From 8c66269e06b524ad840f2bd4bd8b249918c56033 Mon Sep 17 00:00:00 2001 From: j Date: Thu, 14 Mar 2024 19:45:51 +0100 Subject: [PATCH 1/2] fix general_trimer --- descriptors.f95 | 4 ++-- descriptors_noncommercial.inc | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/descriptors.f95 b/descriptors.f95 index fc19fec7..f9d1028b 100644 --- a/descriptors.f95 +++ b/descriptors.f95 @@ -925,7 +925,7 @@ subroutine descriptor_finalise(this,error) call finalise(this%descriptor_alex,error) case(DT_DISTANCE_Nb) call finalise(this%descriptor_distance_Nb,error) -#ifdef DESCRIPTOR_NONCOMMERCIAL +#ifdef DESCRIPTORS_NONCOMMERCIAL case(DT_COM_DIMER) call finalise(this%descriptor_com_dimer,error) case(DT_MOLECULE_LO_D) @@ -3690,7 +3690,7 @@ subroutine descriptor_str_add_species(this,species,descriptor_str,error) enddo enddo enddo - case(DT_GENERAL_MONOMER,DT_GENERAL_DIMER,DT_WATER_MONOMER,DT_WATER_DIMER,DT_A2_DIMER,DT_AB_DIMER,DT_TRIHIS,DT_BOND_REAL_SPACE,DT_ATOM_REAL_SPACE,DT_AN_MONOMER) + case(DT_GENERAL_MONOMER,DT_GENERAL_DIMER,DT_GENERAL_TRIMER,DT_WATER_MONOMER,DT_WATER_DIMER,DT_A2_DIMER,DT_AB_DIMER,DT_TRIHIS,DT_BOND_REAL_SPACE,DT_ATOM_REAL_SPACE,DT_AN_MONOMER) allocate(descriptor_str(1)) descriptor_str(1) = trim(this) case(DT_DISTANCE_NB) diff --git a/descriptors_noncommercial.inc b/descriptors_noncommercial.inc index 1aa1cf34..af60b3c3 100644 --- a/descriptors_noncommercial.inc +++ b/descriptors_noncommercial.inc @@ -729,7 +729,7 @@ type(com_dimer), intent(inout) :: this character(len=*), intent(in) :: args_str character(len=STRING_LENGTH) :: signature_one_string, signature_two_string - character(len=STRING_LENGTH), dimension(99) :: signature_one_fields, signature_two_fields + character(len=9), dimension(99) :: signature_one_fields, signature_two_fields integer, optional, intent(out) :: error integer :: i, n_atoms_one, n_atoms_two @@ -803,7 +803,7 @@ type(general_dimer), intent(inout) :: this character(len=*), intent(in) :: args_str character(len=STRING_LENGTH) :: signature_one_string, signature_two_string - character(len=STRING_LENGTH), dimension(99) :: signature_one_fields, signature_two_fields + character(len=9), dimension(99) :: signature_one_fields, signature_two_fields integer, optional, intent(out) :: error integer :: i,j, n_atoms_one, n_atoms_two, dimer_size, start, finish, d logical, dimension(:,:), allocatable :: intermolecular @@ -953,7 +953,7 @@ type(general_trimer), intent(inout) :: this character(len=*), intent(in) :: args_str character(len=STRING_LENGTH) :: signature_one_string, signature_two_string, signature_three_string - character(len=STRING_LENGTH), dimension(99) :: signature_one_fields, signature_two_fields, signature_three_fields + character(len=9), dimension(99) :: signature_one_fields, signature_two_fields, signature_three_fields integer, optional, intent(out) :: error integer :: i,j, n_atoms_one, n_atoms_two, n_atoms_three, trimer_size, start, finish,d logical, dimension(:,:), allocatable :: intermolecular From 504611ee8a69a7aa7c09423b104c8d1c697afd5d Mon Sep 17 00:00:00 2001 From: j Date: Wed, 20 Mar 2024 18:46:50 +0100 Subject: [PATCH 2/2] using STRING_LENGTH_SHORT --- descriptors_noncommercial.inc | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/descriptors_noncommercial.inc b/descriptors_noncommercial.inc index af60b3c3..d7cb9bbe 100644 --- a/descriptors_noncommercial.inc +++ b/descriptors_noncommercial.inc @@ -673,7 +673,7 @@ type(general_monomer), intent(inout) :: this character(len=*), intent(in) :: args_str character(len=STRING_LENGTH) :: signature_string - character(len=STRING_LENGTH), dimension(99) :: signature_fields + character(len=STRING_LENGTH_SHORT), dimension(99) :: signature_fields integer, optional, intent(out) :: error integer :: i,n_atoms,j @@ -729,7 +729,7 @@ type(com_dimer), intent(inout) :: this character(len=*), intent(in) :: args_str character(len=STRING_LENGTH) :: signature_one_string, signature_two_string - character(len=9), dimension(99) :: signature_one_fields, signature_two_fields + character(len=STRING_LENGTH_SHORT), dimension(99) :: signature_one_fields, signature_two_fields integer, optional, intent(out) :: error integer :: i, n_atoms_one, n_atoms_two @@ -803,7 +803,7 @@ type(general_dimer), intent(inout) :: this character(len=*), intent(in) :: args_str character(len=STRING_LENGTH) :: signature_one_string, signature_two_string - character(len=9), dimension(99) :: signature_one_fields, signature_two_fields + character(len=STRING_LENGTH_SHORT), dimension(99) :: signature_one_fields, signature_two_fields integer, optional, intent(out) :: error integer :: i,j, n_atoms_one, n_atoms_two, dimer_size, start, finish, d logical, dimension(:,:), allocatable :: intermolecular @@ -953,7 +953,7 @@ type(general_trimer), intent(inout) :: this character(len=*), intent(in) :: args_str character(len=STRING_LENGTH) :: signature_one_string, signature_two_string, signature_three_string - character(len=9), dimension(99) :: signature_one_fields, signature_two_fields, signature_three_fields + character(len=STRING_LENGTH_SHORT), dimension(99) :: signature_one_fields, signature_two_fields, signature_three_fields integer, optional, intent(out) :: error integer :: i,j, n_atoms_one, n_atoms_two, n_atoms_three, trimer_size, start, finish,d logical, dimension(:,:), allocatable :: intermolecular @@ -1126,7 +1126,8 @@ type(molecule_lo_d), intent(inout) :: this character(len=*), intent(in) :: args_str character(len=STRING_LENGTH) :: signature_string, atoms_template_string, symmetry_string, symmetry_property_name, append_file, append_string - character(len=STRING_LENGTH), dimension(99) :: signature_fields, symmetry_rows, row_fields, append_rows,template_rows + character(len=STRING_LENGTH), dimension(99) :: append_rows,template_rows !symmetry_rows + character(len=STRING_LENGTH_SHORT), dimension(99) :: signature_fields, row_fields integer, optional, intent(out) :: error integer :: i,n_atoms,j,n_symm_rows, current_depth, start, finish, i_component, atom_j, N_atom_pairs, atom_k,n_append_rows, old_size, n_perms,n_template_rows integer, dimension(:,:), allocatable :: equivalents_input, bonds_to_append, tmp_permutations