topology.F

Go to the documentation of this file.

!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Control for reading in different topologies and coordinates
!> \par History
!>      none
! **************************************************************************************************
MODULE topology
   USE atomic_kind_types,               ONLY: atomic_kind_type
   USE atoms_input,                     ONLY: read_atoms_input
   USE cell_methods,                    ONLY: cell_create,&
                                              read_cell,&
                                              write_cell
   USE cell_types,                      ONLY: cell_clone,&
                                              cell_release,&
                                              cell_retain,&
                                              cell_transform_input_cartesian,&
                                              cell_type
   USE colvar_types,                    ONLY: colvar_p_type,&
                                              colvar_setup,&
                                              combine_colvar_id
   USE colvar_utils,                    ONLY: post_process_colvar
   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_type
   USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
                                              cp_print_key_unit_nr
   USE cp_subsys_types,                 ONLY: cp_subsys_set,&
                                              cp_subsys_type
   USE exclusion_types,                 ONLY: exclusion_type
   USE input_constants,                 ONLY: &
        do_conn_amb7, do_conn_g87, do_conn_g96, do_conn_generate, do_conn_mol_set, do_conn_off, &
        do_conn_psf, do_conn_psf_u, do_conn_user, do_coord_cif, do_coord_cp2k, do_coord_crd, &
        do_coord_g96, do_coord_off, do_coord_pdb, do_coord_xtl, do_coord_xyz
   USE input_cp2k_binary_restarts,      ONLY: read_binary_coordinates
   USE input_section_types,             ONLY: section_vals_get,&
                                              section_vals_get_subs_vals,&
                                              section_vals_type,&
                                              section_vals_val_get,&
                                              section_vals_val_set
   USE kinds,                           ONLY: default_path_length,&
                                              default_string_length,&
                                              dp
   USE message_passing,                 ONLY: mp_para_env_type
   USE mm_mapping_library,              ONLY: create_ff_map,&
                                              destroy_ff_map
   USE molecule_kind_types,             ONLY: molecule_kind_type
   USE molecule_types,                  ONLY: global_constraint_type,&
                                              molecule_type
   USE particle_types,                  ONLY: particle_type
   USE qmmm_topology_util,              ONLY: qmmm_connectivity_control,&
                                              qmmm_coordinate_control
   USE qmmm_types_low,                  ONLY: qmmm_env_mm_type
   USE string_table,                    ONLY: id2str,&
                                              s2s,&
                                              str2id
   USE topology_amber,                  ONLY: read_connectivity_amber,&
                                              read_coordinate_crd
   USE topology_cif,                    ONLY: read_coordinate_cif
   USE topology_connectivity_util,      ONLY: topology_conn_multiple,&
                                              topology_connectivity_pack
   USE topology_constraint_util,        ONLY: topology_constraint_pack
   USE topology_coordinate_util,        ONLY: topology_coordinate_pack
   USE topology_cp2k,                   ONLY: read_coordinate_cp2k
   USE topology_generate_util,          ONLY: topology_generate_bend,&
                                              topology_generate_bond,&
                                              topology_generate_dihe,&
                                              topology_generate_impr,&
                                              topology_generate_molecule,&
                                              topology_generate_onfo,&
                                              topology_generate_ub
   USE topology_gromos,                 ONLY: read_coordinate_g96,&
                                              read_topology_gromos
   USE topology_input,                  ONLY: read_constraints_section,&
                                              read_topology_section
   USE topology_multiple_unit_cell,     ONLY: topology_muc
   USE topology_pdb,                    ONLY: read_coordinate_pdb,&
                                              write_coordinate_pdb
   USE topology_psf,                    ONLY: idm_psf,&
                                              psf_post_process,&
                                              read_topology_psf,&
                                              write_topology_psf
   USE topology_types,                  ONLY: deallocate_topology,&
                                              init_topology,&
                                              pre_read_topology,&
                                              topology_parameters_type
   USE topology_util,                   ONLY: check_subsys_element,&
                                              topology_molecules_check,&
                                              topology_reorder_atoms,&
                                              topology_set_atm_mass
   USE topology_xtl,                    ONLY: read_coordinate_xtl
   USE topology_xyz,                    ONLY: read_coordinate_xyz
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'topology'
 
