!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright (C) 2000 - 2017  CP2K developers group                                               !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \brief defines types for metadynamics calculation
!> \par History
!>      01.2005 created [fawzi and ale]
! **************************************************************************************************
MODULE metadynamics_types
   USE cp_para_env,                     ONLY: cp_para_env_release,&
                                              cp_para_env_retain
   USE cp_para_types,                   ONLY: cp_para_env_type
   USE input_section_types,             ONLY: section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: default_path_length,&
                                              dp
   USE parallel_rng_types,              ONLY: delete_rng_stream,&
                                              rng_stream_p_type
#include "./base/base_uses.f90"

   IMPLICIT NONE

   PRIVATE

   INTEGER, SAVE, PRIVATE               :: last_meta_env_id = 0
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'metadynamics_types'

   PUBLIC :: metadyn_create, &
             hills_env_type, &
             meta_env_type, &
             meta_env_retain, &
             set_meta_env, &
             meta_env_release, &
             metavar_type, &
             multiple_walkers_type

! **************************************************************************************************
!> \brief defines types for HILLS
! **************************************************************************************************
   TYPE hills_env_type
      LOGICAL                                   :: restart, slow_growth, wtcontrol
      !RG Adaptive hills
      REAL(KIND=dp)                             :: ww, min_disp, energy
      INTEGER                                   :: n_hills, nt_hills, min_nt_hills
      INTEGER                                   :: old_hill_number, old_hill_step
      !RG Adaptive hills
      REAL(KIND=dp), DIMENSION(:, :), POINTER    :: ss_history
      REAL(KIND=dp), DIMENSION(:, :), POINTER    :: delta_s_history
      REAL(KIND=dp), DIMENSION(:), POINTER    :: ww_history
      REAL(KIND=dp), DIMENSION(:), POINTER    :: invdt_history
      !Hills tail damping
      REAL(KIND=dp)                             :: tail_cutoff
      INTEGER                                   :: p_exp, q_exp
   END TYPE hills_env_type

! **************************************************************************************************
!> \brief defines types for WALLS
! **************************************************************************************************
   TYPE wall_type
      INTEGER                                   :: id_type, id_direction
      REAL(KIND=dp)                             :: pos, pos0
      REAL(KIND=dp)                             :: k_quadratic, k_quartic, ww_gauss, sigma_gauss
   END TYPE wall_type

! **************************************************************************************************
!> \brief defines types for COLVAR used in the metadynamics
! **************************************************************************************************
   TYPE metavar_type
      INTEGER                                   :: icolvar
      LOGICAL                                   :: do_wall, periodic
      REAL(KIND=dp)                             :: mass, lambda, vvp
      REAL(KIND=dp)                             :: gamma
      REAL(KIND=dp)                             :: epot_s, delta_s, epot_walls
      REAL(KIND=dp)                             :: ss, ss0, ff_s, ff_hills, ff_walls
      TYPE(wall_type), DIMENSION(:), POINTER    :: walls
   END TYPE metavar_type

! **************************************************************************************************
!> \brief defines types for multiple walkers run
! **************************************************************************************************
   TYPE multiple_walkers_type
      INTEGER                                   :: n_hills_local
      INTEGER                                   :: walker_id
      INTEGER                                   :: walkers_tot_nr
      INTEGER                                   :: walkers_freq_comm
      INTEGER, DIMENSION(:), POINTER            :: walkers_status
      CHARACTER(LEN=default_path_length), &
         DIMENSION(:), POINTER                :: walkers_file_name
   END TYPE multiple_walkers_type

! **************************************************************************************************
!> \brief defines meta_env type
! **************************************************************************************************
   TYPE meta_env_type
      INTEGER                                   :: ref_count, id_nr
      LOGICAL                                   :: do_hills, do_multiple_walkers
      LOGICAL                                   :: extended_lagrange
      LOGICAL                                   :: well_tempered
      LOGICAL                                   :: langevin
      LOGICAL                                   :: use_plumed
      CHARACTER(LEN=default_path_length)        :: plumed_input_file
      INTEGER                                   :: n_colvar
      REAL(KIND=dp)                             :: ekin_s, epot_s, dt, &
                                                   avg_temp, epot_walls
      LOGICAL                                   :: tempcontrol, restart
      REAL(KIND=dp)                             :: temp_wanted, toll_temp
      REAL(KIND=dp)                             :: delta_t, invdt, &
                                                   wtgamma, wttemperature
      INTEGER                                   :: n_steps
      ! time pointer should never be allocated itself.. that's a quite bad
      ! choice derived from the md_env.. So whenever the meta_env type is
      ! used the pointer time should be pointer to the high level time counter
      REAL(KIND=dp), POINTER                    :: time
      TYPE(hills_env_type), POINTER             :: hills_env
      TYPE(metavar_type), POINTER, DIMENSION(:) :: metavar
      TYPE(multiple_walkers_type), POINTER      :: multiple_walkers
      TYPE(cp_para_env_type), POINTER           :: para_env
      TYPE(section_vals_type), POINTER          :: metadyn_section
      TYPE(rng_stream_p_type), DIMENSION(:), &
         POINTER :: rng
      INTEGER                                   :: TAMCSteps
      REAL(kind=dp)                             :: zdt
   END TYPE meta_env_type

