compindexes.f

c  
c  Written by Leandro Martínez, 2009-2011.
c  Copyright (c) 2009-2011, Leandro Martínez, Jose Mario Martinez,
c  Ernesto G. Birgin.
c  
c  This program is free software; you can redistribute it and/or
c  modify it under the terms of the GNU General Public License
c  as published by the Free Software Foundation; either version 2
c  of the License, or (at your option) any later version.
c  

      subroutine compicart(itype,imol,iatom,icart)

      implicit none
      include 'sizes.i'
      include 'molpa.i'
      
      integer itype, imol, iatom, icart
      integer i

      icart = natfix

      do i=1,itype-1
         icart = icart + nmols(i)*natoms(i)
      end do

      icart = icart + (imol-1)*natoms(itype)

      icart = icart + iatom
      end

      subroutine compiluganbar(itype,imol,ilugan,ilubar)

      implicit none
      include 'sizes.i'
      include 'molpa.i'
      
      integer itype, imol
      integer ilugan, ilubar
      integer i

      ilubar = 0 
      ilugan = ntotmol*3 

      do i=1,itype-1
         if(comptype(i)) then
            ilubar = ilubar + 3*nmols(i)
            ilugan = ilugan + 3*nmols(i)
         end if
      end do

      if(comptype(itype)) then
         ilubar = ilubar + (imol-1)*3
         ilugan = ilugan + (imol-1)*3
      end if

      end

      subroutine comprindex(itype,imol,ind)

      implicit none
      include 'sizes.i'
      include 'molpa.i'
      
      integer itype, imol, ind
      integer i

      ind = 0.d0

      do i=1,itype-1
         if(comptype(i)) then
            ind = ind + nmols(i)
         end if
      end do

      ind = ind + imol

      end

c     Calculates the ceeling of a number x     
c
      subroutine ceil(x,result)
      
      implicit none
      double precision x
      integer result

      if ((x - int(x)) .eq. 0) then
         result = int(x)
      else
         result = int(x) + 1
      end if
      
      end