   PRIVATE
 
   ! Public parameters
   PUBLIC :: topology_control, &
             connectivity_control
 
CONTAINS
 
! **************************************************************************************************
!> \brief ...
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param molecule_kind_set ...
!> \param molecule_set ...
!> \param colvar_p ...
!> \param gci ...
!> \param root_section ...
!> \param para_env ...
!> \param qmmm ...
!> \param qmmm_env ...
!> \param force_env_section ...
!> \param subsys_section ...
!> \param use_motion_section ...
!> \param exclusions ...
!> \param elkind ...
!> \param subsys ...
! **************************************************************************************************
   SUBROUTINE topology_control(atomic_kind_set, particle_set, molecule_kind_set, &
                               molecule_set, colvar_p, gci, root_section, para_env, qmmm, qmmm_env, &
                               force_env_section, subsys_section, use_motion_section, &
                               exclusions, elkind, subsys)
 
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(molecule_kind_type), DIMENSION(:), POINTER    :: molecule_kind_set
      TYPE(molecule_type), DIMENSION(:), POINTER         :: molecule_set
      TYPE(colvar_p_type), DIMENSION(:), POINTER         :: colvar_p
      TYPE(global_constraint_type), POINTER              :: gci
      TYPE(section_vals_type), POINTER                   :: root_section
      TYPE(mp_para_env_type), POINTER                    :: para_env
      LOGICAL, INTENT(IN), OPTIONAL                      :: qmmm
      TYPE(qmmm_env_mm_type), OPTIONAL, POINTER          :: qmmm_env
      TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section
      LOGICAL, INTENT(IN)                                :: use_motion_section
      TYPE(exclusion_type), DIMENSION(:), OPTIONAL, &
         POINTER                                         :: exclusions
      LOGICAL, INTENT(IN), OPTIONAL                      :: elkind
      TYPE(cp_subsys_type), OPTIONAL, POINTER            :: subsys
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'topology_control'
 
      INTEGER                                            :: handle, iw, iw2
      LOGICAL                                            :: binary_coord_read, el_as_kind, explicit, &
                                                            my_qmmm, use_ref_cell
      TYPE(cell_type), POINTER                           :: my_cell, my_cell_ref
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(section_vals_type), POINTER                   :: cell_ref_section, cell_section, &
                                                            constraint_section, fragment_section, &
                                                            topology_section
      TYPE(topology_parameters_type)                     :: topology
 
      NULLIFY (logger)
      logger => cp_get_default_logger()
      CALL timeset(routinen, handle)
      NULLIFY (cell_section, cell_ref_section, constraint_section, topology_section, fragment_section)
 
      cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
      IF (use_motion_section) THEN
         constraint_section => section_vals_get_subs_vals(root_section, "MOTION%CONSTRAINT")
      END IF
      topology_section => section_vals_get_subs_vals(subsys_section, "TOPOLOGY")
      iw = cp_print_key_unit_nr(logger, subsys_section, "PRINT%TOPOLOGY_INFO", &
                                extension=".mmLog")
      my_qmmm = .false.
      IF (PRESENT(qmmm) .AND. PRESENT(qmmm_env)) my_qmmm = qmmm
 
      IF (PRESENT(elkind)) THEN
         CALL section_vals_val_get(topology_section, "USE_ELEMENT_AS_KIND", explicit=explicit)
         IF (explicit) THEN
            CALL section_vals_val_get(topology_section, "USE_ELEMENT_AS_KIND", l_val=el_as_kind)
         ELSE
            el_as_kind = elkind
         END IF
      ELSE
         CALL section_vals_val_get(topology_section, "USE_ELEMENT_AS_KIND", l_val=el_as_kind)
      END IF
 
      ! 1. Initialize the topology structure type
      CALL init_topology(topology)
 