CONTAINS

! **************************************************************************************************
!> \brief allocates a metadynamic environment (performs only minimal
!>      initialization)
!> \param meta_env the meta env_ that will be allocated
!> \param n_colvar number of collectiva variables
!> \param dt ...
!> \param para_env ...
!> \param metadyn_section ...
!> \par History
!>      04.2004 created
!>      02.2006 Reorganized the structure of the restart for Metadynamics (teo)
!>              cleaned the metadynamic type
!> \author - alessandro laio and fawzi mohamed
!>         - Teodoro Laino [tlaino] - University of Zurich. 11.2007
!>         - Teodoro Laino [tlaino] - University of Zurich. 10.2008
!>           Major rewriting and addition of multiple walkers
! **************************************************************************************************
   SUBROUTINE metadyn_create(meta_env, n_colvar, dt, para_env, metadyn_section)
      TYPE(meta_env_type), POINTER                       :: meta_env
      INTEGER, INTENT(in)                                :: n_colvar
      REAL(dp), INTENT(in)                               :: dt
      TYPE(cp_para_env_type), POINTER                    :: para_env
      TYPE(section_vals_type), POINTER                   :: metadyn_section

      CHARACTER(len=*), PARAMETER :: routineN = 'metadyn_create', routineP = moduleN//':'//routineN

      INTEGER                                            :: i
      LOGICAL                                            :: do_langevin

      CPASSERT(.NOT. ASSOCIATED(meta_env))
      ALLOCATE (meta_env)
      NULLIFY (meta_env%multiple_walkers, &
               meta_env%metadyn_section, &
               meta_env%time, &
               meta_env%rng, &
               meta_env%hills_env)

      meta_env%use_plumed = .FALSE.
      meta_env%plumed_input_file = ""
      meta_env%metadyn_section => metadyn_section
      meta_env%ref_count = 1
      meta_env%restart = .TRUE.
      last_meta_env_id = last_meta_env_id+1
      meta_env%id_nr = last_meta_env_id
      meta_env%n_colvar = n_colvar
      meta_env%para_env => para_env
      CALL cp_para_env_retain(para_env)

      meta_env%ekin_s = 0.0_dp
      meta_env%epot_s = 0.0_dp
      meta_env%epot_walls = 0.0_dp
      meta_env%n_steps = 0
      meta_env%dt = dt
      meta_env%tempcontrol = .FALSE.

      ! Hills_env
      ALLOCATE (meta_env%hills_env)
      ALLOCATE (meta_env%hills_env%ss_history(n_colvar, 0))
      ALLOCATE (meta_env%hills_env%delta_s_history(n_colvar, 0))
      ALLOCATE (meta_env%hills_env%ww_history(0))
      ALLOCATE (meta_env%hills_env%invdt_history(0))
      meta_env%hills_env%n_hills = 0
      meta_env%hills_env%energy = 0.0_dp
      meta_env%hills_env%restart = .TRUE.

      ! Colvar
      ALLOCATE (meta_env%metavar(n_colvar))
      DO i = 1, n_colvar
         NULLIFY (meta_env%metavar(i)%walls)
         meta_env%metavar(i)%mass = -HUGE(0.0_dp)
         meta_env%metavar(i)%lambda = -HUGE(0.0_dp)
         meta_env%metavar(i)%gamma = 0.0_dp
         meta_env%metavar(i)%ss = 0.0_dp
         meta_env%metavar(i)%ss0 = 0.0_dp
         meta_env%metavar(i)%ff_s = 0.0_dp
         meta_env%metavar(i)%vvp = 0.0_dp
         meta_env%metavar(i)%epot_s = 0.0_dp
         meta_env%metavar(i)%epot_walls = 0.0_dp
         meta_env%metavar(i)%delta_s = 0.0_dp
         meta_env%metavar(i)%ff_hills = 0.0_dp
         meta_env%metavar(i)%ff_walls = 0.0_dp
         meta_env%metavar(i)%do_wall = .FALSE.
         meta_env%metavar(i)%periodic = .FALSE.
         meta_env%metavar(i)%icolvar = 0
      END DO

      ! Multiple Walkers
      CALL section_vals_val_get(metadyn_section, "MULTIPLE_WALKERS%_SECTION_PARAMETERS_", &
                                l_val=meta_env%do_multiple_walkers)
      IF (meta_env%do_multiple_walkers) THEN
         ALLOCATE (meta_env%multiple_walkers)

         ! Walkers status and Walkers file name
         NULLIFY (meta_env%multiple_walkers%walkers_status, &
                  meta_env%multiple_walkers%walkers_file_name)
         meta_env%multiple_walkers%n_hills_local = 0
      END IF

