diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 9688dae638..b7ce528b58 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -1469,9 +1469,8 @@ CONTAINS ntypes = lmp_extract_setting(self, 'ntypes') Cname = f2c_string(name) datatype = lammps_extract_atom_datatype(self%handle, Cname) - ! Fortran and C/C++ have rows and columns switched - ncols = lammps_extract_atom_size(self%handle, Cname, LMP_SIZE_ROWS) - nrows = lammps_extract_atom_size(self%handle, Cname, LMP_SIZE_COLS) + nrows = lammps_extract_atom_size(self%handle, Cname, LMP_SIZE_ROWS) + ncols = lammps_extract_atom_size(self%handle, Cname, LMP_SIZE_COLS) Cptr = lammps_extract_atom(self%handle, Cname) CALL lammps_free(Cname) @@ -1479,25 +1478,25 @@ CONTAINS SELECT CASE (datatype) CASE (LAMMPS_INT) peratom_data%datatype = DATA_INT_1D - CALL C_F_POINTER(Cptr, peratom_data%i32_vec, [ncols]) + CALL C_F_POINTER(Cptr, peratom_data%i32_vec, [nrows]) CASE (LAMMPS_INT64) peratom_data%datatype = DATA_INT64_1D - CALL C_F_POINTER(Cptr, peratom_data%i64_vec, [ncols]) + CALL C_F_POINTER(Cptr, peratom_data%i64_vec, [nrows]) CASE (LAMMPS_DOUBLE) peratom_data%datatype = DATA_DOUBLE_1D ! The mass array is allocated from 0, but only used from 1. We also want to use it from 1. IF (name == 'mass') THEN - CALL C_F_POINTER(Cptr, dummy, [ncols]) + CALL C_F_POINTER(Cptr, dummy, [nrows]) peratom_data%r64_vec(0:) => dummy ELSE - CALL C_F_POINTER(Cptr, peratom_data%r64_vec, [ncols]) + CALL C_F_POINTER(Cptr, peratom_data%r64_vec, [nrows]) END IF CASE (LAMMPS_DOUBLE_2D) peratom_data%datatype = DATA_DOUBLE_2D ! First, we dereference the void** pointer to point to the void* - CALL C_F_POINTER(Cptr, Catomptr, [ncols]) + CALL C_F_POINTER(Cptr, Catomptr, [nrows]) ! Catomptr(1) now points to the first element of the array - CALL C_F_POINTER(Catomptr(1), peratom_data%r64_mat, [nrows,ncols]) + CALL C_F_POINTER(Catomptr(1), peratom_data%r64_mat, [ncols,nrows]) CASE (-1) CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'per-atom property ' // name // ' not found in extract_setting') diff --git a/python/lammps/core.py b/python/lammps/core.py index b1907888e3..788da0116f 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -2557,4 +2557,3 @@ class lammps(object): # Local Variables: # fill-column: 80 # End: -