      ! 2. Get the cell info
      NULLIFY (my_cell, my_cell_ref)
      CALL read_cell(my_cell, my_cell_ref, cell_section=cell_section, &
                     topology_section=topology_section, para_env=para_env)
      use_ref_cell = .false.
      cell_ref_section => section_vals_get_subs_vals(cell_section, "CELL_REF")
      CALL section_vals_get(cell_ref_section, explicit=use_ref_cell)
      IF (.NOT. ASSOCIATED(topology%cell)) CALL cell_create(topology%cell)
      IF (.NOT. ASSOCIATED(topology%cell_ref)) CALL cell_create(topology%cell_ref)
      CALL cell_clone(my_cell, topology%cell)
      CALL cell_clone(my_cell_ref, topology%cell_ref)
      CALL setup_cell_muc(topology%cell_muc, topology%cell, subsys_section)
      IF (PRESENT(subsys)) THEN ! subsys is passed from cp_subsys_create
         CALL cp_subsys_set(subsys, cell=my_cell, cell_ref=my_cell_ref, &
                            use_ref_cell=use_ref_cell)
      END IF
      CALL write_cell(my_cell, subsys_section, tag="CELL")
      CALL write_cell(my_cell_ref, subsys_section, tag="CELL_REF")
      CALL cell_release(my_cell)
      CALL cell_release(my_cell_ref)
 
      ! 3. Read in the topology section in the input file if any
      CALL read_topology_section(topology, topology_section)
 
      ! 4. Read in the constraints section
      CALL read_constraints_section(topology, colvar_p, constraint_section)
 
      ! 5. Read in the coordinates
      CALL read_binary_coordinates(topology, root_section, para_env, subsys_section, &
                                   binary_coord_read)
      IF (.NOT. binary_coord_read) THEN
         CALL coordinate_control(topology, root_section, para_env, subsys_section)
      END IF
 
      ! 6. Read in or generate the molecular connectivity
      CALL connectivity_control(topology, para_env, my_qmmm, qmmm_env, subsys_section, &
                                force_env_section)
 
      IF (el_as_kind) THEN
         ! redefine atom names with the name of the element
         topology%atom_info%id_atmname(:) = topology%atom_info%id_element(:)
      END IF
 
      ! 7. Pack everything into the molecular types
      CALL topology_connectivity_pack(molecule_kind_set, molecule_set, &
                                      topology, subsys_section)
 
      ! 8. Set up the QM/MM linkage (if any)
      !    This part takes care of the molecule in which QM atoms were defined.
      !    Preliminary setup for QM/MM link region
      IF (my_qmmm) THEN
         CALL qmmm_connectivity_control(molecule_set, qmmm_env, subsys_section)
      END IF
 
      ! 9. Pack everything into the atomic types
      IF (my_qmmm) THEN
         CALL topology_coordinate_pack(particle_set, atomic_kind_set, &
                                       molecule_kind_set, molecule_set, &
                                       topology, my_qmmm, qmmm_env, subsys_section, &
                                       force_env_section=force_env_section, exclusions=exclusions)
      ELSE
         CALL topology_coordinate_pack(particle_set, atomic_kind_set, &
                                       molecule_kind_set, molecule_set, &
                                       topology, subsys_section=subsys_section, &
                                       force_env_section=force_env_section, exclusions=exclusions)
      END IF
 
      !10. Post-Process colvar definitions (if needed)
      CALL topology_post_proc_colvar(colvar_p, particle_set)
 
      !11. Deal with the constraint stuff if requested
      IF (my_qmmm) THEN
         CALL topology_constraint_pack(molecule_kind_set, molecule_set, &
                                       topology, qmmm_env, particle_set, root_section, subsys_section, &
                                       gci)
      ELSE
         CALL topology_constraint_pack(molecule_kind_set, molecule_set, &
                                       topology, particle_set=particle_set, input_file=root_section, &
                                       subsys_section=subsys_section, gci=gci)
      END IF
 
      !12. Dump the topology informations
      iw2 = cp_print_key_unit_nr(logger, subsys_section, "TOPOLOGY%DUMP_PDB", &
                                 file_status="REPLACE", extension=".pdb")
      IF (iw2 > 0) THEN
         CALL write_coordinate_pdb(iw2, topology, subsys_section)
      END IF
      CALL cp_print_key_finished_output(iw2, logger, subsys_section, &
                                        "TOPOLOGY%DUMP_PDB")
      iw2 = cp_print_key_unit_nr(logger, subsys_section, "TOPOLOGY%DUMP_PSF", &
                                 file_status="REPLACE", extension=".psf")
      IF (iw2 > 0) THEN
         CALL write_topology_psf(iw2, topology, subsys_section, force_env_section)
      END IF
      CALL cp_print_key_finished_output(iw2, logger, subsys_section, &
                                        "TOPOLOGY%DUMP_PSF")
      !13. Read fragmentation
      fragment_section => section_vals_get_subs_vals(subsys_section, "TOPOLOGY%FRAGMENTS")
      CALL section_vals_get(fragment_section, explicit=explicit)
      IF (explicit) THEN
         CALL read_fragments(topology, subsys_section, particle_set=particle_set)
      END IF
 