      CALL section_vals_val_get(metadyn_section, "LANGEVIN", l_val=do_langevin)
      IF (do_langevin) THEN
         ALLOCATE (meta_env%rng(meta_env%n_colvar))
         DO i = 1, meta_env%n_colvar
            NULLIFY (meta_env%rng(meta_env%n_colvar)%stream)
         END DO
      ENDIF
   END SUBROUTINE metadyn_create

! **************************************************************************************************
!> \brief sets the meta_env
!> \param meta_env ...
!> \param time ...
!> \author alessandro laio and fawzi mohamed
! **************************************************************************************************
   SUBROUTINE set_meta_env(meta_env, time)
      TYPE(meta_env_type), POINTER                       :: meta_env
      REAL(KIND=dp), OPTIONAL, POINTER                   :: time

      CHARACTER(len=*), PARAMETER :: routineN = 'set_meta_env', routineP = moduleN//':'//routineN

      IF (ASSOCIATED(meta_env)) THEN
         IF (PRESENT(time)) THEN
            NULLIFY (meta_env%time)
            meta_env%time => time
         END IF
      END IF
   END SUBROUTINE set_meta_env

! **************************************************************************************************
!> \brief retains the meta_env
!> \param meta_env ...
!> \author alessandro laio and fawzi mohamed
! **************************************************************************************************
   SUBROUTINE meta_env_retain(meta_env)
      TYPE(meta_env_type), POINTER                       :: meta_env

      CHARACTER(len=*), PARAMETER :: routineN = 'meta_env_retain', &
         routineP = moduleN//':'//routineN

      CPASSERT(ASSOCIATED(meta_env))
      CPASSERT(meta_env%ref_count > 0)
      meta_env%ref_count = meta_env%ref_count+1
   END SUBROUTINE meta_env_retain

! **************************************************************************************************
!> \brief releases the meta_env
!> \param meta_env ...
!> \author alessandro laio and fawzi mohamed
! **************************************************************************************************
   SUBROUTINE meta_env_release(meta_env)
      TYPE(meta_env_type), POINTER                       :: meta_env

      CHARACTER(len=*), PARAMETER :: routineN = 'meta_env_release', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: i

      IF (ASSOCIATED(meta_env)) THEN
         CPASSERT(meta_env%ref_count > 0)
         meta_env%ref_count = meta_env%ref_count-1
         IF (meta_env%ref_count == 0) THEN
            CALL cp_para_env_release(meta_env%para_env)
            IF (ASSOCIATED(meta_env%metavar)) THEN
               DO i = 1, SIZE(meta_env%metavar)
                  IF (ASSOCIATED(meta_env%metavar(i)%walls)) THEN
                     DEALLOCATE (meta_env%metavar(i)%walls)
                  END IF
               END DO
               DEALLOCATE (meta_env%metavar)
            END IF

            ! Hills env
            CALL hills_env_release(meta_env%hills_env)
            ! Walkers type
            IF (ASSOCIATED(meta_env%multiple_walkers)) THEN
               IF (ASSOCIATED(meta_env%multiple_walkers%walkers_status)) THEN
                  DEALLOCATE (meta_env%multiple_walkers%walkers_status)
               END IF
               IF (ASSOCIATED(meta_env%multiple_walkers%walkers_file_name)) THEN
                  DEALLOCATE (meta_env%multiple_walkers%walkers_file_name)
               END IF
               DEALLOCATE (meta_env%multiple_walkers)
            END IF

            ! Langevin on COLVARS
            IF (meta_env%langevin) THEN
               DO i = 1, SIZE(meta_env%rng)
                  IF (ASSOCIATED(meta_env%rng(i)%stream)) THEN
                     CALL delete_rng_stream(meta_env%rng(i)%stream)
                  END IF
               END DO
               DEALLOCATE (meta_env%rng)
            ENDIF
            NULLIFY (meta_env%time)
            NULLIFY (meta_env%metadyn_section)
            DEALLOCATE (meta_env)
         END IF
      END IF
   END SUBROUTINE meta_env_release

! **************************************************************************************************
!> \brief releases the hills_env
!> \param hills_env ...
!> \author Teodoro Laino [tlaino] - University of Zurich 10.2008
! **************************************************************************************************
   SUBROUTINE hills_env_release(hills_env)
      TYPE(hills_env_type), POINTER                      :: hills_env

      CHARACTER(len=*), PARAMETER :: routineN = 'hills_env_release', &
         routineP = moduleN//':'//routineN

      IF (ASSOCIATED(hills_env)) THEN
         IF (ASSOCIATED(hills_env%ss_history)) THEN
            DEALLOCATE (hills_env%ss_history)
         END IF
         IF (ASSOCIATED(hills_env%delta_s_history)) THEN
            DEALLOCATE (hills_env%delta_s_history)
         END IF
         IF (ASSOCIATED(hills_env%ww_history)) THEN
            DEALLOCATE (hills_env%ww_history)
         END IF
         IF (ASSOCIATED(hills_env%invdt_history)) THEN
            DEALLOCATE (hills_env%invdt_history)
         END IF
         DEALLOCATE (hills_env)
      END IF
   END SUBROUTINE hills_env_release

END MODULE metadynamics_types
