c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
+ itypi=itype(i)
+ itypi1=itype(i+1)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
cd & 'iend=',iend(i,iint)
do j=istart(i,iint),iend(i,iint)
- itypj=iabs(itype(j))
+ itypj=itype(j)
xj=c(1,nres+j)-xi
yj=c(2,nres+j)-yi
zj=c(3,nres+j)-zi
c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
+ itypi=itype(i)
+ itypi1=itype(i+1)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
C
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
- itypj=iabs(itype(j))
+ itypj=itype(j)
xj=c(1,nres+j)-xi
yj=c(2,nres+j)-yi
zj=c(3,nres+j)-zi
c endif
ind=0
do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
+ itypi=itype(i)
+ itypi1=itype(i+1)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
ind=ind+1
- itypj=itype(j)
+ itypj=iabs(itype(j))
c dscj_inv=dsc_inv(itypj)
dscj_inv=vbld_inv(j+nres)
chi1=chi(itypi,itypj)
c if (icall.eq.0) lprn=.false.
ind=0
do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
+ itypi=itype(i)
+ itypi1=itype(i+1)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
ind=ind+1
- itypj=iabs(itype(j))
+ itypj=itype(j)
c dscj_inv=dsc_inv(itypj)
dscj_inv=vbld_inv(j+nres)
c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
c if (icall.eq.0) lprn=.true.
ind=0
do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
+ itypi=itype(i)
+ itypi1=itype(i+1)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
ind=ind+1
- itypj=iabs(itype(j))
+ itypj=itype(j)
c dscj_inv=dsc_inv(itypj)
dscj_inv=vbld_inv(j+nres)
sig0ij=sigma(itypi,itypj)
cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
evdw=0.0D0
do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
+ itypi=itype(i)
+ itypi1=itype(i+1)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
cd & 'iend=',iend(i,iint)
do j=istart(i,iint),iend(i,iint)
- itypj=iabs(itype(j))
+ itypj=itype(j)
xj=c(1,nres+j)-xi
yj=c(2,nres+j)-yi
zj=c(3,nres+j)-zi
do iint=1,nscp_gr(i)
do j=iscpstart(i,iint),iscpend(i,iint)
- itypj=iabs(itype(j))
+ itypj=itype(j)
C Uncomment following three lines for SC-p interactions
c xj=c(1,nres+j)-xi
c yj=c(2,nres+j)-yi
do iint=1,nscp_gr(i)
do j=iscpstart(i,iint),iscpend(i,iint)
- itypj=iabs(itype(j))
+ itypj=itype(j)
C Uncomment following three lines for SC-p interactions
c xj=c(1,nres+j)-xi
c yj=c(2,nres+j)-yi
c & dhpb(i),dhpb1(i),forcon(i)
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
- if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. iabs(itype(jjj
- &)).eq.1) then
+ if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
cd write (iout,*) "eij",eij
include 'COMMON.VAR'
include 'COMMON.IOUNITS'
double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
- itypi=iabs(itype(i))
+ itypi=itype(i)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
dzi=dc_norm(3,nres+i)
c dsci_inv=dsc_inv(itypi)
dsci_inv=vbld_inv(nres+i)
- itypj=iabs(itype(j))
+ itypj=itype(j)
c dscj_inv=dsc_inv(itypj)
dscj_inv=vbld_inv(nres+j)
xj=c(1,nres+j)-xi
c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
c
do i=ibond_start,ibond_end
- iti=iabs(itype(i))
+ iti=itype(i)
if (iti.ne.10) then
nbi=nbondterm(iti)
if (nbi.eq.1) then
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)
- it=iabs(itype(i-1))
+ it=itype(i-1)
if (i.gt.3) then
#ifdef OSF
phii=phi(i)
dephii=0.0d0
dephii1=0.0d0
theti2=0.5d0*theta(i)
- ityp2=ithetyp(iabs(itype(i-1)))
+ ityp2=ithetyp(itype(i-1))
do k=1,nntheterm
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
#else
phii=phi(i)
#endif
- ityp1=ithetyp(iabs(itype(i-2)))
+ ityp1=ithetyp(itype(i-2))
do k=1,nsingle
cosph1(k)=dcos(k*phii)
sinph1(k)=dsin(k*phii)
#else
phii1=phi(i+1)
#endif
- ityp3=ithetyp(iabs(itype(i)))
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=dcos(k*phii1)
sinph2(k)=dsin(k*phii1)
do i=loc_start,loc_end
it=itype(i)
if (it.eq.10) goto 1
- nlobit=nlob(iabs(it))
+ nlobit=nlob(it)
c print *,'i=',i,' it=',it,' nlobit=',nlobit
c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
theti=theta(i+1)-pipol
do j=1,nlobit
#ifdef OSF
- adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin
+ adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
if(adexp.ne.adexp) adexp=1.0
expfac=dexp(adexp)
#else
- expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
+ expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
#endif
cd print *,'j=',j,' expfac=',expfac
escloc_i=escloc_i+expfac
dersc12=0.0d0
do j=1,nlobit
- expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
+ expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
escloc_i=escloc_i+expfac
do k=1,2
dersc(k)=dersc(k)+Ax(k,j)*expfac
do j = 1,3
xx = xx + x_prime(j)*dc_norm(j,i+nres)
yy = yy + y_prime(j)*dc_norm(j,i+nres)
- zz = zz + z_prime(j)*dc_norm(j,i+nres)
+ zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres)
enddo
xxtab(i)=xx
C Compute the energy of the ith side cbain
C
c write (2,*) "xx",xx," yy",yy," zz",zz
- it=itype(i)
+ it=iabs(itype(i))
do j = 1,65
x(j) = sc_parmin(j,it)
enddo
Cc diagnostics - remove later
xx1 = dcos(alph(2))
yy1 = dsin(alph(2))*dcos(omeg(2))
- zz1 = -dsin(alph(2))*dsin(omeg(2))
+ zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
write(2,'(3f8.1,3f9.3,1x,3f9.3)')
& alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
& xx1,yy1,zz1
esccor=0.0D0
do i=itau_start,itau_end
esccor_ii=0.0D0
+ if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
phii=phi(i)
c 3 = SC...Ca...Ca...SCi
gloci=0.0D0
if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
- & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
- & (itype(i-1).eq.21)))
+ & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-1).eq.ntyp1)))
& .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
- & .or.(itype(i-2).eq.21)))
+ & .or.(itype(i-2).eq.ntyp1)))
& .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
- & (itype(i-1).eq.21)))) cycle
- if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
- if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+ & (itype(i-1).eq.ntyp1)))) cycle
+ if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+ if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
& cycle
do j=1,nterm_sccor(isccori,isccori1)
v1ij=v1sccor(j,intertyp,isccori,isccori1)