      !13. Cleanup the topology structure type
      CALL deallocate_topology(topology)
      CALL timestop(handle)
      CALL cp_print_key_finished_output(iw, logger, subsys_section, &
                                        "PRINT%TOPOLOGY_INFO")
 
   END SUBROUTINE topology_control
 
! **************************************************************************************************
!> \brief 1. If reading in from external file, make sure its there first
!>      2. Generate the connectivity if no information to be read in
!> \param topology ...
!> \param para_env ...
!> \param qmmm ...
!> \param qmmm_env ...
!> \param subsys_section ...
!> \param force_env_section ...
!> \par History
!>      none
!> \author IKUO 08.01.2003
! **************************************************************************************************
   SUBROUTINE connectivity_control(topology, para_env, qmmm, qmmm_env, subsys_section, &
                                   force_env_section)
 
      TYPE(topology_parameters_type), INTENT(INOUT)      :: topology
      TYPE(mp_para_env_type), POINTER                    :: para_env
      LOGICAL, INTENT(in), OPTIONAL                      :: qmmm
      TYPE(qmmm_env_mm_type), OPTIONAL, POINTER          :: qmmm_env
      TYPE(section_vals_type), POINTER                   :: subsys_section, force_env_section
 
      CHARACTER(len=*), PARAMETER :: routinen = 'connectivity_control'
      INTEGER, PARAMETER                                 :: map0 = ichar("0"), map9 = ichar("9")
 
      CHARACTER(len=default_string_length)               :: element0, my_element
      CHARACTER(len=default_string_length), &
         ALLOCATABLE, DIMENSION(:)                       :: elements
      INTEGER                                            :: handle, handle2, i, id, itmp, iw, j, k
      LOGICAL                                            :: check, my_qmmm, use_mm_map_first
      TYPE(cp_logger_type), POINTER                      :: logger
 
      NULLIFY (logger)
      logger => cp_get_default_logger()
      iw = cp_print_key_unit_nr(logger, subsys_section, "PRINT%TOPOLOGY_INFO", &
                                extension=".mmLog")
      CALL timeset(routinen, handle)
 
      my_qmmm = .false.
      IF (PRESENT(qmmm) .AND. PRESENT(qmmm_env)) my_qmmm = qmmm
 
      ! 1. Read in the connectivity information (if this is the case)
      SELECT CASE (topology%conn_type)
      CASE (do_conn_generate, do_conn_off, do_conn_user)
         ! Do nothing for the time being.. after we check element and proceed with the workflow..
      CASE DEFAULT
         ! Prepare arrays
         CALL pre_read_topology(topology)
 
         ! Read connectivity from file
         CALL read_topology_conn(topology, topology%conn_type, topology%conn_file_name, &
                                 para_env, subsys_section)
 
         ! Post process of PSF and AMBER information
         SELECT CASE (topology%conn_type)
         CASE (do_conn_mol_set, do_conn_psf, do_conn_psf_u, do_conn_amb7)
            CALL psf_post_process(topology, subsys_section)
         END SELECT
      END SELECT
 
      ! 2. In case element was autoassigned let's keep up2date the element name
      !    with the atom_name
      IF (topology%aa_element) THEN
         check = SIZE(topology%atom_info%id_element) == SIZE(topology%atom_info%id_atmname)
         cpassert(check)
         topology%atom_info%id_element = topology%atom_info%id_atmname
      END IF
 
      ! 3. Check for the element name..
      CALL timeset(routinen//"_check_element_name", handle2)
      ! Fix element name
 
      ! we will only translate names if we actually have a connectivity file given
      SELECT CASE (topology%conn_type)
      CASE (do_conn_mol_set, do_conn_psf, do_conn_psf_u, do_conn_g96, do_conn_g87, do_conn_amb7)
         use_mm_map_first = .true.
      CASE DEFAULT
         use_mm_map_first = .false.
      END SELECT
      CALL create_ff_map("AMBER")
      CALL create_ff_map("CHARMM")
      CALL create_ff_map("GROMOS")
 
