chains_ogl.F90

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!
! 'atomes' is free software: you can redistribute it and/or modify it under the terms
! of the GNU Affero General Public License as published by the Free Software Foundation,
! either version 3 of the License, or (at your option) any later version.
!
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! without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
! See the GNU General Public License for more details.
!
! You should have received a copy of the GNU Affero General Public License along with 'atomes'.
! If not, see <https://www.gnu.org/licenses/>
!
! Copyright (C) 2022-2024 by CNRS and University of Strasbourg
!
 
INTEGER FUNCTION chains_to_ogl (STEP, NRI, RSAVED)
 
USE parameters
 
IMPLICIT NONE
 
INTEGER, INTENT(IN) :: step
INTEGER, DIMENSION(TAILLC, NS), INTENT(IN) :: nri
INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(IN) :: rsaved
INTEGER, DIMENSION(NUMA) :: chain_list
INTEGER, DIMENSION(:), ALLOCATABLE :: chain_id
INTEGER :: raa, rab, rac, rad, rae
 
rab=0
do raa=2, taillc
  if (nri(raa,step) > 0) then
    rab=rab+1
    call allocate_all_chains (step-1, raa, nri(raa,step))
  endif
enddo
if (rab.eq.0) write (6, *) "Chains RAB=0"
 
do raa=1, na
  do rab=2, taillc
    rac = 0
    do rad=1, numa
      chain_list(rad) = 0
    enddo
    do rad=1, nri(rab,step)
      do rae=1, rab
        if (rsaved(rab,rad,rae) .eq. raa) then
          rac=rac+1
          chain_list(rac) = rad
          goto 001
        endif
      enddo
      001 continue
    enddo
    if (allocated(chain_id)) deallocate(chain_id)
    allocate(chain_id(rac), stat=err)
    if (err .ne. 0) then
      call show_error ("Impossible to allocate memory"//char(0), &
                       "Function: CHAINS_TO_OGL"//char(0), "Table: CHAIN_ID (1)"//char(0))
      chains_to_ogl = 0
      goto 002
    endif
    do rad=1, rac
      chain_id(rad) = chain_list(rad)
    enddo
    if (rac > 0) call send_atom_chains_id_opengl (step-1, raa-1, rab, rac, chain_id)
  enddo
enddo
 
do raa=2, taillc
  if (allocated(chain_id)) deallocate(chain_id)
  allocate(chain_id(raa), stat=err)
  if (err .ne. 0) then
    call show_error ("Impossible to allocate memory"//char(0), &
                     "Function: CHAINS_TO_OGL"//char(0), "Table: CHAIN_ID (2)"//char(0))
    chains_to_ogl = 0
    goto 002
  endif
  if (nri(raa,step) > 0) then
    do rab=1, nri(raa,step)
      do rac=1, raa
        chain_id(rac) = rsaved(raa,rab,rac)
      enddo
      call send_chains_opengl (step-1, raa, rab-1, chain_id)
    enddo
  endif
enddo
 
chains_to_ogl = 1
 
if (allocated(chain_id)) deallocate(chain_id)
 
002 continue
 
END FUNCTION
 
INTEGER FUNCTION chains_to_ogl_menu (NRI)
 
USE parameters
 
IMPLICIT NONE
 
INTEGER, DIMENSION(TAILLC, NS), INTENT(IN) :: nri
INTEGER, DIMENSION(:), ALLOCATABLE :: chain_id, chain_jd, chain_kd
 
if (allocated(chain_id)) deallocate(chain_id)
allocate(chain_id(taillc-1), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: CHAINS_TO_OGL_MENU"//char(0), "Table: CHAIN_ID "//char(0))
  chains_to_ogl_menu = 0
  goto 001
endif
 
k = 0
do i=2, taillc
  chain_id(i-1) = 0
  do j=1, ns
    chain_id(i-1) = chain_id(i-1) + nri(i,j)
  enddo
  if (chain_id(i-1) > 0) then
    k = k + 1
  endif
enddo
 
if (allocated(chain_jd)) deallocate(chain_jd)
allocate(chain_jd(k), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: CHAINS_TO_OGL_MENU"//char(0), "Table: CHAIN_JD "//char(0))
  chains_to_ogl_menu = 0
  goto 001
endif
if (allocated(chain_kd)) deallocate(chain_kd)
allocate(chain_kd(k), stat=err)
if (err .ne. 0) then
  call show_error ("Impossible to allocate memory"//char(0), &
                   "Function: CHAINS_TO_OGL_MENU"//char(0), "Table: CHAIN_KD "//char(0))
  chains_to_ogl_menu = 0
  goto 001
endif
 
k = 0
do i=2, taillc
  if (chain_id(i-1) > 0) then
    k = k + 1
    chain_jd(k) = i
    chain_kd(k) = chain_id(i-1)
  endif
enddo
 
if (k > 0) then
  call send_coord_opengl (9, 1, 0, 0, k, k)
  call init_menurings (9, 5, k, chain_jd, chain_kd)
endif
 
if (allocated(chain_id)) deallocate(chain_id)
if (allocated(chain_jd)) deallocate(chain_jd)
if (allocated(chain_kd)) deallocate(chain_kd)
 
chains_to_ogl_menu = 1
 
001 continue
 
END FUNCTION