checkpoint.f90

!  
!  Written by Leandro Martínez, 2009-2011.
!  Copyright (c) 2009-2018, Leandro Martínez, Jose Mario Martinez,
!  Ernesto G. Birgin.
!  

!
! Subroutine that writes the last point obtained when
! a solution was not found
!

subroutine checkpoint(n,x)

  use sizes
  use compute_data
  use input
  use usegencan
  use ahestetic

  implicit none
  integer :: i
  integer :: n
  double precision :: x(n)
  double precision :: fx
  logical :: movebadprint
  character(len=strl) :: xyzout_forced

  ! All molecules are important

   do i = 1, ntfix
     comptype(i) = .true.
   end do

  ! Call the subroutine that computes de function value

  call computef(n,x,fx)

  write(*,dash3_line)
  write(*,"(&
            &' Packmol was not able to find a solution to your',/,&
            &' packing problem with the desired distance tolerance.',/,/,&
            &' First of all, be sure if the molecules fit in the',/,&
            &' regions specified and if the constraints were set',/,&
            &' correctly. ',/,/,&
            &' Secondly, try simply running it again with a different ',/,&
            &' seed for the random number generator of the initial ',/,&
            &' point. This is done by adding the keyword seed to the',/,&
            &' input file, as in: ',/,/,&
            &' seed 192911 ',/,/,&
            &' The best configuration found has a function value of',/,&
            &' f = ', e14.7,/,/,&
            &' IMPORTANT: ',/,&
            &' If the number of molecules and the restraints are',/,&
            &' correct, it is still very likely that the current point',/,&
            &' fits your needs if your purpose is to run a MD',/,&
            &' simulation.',/,&
            &' Therefore, we recommend to minimize the energy of the',/,&
            &' solution found, equilibrate it and run with it as well.',/&
            &)") fx
  write(*,dash3_line)

  call output(n,x)

  write(*,*) ' The solution with the best function value was '
  write(*,*) ' written to the output file: ', trim(adjustl(xyzout))
  if ( crd ) write(*,*) ' ... and to CRD file: ', trim(adjustl(crdfile))
  write(*,dash1_line)
  write(*,*) ' Forcing the solution to fit the constraints...'

  ! CALL GENCAN

  init1 = .true.
  do i = 1, nloop
    iprint1 = 0
    iprint2 = 0
    call pgencan(n,x,fx)
    movebadprint = .false.
    call movebad(n,x,fx,movebadprint) 
  end do
  init1 = .false.

  write(*,*)
  write(*,dash1_line)
  xyzout_forced = trim(adjustl(xyzout))//'_FORCED'
  call output(n,x)

  write(*,*) ' The forced point was writen to the '
  write(*,*) ' output file: ', trim(adjustl(xyzout_forced))
  if ( crd ) write(*,*) ' ... and to CRD file: ', trim(adjustl(crdfile))
  write(*,*)
  write(*,*) ' If you want that the packing procedure continues'
  write(*,*) ' for a longer time, add the following keyword '
  write(*,*) ' to the input file: '
  write(*,*)
  write(*,*) ' nloop [integer]      (ex: nloop 200) '
  write(*,*)
  write(*,*) ' The default nloop value is 50 for each molecule.'
  write(*,*)

  write(*,hash1_line) 
  write(*,*) ' ENDED WITHOUT PERFECT PACKING: '
  write(*,*) ' The output file:'
  write(*,*)
  write(*,*) '   ', trim(adjustl(xyzout)) 
  if ( crd ) write(*,*) ' (... and to CRD file: ', trim(adjustl(crdfile)), ')'
  write(*,*)
  write(*,*) ' contains the best solution found. '
  write(*,*)
  write(*,*) ' Very likely, if the input data was correct, '
  write(*,*) ' it is a reasonable starting configuration.'
  write(*,*) ' Check commentaries above for more details. '
  write(*,hash1_line) 
      
  return
end subroutine checkpoint