      ALLOCATE (elements(SIZE(topology%atom_info%id_element)))
      DO i = 1, SIZE(elements)
         elements(i) = id2str(topology%atom_info%id_element(i))
      END DO
 
      DO i = 1, topology%natoms
         IF (elements(i) == "__DEF__") cycle
         ! If present an underscore let's skip all that over the underscore
         id = index(elements(i), "_") - 1
         IF (id == -1) id = len_trim(elements(i))
         ! Many atomic kind have been defined as ELEMENT+LETTER+NUMBER
         ! the number at the end can vary arbitrarily..
         ! Let's check all ELEMENT+LETTER skipping the number.. we should
         ! identify in any case the element
         DO j = id, 1, -1
            itmp = ichar(elements(i) (j:j))
            IF ((itmp < map0) .OR. (itmp > map9)) EXIT
         END DO
         element0 = elements(i) (1:j)
         ! ALWAYS check for elements..
         CALL check_subsys_element(element0, id2str(topology%atom_info%id_atmname(i)), my_element, &
                                   subsys_section, use_mm_map_first)
         ! Earn time fixing same element labels for same atoms
         element0 = elements(i)
         DO k = i, topology%natoms
            IF (element0 == id2str(topology%atom_info%id_element(k))) THEN
               topology%atom_info%id_element(k) = str2id(s2s(my_element))
               elements(k) = "__DEF__"
            END IF
         END DO
      END DO
      DEALLOCATE (elements)
      CALL destroy_ff_map("GROMOS")
      CALL destroy_ff_map("CHARMM")
      CALL destroy_ff_map("AMBER")
      CALL timestop(handle2)
 
      ! 4. Generate the connectivity information otherwise
      SELECT CASE (topology%conn_type)
      CASE (do_conn_generate)
         CALL topology_set_atm_mass(topology, subsys_section)
         CALL topology_generate_bond(topology, para_env, subsys_section)
         IF (topology%reorder_atom) THEN
            ! If we generate connectivity we can save memory reordering the molecules
            ! in this case once a first connectivity has been created we match according
            ! molecule names provided in the PDB and reorder the connectivity according to that.
            CALL topology_reorder_atoms(topology, qmmm, qmmm_env, subsys_section, &
                                        force_env_section)
            CALL topology_set_atm_mass(topology, subsys_section)
            CALL topology_generate_bond(topology, para_env, subsys_section)
         END IF
         CALL topology_generate_bend(topology, subsys_section)
         CALL topology_generate_ub(topology, subsys_section)
         CALL topology_generate_dihe(topology, subsys_section)
         CALL topology_generate_impr(topology, subsys_section)
         CALL topology_generate_onfo(topology, subsys_section)
      CASE (do_conn_off, do_conn_user)
         CALL topology_set_atm_mass(topology, subsys_section)
         CALL topology_generate_bend(topology, subsys_section)
         CALL topology_generate_ub(topology, subsys_section)
         CALL topology_generate_dihe(topology, subsys_section)
         CALL topology_generate_impr(topology, subsys_section)
         CALL topology_generate_onfo(topology, subsys_section)
      END SELECT
 
      ! 5. Handle multiple unit_cell - Update atoms_info
      CALL topology_muc(topology, subsys_section)
 
      ! 6. Handle multiple unit_cell - Update conn_info
      CALL topology_conn_multiple(topology, subsys_section)
 
      ! 7. Generate Molecules
      CALL topology_generate_molecule(topology, my_qmmm, qmmm_env, subsys_section)
      IF (topology%molecules_check) CALL topology_molecules_check(topology, subsys_section)
 
      ! 8. Modify for QM/MM
      IF (my_qmmm) THEN
         CALL qmmm_coordinate_control(topology, qmmm_env, subsys_section)
      END IF
      CALL timestop(handle)
      CALL cp_print_key_finished_output(iw, logger, subsys_section, &
                                        "PRINT%TOPOLOGY_INFO")
 
