include 'COMMON.NAMES'
include 'COMMON.CONTROL'
integer i,j,ibeg,ishift1,ires,iii,ires_old,ishift,ity
- logical lprn /.false./,fail
+ logical lprn /.false./,fail,sccalc
double precision e1(3),e2(3),e3(3)
double precision dcj,efree_temp
character*3 seq,res
character*5 atom
character*80 card
- double precision sccor(3,20)
+ double precision sccor(3,50)
integer rescode
integer iterter(maxres)
efree_temp=0.0d0
ires=0
ires_old=0
iii=0
+ sccalc=.false.
lsecondary=.false.
nhfrag=0
nbfrag=0
itype(ires_old-1)=ntyp1
iterter(ires_old-1)=1
itype(ires_old)=ntyp1
+ iterter(ires_old)=1
ishift1=ishift1+1
ibeg=2
! write (iout,*) "Chain ended",ires,ishift,ires_old
else
call sccenter(ires,iii,sccor)
endif
-c iii=0
+ iii=0
+ sccalc=.true.
endif
! Read free energy
if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
! Fish out the ATOM cards.
if (index(card(1:4),'ATOM').gt.0) then
+ sccalc=.false.
read (card(12:16),*) atom
c write (2,'(a)') card
! write (iout,*) "! ",atom," !",ires
call sccenter(ires_old,iii,sccor)
endif
iii=0
+ sccalc=.true.
endif
! Start new residue.
if (res.eq.'Cl-' .or. res.eq.'Na+') then
endif !itype.eq.ntyp1
enddo
C Calculate the CM of the last side chain.
- call sccenter(ires,iii,sccor)
+ if (.not.sccalc) call sccenter(ires,iii,sccor)
nsup=nres
nstart_sup=1
if (itype(nres).ne.10) then
character*3 seq,res
c character*5 atom
character*80 card
- dimension sccor(3,20)
+ dimension sccor(3,50)
integer rescode
logical lside,lprn
if (lprn) then
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'COMMON.CHAIN'
- dimension sccor(3,20)
+ dimension sccor(3,50)
do j=1,3
sccmj=0.0D0
do i=1,nscat
character*3 seq,res
character*5 atom
character*80 card
- double precision sccor(3,20)
+ double precision sccor(3,50)
integer rescode,iterter(maxres)
do i=1,maxres
iterter(i)=0
return
end
-
-