Page 412 - Handbook Of Multiphase Flow Assurance

Computer code (Makogon, 1994, 1997) 411

C
C ... initial Euler angles
phi =0.D0
theta =0.D0
xi =0.D0
Print *, ' Specify orientation of monomer (enter 1)'
Print *, ' OR use default orientation (enter zero)?'
Read *, Iori
print *,'input was', iori
IF (Iori .EQ. 1) THEN
Print *, ' '
Print *, ' Enter initial Euler angles in degrees'
Print *, ' phi, theta, xi = '
Read *, phi, theta, xi
print *,'input was', phi, theta, xi
CALL INIORI(xo,yo,zo, phi,theta,xi)
ENDIF

C default Euler angles
IF (Iori .EQ. 0) THEN
Print *, ' '
Print *, 'Using phi = 0, theta = 0, xi = 0'
Print *, ' '
Cphi = 1.D0
Sphi = 0.D0
Cthe = 1.D0
Sthe = 0.D0
Cxi = 1.D0
Sxi = 0.D0

DO 10 I = 1, natom
xms(I) = atomdata(I,1) + xo
yms(I) = atomdata(I,2) + yo
zms(I) = atomdata(I,3) + zo
xn(I) = xms(I)
yn(I) = yms(I)
zn(I) = zms(I)
10 CONTINUE
CALL ENERGY(Ener)
Eold = Ener
C
ENDIF
C
RETURN