Page 388 - Handbook Of Multiphase Flow Assurance

Computer code (Makogon, 1994, 1997) 387

r21=sph2*cth*sth*cal1-sal*cph
r22=sth2*(cal*cph2+sph2)+cal*cth2
r23=sph*(cph*sth*cal1+sal*cth)

r31=sph*(cph*cth*cal1+sal*sth)
r32=sph*(cph*sth*cal1-sal*cth)
r33=cal*sph2+cph2

r41=a1-a1*r11-a2*r21-a3*r31
r42=a2-a1*r12-a2*r22-a3*r32
r43=a3-a1*r13-a2*r23-a3*r33
return
end
C
C-------------------------------------------------------------------
C
SUBROUTINE ENPOLY
c Initial setup of the Epoly and Esurf arrays.
c Calculation of the initial intramolecular polymer energy is done
c with 1-2 backbone group exclusion
implicit real*8 (a-h,o-z)
integer a, ap
COMMON /chain / monodata(100,100),monocount(99),nbackbone
COMMON /ESAVE / Eold,Epold,Epoly(99,99),Ep(99,99),Esurf(99),Es(99)
COMMON /ZSAVE / zrun(100),epolymer,Erun
COMMON /LJPAM / DD(6,1000), RR(6,1000), DHB(1000), RHB(1000)
COMMON /POTPAM/ Casqof,Co,Rsqon,Rsqoff,Rcut,Pi, Tk,Temp
COMMON /types / iatomtype(1000,2),nbondfound,natom,ngroups,ncall
COMMON /bonds / ibonddata(1000,4),nbonds(1000)
COMMON /NHB / nhb(100),nhbpoly,nhbcurr(100)
COMMON /atoms / atomdata(1000,4),atomdata2(1000,4)
COMMON /NWPOS / xn(1000), yn(1000), zn(1000)
COMMON /SURF1 / a, ap
COMMON /BDIST / xmax, ymax, xmaxh, ymaxh
COMMON /NATOMS/ Norgn, Nwatrs, M1, M2, M3, M4
COMMON /WPOS / xw(6000,3), yw(6000,3), zw(6000,3), qw(3)
C
C Calculate intramolecular polymer energy
nhbpoly=0
do I=1,nbackbone-2
do ii=i+2,nbackbone
Ener = 0.D0
do J=1,monocount(i)
do jj=1,monocount(ii)
natom1 = monodata(i,j)