   END SUBROUTINE connectivity_control
! **************************************************************************************************
!> \brief Reads fragments from input file
!> \param topology ...
!> \param subsys_section ...
!> \param particle_set ...
! **************************************************************************************************
   SUBROUTINE read_fragments(topology, subsys_section, particle_set)
 
      TYPE(topology_parameters_type), INTENT(INOUT)      :: topology
      TYPE(section_vals_type), POINTER                   :: subsys_section
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
 
      INTEGER                                            :: i_rep, ifrag, n_rep
      INTEGER, DIMENSION(:), POINTER                     :: frag_range
      TYPE(section_vals_type), POINTER                   :: section
 
      NULLIFY (section)
      NULLIFY (frag_range)
 
      section => section_vals_get_subs_vals(subsys_section, "TOPOLOGY%FRAGMENTS")
      section => section_vals_get_subs_vals(section, "FRAGMENT")
      CALL section_vals_get(section, n_repetition=n_rep)
      ALLOCATE (topology%fragments(n_rep))
 
      DO i_rep = 1, n_rep
         CALL section_vals_val_get(section, "FRAG_RANGE", i_vals=frag_range, i_rep_section=i_rep)
         topology%fragments(i_rep)%frag_start = frag_range(1)
         topology%fragments(i_rep)%frag_end = frag_range(2)
         DO ifrag = topology%fragments(i_rep)%frag_start, topology%fragments(i_rep)%frag_end
            particle_set(ifrag)%fragment_index = i_rep
         END DO
      END DO
 
   END SUBROUTINE read_fragments
 
! **************************************************************************************************
!> \brief Reads connectivity from file
!> \param topology ...
!> \param conn_type ...
!> \param conn_file_name ...
!> \param para_env ...
!> \param subsys_section ...
!> \author Teodoro Laino [tlaino] - 10.2009
! **************************************************************************************************
   RECURSIVE SUBROUTINE read_topology_conn(topology, conn_type, conn_file_name, para_env, &
                                           subsys_section)
 
      TYPE(topology_parameters_type), INTENT(INOUT)      :: topology
      INTEGER, INTENT(IN)                                :: conn_type
      CHARACTER(LEN=default_path_length), INTENT(IN)     :: conn_file_name
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(section_vals_type), POINTER                   :: subsys_section
 
      CHARACTER(len=default_path_length)                 :: filename
      INTEGER                                            :: i_rep, imol, loc_conn_type, n_rep, nmol
      TYPE(section_vals_type), POINTER                   :: section
 
      NULLIFY (section)
 
      SELECT CASE (conn_type)
      CASE (do_conn_mol_set)
         section => section_vals_get_subs_vals(subsys_section, "TOPOLOGY%MOL_SET")
         section => section_vals_get_subs_vals(section, "MOLECULE")
         CALL section_vals_get(section, n_repetition=n_rep)
         DO i_rep = 1, n_rep
            CALL section_vals_val_get(section, "NMOL", i_val=nmol, i_rep_section=i_rep)
            CALL section_vals_val_get(section, "CONN_FILE_NAME", c_val=filename, i_rep_section=i_rep)
            CALL section_vals_val_get(section, "CONN_FILE_FORMAT", i_val=loc_conn_type, i_rep_section=i_rep)
 
            SELECT CASE (loc_conn_type)
            CASE (do_conn_psf, do_conn_psf_u, do_conn_g96, do_conn_g87, do_conn_amb7)
               DO imol = 1, nmol
                  CALL read_topology_conn(topology, loc_conn_type, filename, para_env, subsys_section)
               END DO
            CASE DEFAULT
               CALL cp_abort(__location__, &
                             "MOL_SET feature implemented only for PSF/UPSF, G87/G96 and AMBER "// &
                             "connectivity type.")
            END SELECT
         END DO
         IF (SIZE(topology%atom_info%id_molname) /= topology%natoms) THEN
            CALL cp_abort(__location__, &
                          "Number of atoms in connectivity control is larger than the "// &
                          "number of atoms in coordinate control. check coordinates and "// &
                          "connectivity. ")
         END IF
 
         ! Merge defined structures
         section => section_vals_get_subs_vals(subsys_section, "TOPOLOGY%MOL_SET%MERGE_MOLECULES")
         CALL idm_psf(topology, section, subsys_section)
 
