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!
! Written by Leandro MartÃnez, 2009-2011.
! Copyright (c) 2009-2018, Leandro MartÃnez, Jose Mario Martinez,
! Ernesto G. Birgin.
!
!
! Subroutine comprest: Compute the function value relative to
! to the restrictions for one atom
!
subroutine comprest(icart,f)
use sizes
use compute_data, only : xcart, restpars, scale, scale2, nratom, ityperest, iratom
implicit none
integer :: iratcount, irest, icart
double precision :: xmin, ymin, zmin, clength, a1, a2, a3, a4, w, b1, b2, b3, d, a5, a6
double precision :: f
double precision :: xmax, ymax, zmax
double precision :: v1, v2, v3
double precision :: vnorm
f = 0.d0
do iratcount = 1, nratom(icart)
irest = iratom(icart,iratcount)
if(ityperest(irest).eq.2) then
clength = restpars(irest,4)
xmin = restpars(irest,1)
ymin = restpars(irest,2)
zmin = restpars(irest,3)
xmax = restpars(irest,1) + clength
ymax = restpars(irest,2) + clength
zmax = restpars(irest,3) + clength
a1 = dmin1(xcart(icart,1) - xmin, 0.d0)
a2 = dmin1(xcart(icart,2) - ymin, 0.d0)
a3 = dmin1(xcart(icart,3) - zmin, 0.d0)
f = f + scale*(a1 * a1 + a2 * a2 + a3 * a3)
a1 = dmax1(xcart(icart,1) - xmax, 0.d0)
a2 = dmax1(xcart(icart,2) - ymax, 0.d0)
a3 = dmax1(xcart(icart,3) - zmax, 0.d0)
f = f + scale*(a1 * a1 + a2 * a2 + a3 * a3)
else if(ityperest(irest).eq.3) then
xmin = restpars(irest,1)
ymin = restpars(irest,2)
zmin = restpars(irest,3)
xmax = restpars(irest,4)
ymax = restpars(irest,5)
zmax = restpars(irest,6)
a1 = dmin1(xcart(icart,1) - xmin, 0.d0)
a2 = dmin1(xcart(icart,2) - ymin, 0.d0)
a3 = dmin1(xcart(icart,3) - zmin, 0.d0)
f = f + scale*(a1 * a1 + a2 * a2 + a3 * a3)
a1 = dmax1(xcart(icart,1) - xmax, 0.d0)
a2 = dmax1(xcart(icart,2) - ymax, 0.d0)
a3 = dmax1(xcart(icart,3) - zmax, 0.d0)
f = f + scale*(a1 * a1 + a2 * a2 + a3 * a3)
else if(ityperest(irest).eq.4) then
w = (xcart(icart,1)-restpars(irest,1))**2 + &
(xcart(icart,2)-restpars(irest,2))**2 + &
(xcart(icart,3)-restpars(irest,3))**2 - &
restpars(irest,4)**2
a1 = dmax1(w,0.d0)
f = f + scale2*a1*a1
else if(ityperest(irest).eq.5) then
a1 = (xcart(icart,1)-restpars(irest,1))**2 / restpars(irest,4)**2
a2 = (xcart(icart,2)-restpars(irest,2))**2 / restpars(irest,5)**2
a3 = (xcart(icart,3)-restpars(irest,3))**2 / restpars(irest,6)**2
a4 = restpars(irest,7)**2
w = a1 + a2 + a3 - a4
a1 = dmax1(w,0.d0)
f = f + scale2*a1*a1
else if(ityperest(irest).eq.6) then
xmin = restpars(irest,1)
ymin = restpars(irest,2)
zmin = restpars(irest,3)
xmax = restpars(irest,1) + restpars(irest,4)
ymax = restpars(irest,2) + restpars(irest,4)
zmax = restpars(irest,3) + restpars(irest,4)
a1 = dmax1(xcart(icart,1) - xmin,0.d0)
a2 = dmax1(xcart(icart,2) - ymin,0.d0)
a3 = dmax1(xcart(icart,3) - zmin,0.d0)
a4 = dmax1(xmax - xcart(icart,1),0.d0)
