Page 376 - Handbook Of Multiphase Flow Assurance

Computer code (Makogon, 1994, 1997) 375

do j=n1,n2
nn=nn+10**(n2-j)*(ichar(cc(j:j))-48)
end do
nfound=nfound+1
irawbond(nbondfound,nfound) = nn
15 end do
if(nfound.lt.2) goto 12
goto 90
endif
endif

C scan the line for Atom statements
do i=80,1,-1
ncc=i
if(cc(i:i).ne.' ') goto 16
end do
16 if(ncc.gt.4) then
if(cc(ncc-3:ncc).eq.'Atom')then
natom=natom+1
n1=index(cc,'(') +1
n2=index(cc,'Atom') -2
nn=0
do j=n1,n2
nn=nn+10**(n2-j)*(ichar(cc(j:j))-48)
end do
irawatom(natom)=nn
22 read (1,'(80A)')cc
C check for end of file attribute: ) in position 1
if(cc(1:1).eq.')') goto 100
if(cc(8:8).eq.'C')goto 24
if(cc(8:8).eq.'X')goto 26
if(cc(8:8).eq.'F')goto 28
goto 30
C get atomic charge
24 aa=0.d0
n1=index(cc,'Charge') +7
n2=index(cc,'.') +1
n3=index(cc,')') -1
do j=n2,n3
aa=aa+10.D0**(n2-j-1)*(ichar(cc(j:j))-48.D0)
end do
if (cc(n1:n1).eq.'-') aa=-aa
nfound=nfound+1
atomdata(natom,4) = aa
goto 30
C get atomic coordinates