      CASE (do_conn_g96, do_conn_g87)
         CALL read_topology_gromos(conn_file_name, topology, para_env, subsys_section)
      CASE (do_conn_psf, do_conn_psf_u)
         CALL read_topology_psf(conn_file_name, topology, para_env, subsys_section, conn_type)
      CASE (do_conn_amb7)
         CALL read_connectivity_amber(conn_file_name, topology, para_env, subsys_section)
      END SELECT
 
   END SUBROUTINE read_topology_conn
 
! **************************************************************************************************
!> \brief 1. If reading in from external file, make sure its there first
!>      2. Read in the coordinates from the corresponding locations
!> \param topology ...
!> \param root_section ...
!> \param para_env ...
!> \param subsys_section ...
!> \par History
!>      - Teodoro Laino [tlaino] - University of Zurich 10.2008
!>        adding support for AMBER coordinates
!> \author IKUO 08.11.2003
! **************************************************************************************************
   SUBROUTINE coordinate_control(topology, root_section, para_env, subsys_section)
 
      TYPE(topology_parameters_type), INTENT(INOUT)      :: topology
      TYPE(section_vals_type), POINTER                   :: root_section
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(section_vals_type), POINTER                   :: subsys_section
 
      CHARACTER(len=*), PARAMETER :: routinen = 'coordinate_control'
 
      CHARACTER(LEN=default_string_length)               :: message
      INTEGER                                            :: handle, handle2, istat, iw
      LOGICAL                                            :: found, save_mem
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(section_vals_type), POINTER                   :: global_section
 
      NULLIFY (logger)
      logger => cp_get_default_logger()
      iw = cp_print_key_unit_nr(logger, subsys_section, "PRINT%TOPOLOGY_INFO", &
                                extension=".mmLog")
      CALL timeset(routinen, handle)
 
      NULLIFY (global_section)
      global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
      CALL section_vals_val_get(global_section, "SAVE_MEM", l_val=save_mem)
      !-----------------------------------------------------------------------------
      ! 1. If reading in from external file, make sure its there first
      !-----------------------------------------------------------------------------
      IF (topology%coordinate) THEN
         INQUIRE (file=topology%coord_file_name, exist=found, iostat=istat)
         IF (istat /= 0) THEN
            WRITE (unit=message, fmt="(A,I0,A)") &
               "An error occurred inquiring the file <"// &
               trim(topology%coord_file_name)//"> (IOSTAT = ", istat, ")"
            cpabort(trim(message))
         END IF
         IF (.NOT. found) THEN
            CALL cp_abort(__location__, &
                          "Coordinate file <"//trim(topology%coord_file_name)// &
                          "> not found.")
         END IF
      END IF
      !-----------------------------------------------------------------------------
      ! 2. Read in the coordinates from the corresponding locations
      !-----------------------------------------------------------------------------
      CALL timeset(routinen//"_READ_COORDINATE", handle2)
      SELECT CASE (topology%coord_type)
      CASE (do_coord_off)
         ! Do nothing.. we will parse later from the &COORD section..
      CASE (do_coord_g96)
         CALL read_coordinate_g96(topology, para_env, subsys_section)
         CALL transform_external_cartesian_coordinates(topology)
      CASE (do_coord_crd)
         CALL read_coordinate_crd(topology, para_env, subsys_section)
         CALL transform_external_cartesian_coordinates(topology)
      CASE (do_coord_pdb)
         CALL read_coordinate_pdb(topology, para_env, subsys_section)
         CALL transform_external_cartesian_coordinates(topology)
      CASE (do_coord_xyz)
         CALL read_coordinate_xyz(topology, para_env, subsys_section)
         CALL transform_external_cartesian_coordinates(topology)
      CASE (do_coord_cif)
         CALL read_coordinate_cif(topology, para_env, subsys_section)
      CASE (do_coord_xtl)
         CALL read_coordinate_xtl(topology, para_env, subsys_section)
      CASE (do_coord_cp2k)
         CALL read_coordinate_cp2k(topology, para_env, subsys_section)
      CASE DEFAULT
         ! We should never reach this point..
         cpabort("Option invalid or unavailable for reading coordinates")
      END SELECT
 