a5 = dmax1(ymax - xcart(icart,2),0.d0)
a6 = dmax1(zmax - xcart(icart,3),0.d0)
f = f + a1*a2*a3*a4*a5*a6
else if(ityperest(irest).eq.7) then
xmin = restpars(irest,1)
ymin = restpars(irest,2)
zmin = restpars(irest,3)
xmax = restpars(irest,4)
ymax = restpars(irest,5)
zmax = restpars(irest,6)
a1 = dmax1(xcart(icart,1) - xmin,0.d0)
a2 = dmax1(xcart(icart,2) - ymin,0.d0)
a3 = dmax1(xcart(icart,3) - zmin,0.d0)
a4 = dmax1(xmax - xcart(icart,1),0.d0)
a5 = dmax1(ymax - xcart(icart,2),0.d0)
a6 = dmax1(zmax - xcart(icart,3),0.d0)
f = f + a1*a2*a3*a4*a5*a6
else if(ityperest(irest).eq.8) then
w = (xcart(icart,1)-restpars(irest,1))**2 + &
(xcart(icart,2)-restpars(irest,2))**2 + &
(xcart(icart,3)-restpars(irest,3))**2 - &
restpars(irest,4)**2
a1 = dmin1(w,0.d0)
f = f + scale2*a1*a1
else if(ityperest(irest).eq.9) then
a1 = (xcart(icart,1)-restpars(irest,1))**2 / restpars(irest,4)**2
a2 = (xcart(icart,2)-restpars(irest,2))**2 / restpars(irest,5)**2
a3 = (xcart(icart,3)-restpars(irest,3))**2 / restpars(irest,6)**2
a4 = restpars(irest,7)**2
w = a1 + a2 + a3 - a4
a1 = dmin1(w,0.d0)
f = f + a1*a1
else if(ityperest(irest).eq.10) then
w = restpars(irest,1)*xcart(icart,1) + &
restpars(irest,2)*xcart(icart,2) + &
restpars(irest,3)*xcart(icart,3) - &
restpars(irest,4)
a1 = dmin1(w,0.d0)
f = f + scale * a1*a1
else if(ityperest(irest).eq.11) then
w = restpars(irest,1)*xcart(icart,1) + &
restpars(irest,2)*xcart(icart,2) + &
restpars(irest,3)*xcart(icart,3) - &
restpars(irest,4)
a1 = dmax1(w,0.d0)
f = f + scale * a1*a1
else if(ityperest(irest).eq.12) then
a1 = xcart(icart,1) - restpars(irest,1)
a2 = xcart(icart,2) - restpars(irest,2)
a3 = xcart(icart,3) - restpars(irest,3)
vnorm = sqrt(restpars(irest,4)**2 + restpars(irest,5)**2 + restpars(irest,6)**2)
v1 = restpars(irest,4)/vnorm
v2 = restpars(irest,5)/vnorm
v3 = restpars(irest,6)/vnorm
b1 = v1 * a1
b2 = v2 * a2
b3 = v3 * a3
w = b1 + b2 + b3
d = ( a1 - v1*w )**2 + ( a2 - v2*w )**2 + ( a3 - v3*w )**2
f = f + scale2 * ( &
dmax1(-w , 0.d0)**2 + &
dmax1(w - restpars(irest,9), 0.d0)**2 + &
dmax1(d - restpars(irest,7)**2 , 0.d0 )**2 )
else if(ityperest(irest).eq.13) then
a1 = xcart(icart,1) - restpars(irest,1)
a2 = xcart(icart,2) - restpars(irest,2)
a3 = xcart(icart,3) - restpars(irest,3)
vnorm = sqrt(restpars(irest,4)**2 + restpars(irest,5)**2 + restpars(irest,6)**2)
v1 = restpars(irest,4)/vnorm
v2 = restpars(irest,5)/vnorm
v3 = restpars(irest,6)/vnorm
b1 = v1 * a1
b2 = v2 * a2
b3 = v3 * a3
w = b1 + b2 + b3
d = ( a1 - v1*w )**2 +( a2 - v2*w )**2 + ( a3 - v3*w )**2
f = f + scale2 * ( &
dmin1(-w , 0.d0)**2 * &
dmin1(w - restpars(irest,9), 0.d0)**2 * &
dmin1(d - restpars(irest,7)**2 , 0.d0 )**2 )
end if
end do
return
end subroutine comprest
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