Page 428 - Handbook Of Multiphase Flow Assurance

Computer code (Makogon, 1994, 1997) 427

C shift the [100] cell down to locate top at z=0
do i=1,npts
z1(i)=z1(i)-1.D0
z2(i)=z2(i)-1.D0
z3(i)=z3(i)-1.D0
end do
endif

C ------------[110]-------------------
if (ap.eq.3) then
C if constructing the [110] surface, the unit cell will be
C replicated 2 times for slicing
do 46 iy=0, ny
do 46 i=1, npts
x1(i+iy*npts)=x1(i)
y1(i+iy*npts)=y1(i)-iy
z1(i+iy*npts)=z1(i)
x2(i+iy*npts)=x2(i)
y2(i+iy*npts)=y2(i)-iy
z2(i+iy*npts)=z2(i)
x3(i+iy*npts)=x3(i)
y3(i+iy*npts)=y3(i)-iy
z3(i+iy*npts)=z3(i)
46 continue

C determine which molecules should be relocated in [110]
do i=1,npts*2
remflag(i)=0
C check the cell in direction of equation 1: x+y=1
xyz=x1(i)+y1(i)
c correct computational error
if(abs(xyz-dnint(xyz)).lt.1d-10) xyz=dnint(xyz)
if(xyz.GT.1.D0) then
x1(i)=x1(i)-1.D0
y1(i)=y1(i)-1.D0
x2(i)=x2(i)-1.D0
y2(i)=y2(i)-1.D0
x3(i)=x3(i)-1.D0
y3(i)=y3(i)-1.D0
endif
C check the cell in direction of equation 2: x-y=1
xyz=x1(i)-y1(i)
if(abs(xyz-dnint(xyz)).lt.1d-10) xyz=dnint(xyz)
if(xyz.GT.1.D0) then
x1(i)=x1(i)-1.D0