      ! Parse &COORD section and in case overwrite
      IF (topology%coord_type /= do_coord_cp2k) THEN
         CALL read_atoms_input(topology, overwrite=(topology%coord_type /= do_coord_off), &
                               subsys_section=subsys_section, save_mem=save_mem)
      END IF
      CALL section_vals_val_set(subsys_section, "TOPOLOGY%NUMBER_OF_ATOMS", &
                                i_val=topology%natoms)
      CALL timestop(handle2)
      ! Check on atom numbers
      IF (topology%natoms <= 0) THEN
         cpabort("No atomic coordinates have been found! ")
      END IF
      CALL timestop(handle)
      CALL cp_print_key_finished_output(iw, logger, subsys_section, &
                                        "PRINT%TOPOLOGY_INFO")
   END SUBROUTINE coordinate_control
 
! **************************************************************************************************
!> \brief Transform Cartesian coordinates read from external files to the internal cell frame.
!> \param topology ...
! **************************************************************************************************
   SUBROUTINE transform_external_cartesian_coordinates(topology)
 
      TYPE(topology_parameters_type), INTENT(INOUT)      :: topology
 
      INTEGER                                            :: iatom
 
      IF (.NOT. ASSOCIATED(topology%cell_muc)) RETURN
 
      DO iatom = 1, topology%natoms
         CALL cell_transform_input_cartesian(topology%cell_muc, topology%atom_info%r(:, iatom))
      END DO
 
   END SUBROUTINE transform_external_cartesian_coordinates
 
! **************************************************************************************************
!> \brief ...
!> \param colvar_p ...
!> \param particle_set ...
!> \par History
!>      none
!> \author Teodoro Laino [tlaino] - 07.2007
! **************************************************************************************************
   SUBROUTINE topology_post_proc_colvar(colvar_p, particle_set)
 
      TYPE(colvar_p_type), DIMENSION(:), POINTER         :: colvar_p
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
 
      INTEGER                                            :: i, j
 
      IF (ASSOCIATED(colvar_p)) THEN
         DO i = 1, SIZE(colvar_p)
            IF (colvar_p(i)%colvar%type_id == combine_colvar_id) THEN
               DO j = 1, SIZE(colvar_p(i)%colvar%combine_cvs_param%colvar_p)
                  CALL post_process_colvar(colvar_p(i)%colvar%combine_cvs_param%colvar_p(j)%colvar, particle_set)
               END DO
               CALL colvar_setup(colvar_p(i)%colvar)
            ELSE
               CALL post_process_colvar(colvar_p(i)%colvar, particle_set)
            END IF
         END DO
      END IF
   END SUBROUTINE topology_post_proc_colvar
 
! **************************************************************************************************
!> \brief  Setup the cell used for handling properly the multiple_unit_cell option
!> \param cell_muc ...
!> \param cell ...
!> \param subsys_section ...
!> \author Teodoro Laino [tlaino] - 06.2009
! **************************************************************************************************
   SUBROUTINE setup_cell_muc(cell_muc, cell, subsys_section)
 
      TYPE(cell_type), POINTER                           :: cell_muc, cell
      TYPE(section_vals_type), POINTER                   :: subsys_section
 
      INTEGER, DIMENSION(:), POINTER                     :: multiple_unit_cell
      REAL(kind=dp), DIMENSION(3, 3)                     :: hmat_ref
 
      cpassert(.NOT. ASSOCIATED(cell_muc))
 
      CALL section_vals_val_get(subsys_section, "CELL%MULTIPLE_UNIT_CELL", &
                                i_vals=multiple_unit_cell)
      IF (any(multiple_unit_cell /= 1)) THEN
         ! Restore the original cell
         hmat_ref(:, 1) = cell%hmat(:, 1)/multiple_unit_cell(1)
         hmat_ref(:, 2) = cell%hmat(:, 2)/multiple_unit_cell(2)
         hmat_ref(:, 3) = cell%hmat(:, 3)/multiple_unit_cell(3)
         ! Create the MUC cell
         CALL cell_create(cell_muc, hmat=hmat_ref, periodic=cell%perd, tag="CELL_UC")
         CALL write_cell(cell_muc, subsys_section)
      ELSE
         ! If a multiple_unit_cell was not requested just point to the original cell
         CALL cell_retain(cell)
         cell_muc => cell
      END IF
 
   END SUBROUTINE setup_cell_muc
 
END MODULE topology