maxsi=100
cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart
if (nstart.lt.5) then
- it1=itype(2)
- phi(4)=gen_phi(4,itype(2),itype(3))
+ it1=iabs(itype(2))
+ phi(4)=gen_phi(4,iabs(itype(2)),iabs(itype(3)))
c write(iout,*)'phi(4)=',rad2deg*phi(4)
- if (nstart.lt.3) theta(3)=gen_theta(itype(2),pi,phi(4))
+ if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2)),pi,phi(4))
c write(iout,*)'theta(3)=',rad2deg*theta(3)
if (it1.ne.10) then
nsi=0
endif
return1
endif
- it1=itype(i-1)
- it2=itype(i-2)
- it=itype(i)
+ it1=iabs(itype(i-1))
+ it2=iabs(itype(i-2))
+ it=iabs(itype(i))
c print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
c & ' nit=',nit,' niter=',niter,' maxgen=',maxgen
phi(i+1)=gen_phi(i+1,it1,it)
include 'COMMON.FFIELD'
data redfac /0.5D0/
overlap=.false.
- iti=itype(i)
+ iti=iabs(itype(i))
if (iti.gt.ntyp) return
C Check for SC-SC overlaps.
cd print *,'nnt=',nnt,' nct=',nct
do j=nnt,i-1
- itj=itype(j)
+ itj=iabs(itype(j))
if (j.lt.i-1 .or. ipot.ne.4) then
rcomp=sigmaii(iti,itj)
else
c(j,maxres2+1)=0.5D0*(c(j,i)+c(j,i+1))
enddo
do j=nnt,i-2
- itj=itype(j)
+ itj=iabs(itype(j))
cd print *,'overlap, p-Sc: i=',i,' j=',j,
cd & ' dist=',dist(nres+j,maxres2+1)
if (dist(nres+j,maxres2+1).lt.4.0D0*redfac) then
endif
thet_pred_mean=a0thet(it)
do k=1,2
- thet_pred_mean=thet_pred_mean+athet(k,it)*y(k)+bthet(k,it)*z(k)
+ thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k)
+ & +bthet(k,it,1,1)*z(k)
enddo
sig=polthet(3,it)
do j=2,0,-1
do ires=1,ioverlap_last
i=ioverlap(ires)
- iti=itype(i)
+ iti=iabs(itype(i))
if (iti.ne.10) then
nsi=0
fail=.true.
c print *,'>>overlap_sc nnt=',nnt,' nct=',nct
ind=0
do i=iatsc_s,iatsc_e
- itypi=itype(i)
- itypi1=itype(i+1)
+ itypi=iabs(itype(i))
+ itypi1=iabs(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))
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)