
INTEGER(c_int), VALUE :: length
END SUBROUTINE lammps_fix_external_set_vector_length
SUBROUTINE lammps_fix_external_set_vector(handle, id, idx, val) BIND(C)
IMPORT :: c_ptr, c_int, c_double
TYPE(c_ptr), VALUE :: handle, id
INTEGER(c_int), VALUE :: idx
REAL(c_double), VALUE :: val
END SUBROUTINE lammps_fix_external_set_vector
SUBROUTINE lammps_flush_buffers(handle) BIND(C)
IMPORT :: c_ptr
@ -2591,6 +2633,92 @@ CONTAINS
CALL lammps_free(Cid)
END FUNCTION lmp_fix_external_get_force
SUBROUTINE lmp_fix_external_set_energy_global(self, id, eng)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
REAL(c_double), INTENT(OUT) :: eng
TYPE(c_ptr) :: Cid
Cid = f2c_string(id)
CALL lammps_fix_external_set_energy_global(self%handle, Cid, eng)
CALL lammps_free(Cid)
END SUBROUTINE lmp_fix_external_set_energy_global
SUBROUTINE lmp_fix_external_set_virial_global(self, id, virial)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
REAL(c_double), DIMENSION(6), TARGET, INTENT(IN) :: virial
TYPE(c_ptr) :: Cid, Cvirial
Cid = f2c_string(id)
Cvirial = C_LOC(virial(1))
CALL lammps_fix_external_set_virial_global(self%handle, Cid, Cvirial)
CALL lammps_free(Cid)
END SUBROUTINE lmp_fix_external_set_virial_global
SUBROUTINE lmp_fix_external_set_energy_peratom(self, id, eng)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
REAL(c_double), DIMENSION(:), TARGET, INTENT(IN) :: eng
TYPE(c_ptr) :: Cid, Ceng
INTEGER(c_int) :: nlocal
nlocal = lmp_extract_setting(self, 'nlocal')
IF (SIZE(eng) < nlocal) THEN
CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
'Array "eng" should be length nlocal or greater &
&[Fortran/fix_external_set_energy_peratom]')
END IF
Cid = f2c_string(id)
Ceng = C_LOC(eng)
CALL lammps_fix_external_set_energy_peratom(self%handle, Cid, Ceng)
CALL lammps_free(Cid)
END SUBROUTINE lmp_fix_external_set_energy_peratom
SUBROUTINE lmp_fix_external_set_virial_peratom(self, id, virial)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), TARGET, INTENT(IN) :: virial
TYPE(c_ptr) :: Cid, Cvirial
TYPE(c_ptr), TARGET :: Cptr
INTEGER(c_int) :: nlocal
nlocal = lmp_extract_setting(self, 'nlocal')
IF (SIZE(virial,2) < nlocal .OR. SIZE(virial,1) /= 6) THEN
CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
'Array "virial" should be size 6 x nlocal or greater &
&[Fortran/fix_external_set_energy_peratom]')
END IF
Cid = f2c_string(id)
Cptr = C_LOC(virial(1,1))
Cvirial = C_LOC(Cptr)
CALL lammps_fix_external_set_virial_peratom(self%handle, Cid, Cvirial)
CALL lammps_free(Cid)
END SUBROUTINE lmp_fix_external_set_virial_peratom
SUBROUTINE lmp_fix_external_set_vector_length(self, id, length)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
INTEGER(c_int), INTENT(IN) :: length
TYPE(c_ptr) :: Cid
Cid = f2c_string(id)
CALL lammps_fix_external_set_vector_length(self%handle, Cid, length)
CALL lammps_free(Cid)
END SUBROUTINE lmp_fix_external_set_vector_length
SUBROUTINE lmp_fix_external_set_vector(self, id, idx, val)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: id
INTEGER(c_int), INTENT(IN) :: idx
REAL(c_double), INTENT(IN) :: val
TYPE(c_ptr) :: Cid
Cid = f2c_string(id)
CALL lammps_fix_external_set_vector(self%handle, Cid, idx, val)
CALL lammps_free(Cid)
END SUBROUTINE lmp_fix_external_set_vector
! equivalent function to lammps_flush_buffers
SUBROUTINE lmp_flush_buffers(self)
CLASS(lammps), INTENT(IN) :: self