Page 429 - Handbook Of Multiphase Flow Assurance

428 10. Research methods in flow assurance

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
end do
C modify the number of molecules in [110] slice
npts=npts + npts

C reorient the basic [110] block to align the top [110] surface with
C the x-y plane at position z=0 and with center at x=0, y=0
do i=1, npts
C shift the block down by 1/2 unit cell to put block center at 000
z1(i)=z1(i)-0.5D0
z2(i)=z2(i)-0.5D0
z3(i)=z3(i)-0.5D0
C rotate the [110] block around Z for +45 degrees
tempx=x1(i)
x1(i)= x1(i)*DCOS(Pi/4.D0)+y1(i)*DSIN(Pi/4.D0)
y1(i)=-tempx*DSIN(Pi/4.D0)+y1(i)*DCOS(Pi/4.D0)
tempx=x2(i)
x2(i)= x2(i)*DCOS(Pi/4.D0)+y2(i)*DSIN(Pi/4.D0)
y2(i)=-tempx*DSIN(Pi/4.D0)+y2(i)*DCOS(Pi/4.D0)
tempx=x3(i)
x3(i)= x3(i)*DCOS(Pi/4.D0)+y3(i)*DSIN(Pi/4.D0)
y3(i)=-tempx*DSIN(Pi/4.D0)+y3(i)*DCOS(Pi/4.D0)
C rotate the [110] block around Y for -90 degrees
D=-Pi/2.D0
tempx=x1(i)
x1(i)= x1(i)*DCOS(D)+z1(i)*DSIN(D)
z1(i)=-tempx*DSIN(D)+z1(i)*DCOS(D)
tempx=x2(i)
x2(i)= x2(i)*DCOS(D)+z2(i)*DSIN(D)
z2(i)=-tempx*DSIN(D)+z2(i)*DCOS(D)
tempx=x3(i)
x3(i)= x3(i)*DCOS(D)+z3(i)*DSIN(D)
z3(i)=-tempx*DSIN(D)+z3(i)*DCOS(D)
C shift the block down by sqrt(2)/2 unit cell to locate top at z=0
z1(i)=z1(i)-0.5D0*DSQRT(2.D0)
z2(i)=z2(i)-0.5D0*DSQRT(2.D0)
z3(i)=z3(i)-0.5D0*DSQRT(2.D0)
C shift the block by 1/2 unit cell to locate edge at x=0
x1(i)=x1(i)+0.5D0
x2(i)=x2(i)+0.5D0