Page 410 - Handbook Of Multiphase Flow Assurance

Computer code (Makogon, 1994, 1997) 409

END
C
C-------------------------------------------------------------------
C
SUBROUTINE ZSAMPLE
IMPLICIT REAL*8(A-H,O-Z)
COMMON /chain / monodata(100,100),monocount(99),nbackbone
COMMON /ESAVE / Eold,Epold,Epoly(99,99),Ep(99,99),Esurf(99),Es(99)
COMMON /SPACE / xms(1000), yms(1000), zms(1000)
COMMON /ZSAVE / zrun(100),epolymer,Erun
COMMON /NATOMS/ Norgn, Nwatrs, M1, M2, M3, M4
COMMON /NHB / nhb(100),nhbpoly,nhbcurr(100)

c zrun(1..3) - x,y,z(norgn)
c zrun(4) - R^2 end-to-end
c zrun(5) - H bonds between polymer segments
c zrun(6) - H bonds between polymer and surface
c zrun(7) - Total energy
c zrun(8) - Epoly
c zrun(9) - Esurf
C ... accumulate positions of backbone atoms
zrun(1) = zrun(1)+xms(Norgn)
zrun(2) = zrun(2)+yms(Norgn)
zrun(3) = zrun(3)+zms(Norgn)
zrun(4) = zrun(4)+ (
& (xms(M1)-xms(M2))*(xms(M1)-xms(M2))+(yms(M1)-yms(M2))*
& (yms(M1)-yms(M2))+(zms(M1)-zms(M2))*(zms(M1)-zms(M2)) )
zrun(5) = zrun(5)+nhbpoly
zrun(7) = zrun(7)+Eold
zrun(8) = zrun(8)+Epold
zrun(9) = zrun(9)+Eold-Epold

do 10 i=1,nbackbone
zrun(6) = zrun(6)+nhbcurr(i)
10 zrun(i+10)=zrun(i+10)+zms(i)

C accumulate polymer intramolecular energy
Epolymer=Epolymer+Epold

RETURN
END
C
C-------------------------------------------------------------------
C
SUBROUTINE SUMMARY