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!
! Written by Leandro MartÃnez, 2009-2011.
! Copyright (c) 2009-2018, Leandro MartÃnez, Jose Mario Martinez,
! Ernesto G. Birgin.
!
! Subroutine that computes the function value
!
subroutine computef(n,x,f)
use sizes
use compute_data
use input, only : fix
implicit none
integer :: n, i, j, k, ibox
integer :: ilugan, ilubar, icart, itype, imol, iatom, idatom, &
iboxx, iboxy, iboxz
double precision :: v1(3), v2(3), v3(3)
double precision :: x(n)
double precision :: f,fparc,fplus
double precision :: xtemp, ytemp, ztemp
double precision :: xbar, ybar, zbar
double precision :: beta, gama, teta
! Reset function value
f = 0.d0
frest = 0.d0
fdist = 0.d0
! Reset boxes
if(.not.init1) call resetboxes()
! Transform baricenter and angles into cartesian coordinates
! Computes cartesian coordinates from vector x and coor
ilubar = 0
ilugan = ntotmol*3
icart = 0
do itype = 1, ntype
if(.not.comptype(itype)) then
icart = icart + nmols(itype)*natoms(itype)
else
do imol = 1, nmols(itype)
xbar = x(ilubar+1)
ybar = x(ilubar+2)
zbar = x(ilubar+3)
! Computing the rotation matrix
beta = x(ilugan+1)
gama = x(ilugan+2)
teta = x(ilugan+3)
call eulerrmat(beta,gama,teta,v1,v2,v3)
! Looping over the atoms of this molecule
idatom = idfirst(itype) - 1
do iatom = 1, natoms(itype)
icart = icart + 1
idatom = idatom + 1
! Computing the cartesian coordinates for this atom
call compcart(icart,xbar,ybar,zbar, &
coor(idatom,1),coor(idatom,2),coor(idatom,3), &
v1,v2,v3)
! Adding to f the value relative to constraints for this atom
call comprest(icart,fplus)
f = f + fplus
frest = dmax1(frest,fplus)
if(move) frest_atom(icart) = frest_atom(icart) + fplus
! Putting atoms in their boxes
if(.not.init1) then
xtemp = xcart(icart,1) - sizemin(1)
ytemp = xcart(icart,2) - sizemin(2)
ztemp = xcart(icart,3) - sizemin(3)
iboxx = int(xtemp/boxl(1)) + 1
iboxy = int(ytemp/boxl(2)) + 1
iboxz = int(ztemp/boxl(3)) + 1
if(xtemp.le.0) iboxx = 1
if(ytemp.le.0) iboxy = 1
if(ztemp.le.0) iboxz = 1
if(iboxx.gt.nboxes(1)) iboxx = nboxes(1)
if(iboxy.gt.nboxes(2)) iboxy = nboxes(2)
if(iboxz.gt.nboxes(3)) iboxz = nboxes(3)
! Atom linked list
latomnext(icart) = latomfirst(iboxx,iboxy,iboxz)
latomfirst(iboxx,iboxy,iboxz) = icart
! Box with atoms linked list
if ( .not. hasfree(iboxx,iboxy,iboxz) ) then
hasfree(iboxx,iboxy,iboxz) = .true.
call ijk_to_ibox(iboxx,iboxy,iboxz,ibox)
lboxnext(ibox) = lboxfirst
lboxfirst = ibox
! Add boxes with fixed atoms which are vicinal to this box, and
! are behind
if ( fix ) then
call add_box_behind(iboxx-1,iboxy,iboxz)
call add_box_behind(iboxx,iboxy-1,iboxz)
call add_box_behind(iboxx,iboxy,iboxz-1)
call add_box_behind(iboxx,iboxy-1,iboxz+1)
call add_box_behind(iboxx,iboxy-1,iboxz-1)
call add_box_behind(iboxx-1,iboxy+1,iboxz)
call add_box_behind(iboxx-1,iboxy,iboxz+1)
call add_box_behind(iboxx-1,iboxy-1,iboxz)
call add_box_behind(iboxx-1,iboxy,iboxz-1)
call add_box_behind(iboxx-1,iboxy+1,iboxz+1)
call add_box_behind(iboxx-1,iboxy+1,iboxz-1)
call add_box_behind(iboxx-1,iboxy-1,iboxz+1)
call add_box_behind(iboxx-1,iboxy-1,iboxz-1)
end if
end if
ibtype(icart) = itype
ibmol(icart) = imol
end if
end do
ilugan = ilugan + 3
ilubar = ilubar + 3
end do
end if
end do
if(init1) return
! Minimum distance function evaluation
ibox = lboxfirst
do while( ibox > 0 )
call ibox_to_ijk(ibox,i,j,k)
icart = latomfirst(i,j,k)
do while( icart > 0 )
if(comptype(ibtype(icart))) then
! Interactions inside box
f = f + fparc(icart,latomnext(icart))
! Interactions of boxes that share faces
f = f + fparc(icart,latomfirst(i+1,j,k))
f = f + fparc(icart,latomfirst(i,j+1,k))
f = f + fparc(icart,latomfirst(i,j,k+1))
! Interactions of boxes that share axes
f = f + fparc(icart,latomfirst(i+1,j+1,k))
f = f + fparc(icart,latomfirst(i+1,j,k+1))
f = f + fparc(icart,latomfirst(i+1,j-1,k))
f = f + fparc(icart,latomfirst(i+1,j,k-1))
f = f + fparc(icart,latomfirst(i,j+1,k+1))
f = f + fparc(icart,latomfirst(i,j+1,k-1))
! Interactions of boxes that share vertices
f = f + fparc(icart,latomfirst(i+1,j+1,k+1))
f = f + fparc(icart,latomfirst(i+1,j+1,k-1))
f = f + fparc(icart,latomfirst(i+1,j-1,k+1))
f = f + fparc(icart,latomfirst(i+1,j-1,k-1))
end if
icart = latomnext(icart)
end do
ibox = lboxnext(ibox)
end do
return
end subroutine computef
subroutine add_box_behind(i,j,k)
use sizes
use compute_data
implicit none
integer :: ibox, i, j, k
if ( .not. hasfree(i,j,k) .and. latomfix(i,j,k) /= 0 ) then
hasfree(i,j,k) = .true.
call ijk_to_ibox(i,j,k,ibox)
lboxnext(ibox) = lboxfirst
lboxfirst = ibox
end if
end subroutine add_box_behind
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