Page 395 - Handbook Of Multiphase Flow Assurance

394 10. Research methods in flow assurance

integer*2 ncenter,ncenter2
COMMON /BDIST / xmax, ymax, xmaxh, ymaxh
COMMON /side / side, unitside
COMMON /diag / diag
COMMON /types / iatomtype(1000,2),nbondfound,natom,ngroups,ncall
COMMON /atoms / atomdata(1000,4),atomdata2(1000,4)
COMMON /chain / monodata(100,100),monocount(99),nbackbone
COMMON /bonds / ibonddata(1000,4),nbonds(1000)
COMMON /LJPAM / DD(6,1000), RR(6,1000), DHB(1000), RHB(1000)
COMMON /NATOMS/ Norgn, Nwatrs, M1, M2, M3, M4
COMMON /NHB / nhb(100),nhbpoly,nhbcurr(100)
COMMON /NWPOS / xn(1000), yn(1000), zn(1000)
COMMON /POTPAM/ Casqof,Co,Rsqon,Rsqoff,Rcut,Pi, Tk,Temp
COMMON /WPOS / xw(6000,3), yw(6000,3), zw(6000,3), qw(3)
COMMON /SURF1 / a, ap
COMMON /center/ ncenter,ncenter2
COMMON /ESAVE / Eold,Epold,Epoly(99,99),Ep(99,99),Esurf(99),Es(99)
COMMON /ZSAVE / zrun(100),epolymer,Erun
C
C Move was a pivot - find intramolecular polymer energy for the moved segments
nhbpoly=0
C set the temporary array EP of segment interaction energies to accepted values
do 10 i=1,nbackbone-2
do 10 j=i+2,nbackbone
10 Ep(i,j)=Epoly(i,j)
C assign boundaries for loops over moved (ncenter), unmoved (ncenter2) segments
ni = ncenter
nii= ncenter2
if(ncenter.gt.nbackbone/2) then
ni = ncenter2
nii= ncenter
endif
C loops over moved and unmoved segments
do i = 1 , ni
do ii=nii, nbackbone
c if the pair of groups is a neighboring pair in backbone, skip the pair
if(abs(i-ii).eq.1)goto 35
Ener = 0.D0
do j=1,monocount(i)
do jj=1,monocount(ii)
natom1 = monodata(i,j)
natom2 = monodata(ii,jj)
x =xn(natom1)
y =yn(natom1)
z =zn(natom1)