maxsi=100
cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart
if (nstart.lt.5) then
- it1=iabs(itype(2))
- phi(4)=gen_phi(4,iabs(itype(2)),abs(itype(3)))
+ it1=itype(2)
+ phi(4)=gen_phi(4,itype(2),itype(3))
c write(iout,*)'phi(4)=',rad2deg*phi(4)
if (nstart.lt.3) theta(3)=gen_theta(itype(2),pi,phi(4))
c write(iout,*)'theta(3)=',rad2deg*theta(3)
endif
return1
endif
- it1=abs(itype(i-1))
- it2=abs(itype(i-2))
- it=abs(itype(i))
+ it1=itype(i-1)
+ it2=itype(i-2)
+ it=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=abs(itype(i))
+ iti=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=abs(itype(j))
+ itj=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=abs(itype(j))
+ itj=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
do ires=1,ioverlap_last
i=ioverlap(ires)
- iti=abs(itype(i))
+ iti=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=abs(itype(i))
- itypi1=abs(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=abs(itype(j))
+ itypj=itype(j)
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)