& sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
integer nlob
C Parameters of the virtual-bond-angle probability distribution
- common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
- & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
- & sigc0(ntyp)
+ common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp),-1:1,-1:1),
+ & bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
+ & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
+ & sigc0(-ntyp:ntyp)
C Parameters of the side-chain probability distribution
common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
- & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+ & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp,ntyp),
+ & dsc0(ntyp1),
& nlob(ntyp1)
C Parameters of ab initio-derived potential of virtual-bond-angle bending
integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
do i=ithet_start,ithet_end
C Zero the energy function and its derivative at 0 or pi.
call splinthet(theta(i),0.5d0*delta,ss,ssd)
++<<<<<<< HEAD
+ it=iabs(itype(i-1))
++=======
+ it=itype(i-1)
+ ichir1=isign(1,itype(i-2))
+ ichir2=isign(1,itype(i))
+ if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+ if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+ if (itype(i-1).eq.10) then
+ itype1=isign(10,itype(i-2))
+ ichir11=isign(1,itype(i-2))
+ ichir12=isign(1,itype(i-2))
+ itype2=isign(10,itype(i))
+ ichir21=isign(1,itype(i))
+ ichir22=isign(1,itype(i))
+ endif
++>>>>>>> bartek2
if (i.gt.3) then
#ifdef OSF
phii=phi(i)
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
do iblock=1,2
do i=-ntyp,-1
++<<<<<<< HEAD
+ itortyp(i)=-itortyp(-1)
+ enddo
+c write (iout,*) 'ntortyp',ntortyp
+ do i=0,ntortyp,ntortyp-1
+ do j=-ntortyp,ntortyp
+ read (itorp,*,end=113,err=113) nterm(i,j,iblock),
+ & nlor(i,j,iblock)
+ nterm(-i,-j,iblock)=nterm(i,j,iblock)
+ nlor(-i,-j,iblock)=nlor(i,j,iblock)
++=======
+ itortyp(i)=-itortyp(-i)
+ enddo
+ c write (iout,*) 'ntortyp',ntortyp
+ do i=0,ntortyp-1
+ do j=-ntortyp,ntortyp
+ read (itorp,*,end=113,err=113) nterm(i,j,iblock),
+ nlor(i,j,iblock)
+ nterm(-i,-j,iblock)=nterm(i,j,iblock)
+ & nlor(i,j,iblock)
++>>>>>>> bartek2
v0ij=0.0d0
si=-1.0d0
do k=1,nterm(i,j,iblock)
read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
& v2(k,i,j,iblock)
v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
++<<<<<<< HEAD
+ v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
++=======
+ v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
++>>>>>>> bartek2
v0ij=v0ij+si*v1(k,i,j,iblock)
si=-si
+ c write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
+ c write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
+ c &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
enddo
do k=1,nlor(i,j,iblock)
read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),