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bugfix for extracting 2d-data with lammps_pair_extract()

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Axel Kohlmeyer
2024-07-18 13:37:04 -04:00
parent 517681eb1e
commit 1c99d7f813
1 changed files with 7 additions and 3 deletions
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10
fortran/lammps.f90
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@ -1370,6 +1370,7 @@ CONTAINS
TYPE(lammps_data) :: pair_data
INTEGER(c_int) :: dim
TYPE(c_ptr) :: Cname, Cptr
TYPE(c_ptr), DIMENSION(:), POINTER :: Carrayptr
INTEGER(c_size_t) :: length
! Determine extracted arrays length and dimension
@ -1391,10 +1392,13 @@ CONTAINS
CALL C_F_POINTER(Cptr, pair_data%r64_vec, [length])
CASE (2)
pair_data%datatype = DATA_DOUBLE_2D
CALL C_F_POINTER(Cptr, pair_data%r64_mat, [length, length])
CASE (-1)
! First, we dereference the void** pointer to point to the void*
CALL C_F_POINTER(Cptr, Carrayptr, [length])
! Catomptr(1) now points to the first element of the array
CALL C_F_POINTER(Carrayptr(1), pair_data%r64_mat, [length, length])
CASE DEFAULT
CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
'Unknown property ' // name // ' in extract_pair')
'Unsupported dimension or unknown property name in extract_pair')
END SELECT
END FUNCTION