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Bug fix and unit tests for fix external-related commands

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This commit is contained in:
Karl Hammond
2022-12-01 23:49:17 -06:00
parent 713c7d3508
commit c2a0660112
3 changed files with 157 additions and 8 deletions
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12
fortran/lammps.f90
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@ -2682,8 +2682,8 @@ CONTAINS
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
TYPE(c_ptr), DIMENSION(:), ALLOCATABLE, TARGET :: Cptr
INTEGER(c_int) :: nlocal, i
nlocal = lmp_extract_setting(self, 'nlocal')
IF (SIZE(virial,2) < nlocal .OR. SIZE(virial,1) /= 6) THEN
@ -2692,10 +2692,14 @@ CONTAINS
&[Fortran/fix_external_set_energy_peratom]')
END IF
Cid = f2c_string(id)
Cptr = C_LOC(virial(1,1))
Cvirial = C_LOC(Cptr)
ALLOCATE(Cptr(nlocal))
DO i = 1, nlocal
Cptr(i) = C_LOC(virial(1,i))
END DO
Cvirial = C_LOC(Cptr(1))
CALL lammps_fix_external_set_virial_peratom(self%handle, Cid, Cvirial)
CALL lammps_free(Cid)
DEALLOCATE(Cptr)
END SUBROUTINE lmp_fix_external_set_virial_peratom
SUBROUTINE lmp_fix_external_set_vector_length(self, id, length)