#endif
endif
-#define DEBUG
+C#define DEBUG
#ifdef DEBUG
write (iout,*) "Opening file ",intinname(:ilen(intinname))
write (iout,*) "lenrec",lenrec_in
call flush(iout)
#endif
-#undef DEBUG
+C#undef DEBUG
c write (iout,*) "maxconf",maxconf
i=0
do while (.true.)
call xdrfint_(ixdrf, nss, iret)
if (iret.eq.0) goto 101
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j), iret)
+ call xdrfint(ixdrf, jdssb(j), iret)
+ idssb(j)=idssb(j)-nres
+ jdssb(j)=jdssb(j)-nres
+ else
call xdrfint_(ixdrf, ihpb(j), iret)
if (iret.eq.0) goto 101
call xdrfint_(ixdrf, jhpb(j), iret)
if (iret.eq.0) goto 101
+ endif
enddo
call xdrffloat_(ixdrf,reini,iret)
if (iret.eq.0) goto 101
call flush(iout)
if (iret.eq.0) goto 101
do k=1,nss
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(k), iret)
+ call xdrfint(ixdrf, jdssb(k), iret)
+ else
call xdrfint(ixdrf, ihpb(k), iret)
if (iret.eq.0) goto 101
call xdrfint(ixdrf, jhpb(k), iret)
if (iret.eq.0) goto 101
+ endif
enddo
call xdrffloat(ixdrf,reini,iret)
if (iret.eq.0) goto 101
enddo
enddo
endif
+C#define DEBUG
#ifdef DEBUG
write (iout,'(5hREAD ,i5,3f15.4,i10)')
& jj+1,energy(jj+1),entfac(jj+1),
write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
call flush(iout)
#endif
+C#undef DEBUG
call add_new_cconf(jjj,jj,jj_old,icount,Next)
enddo
101 continue
chalen=int((nct-nnt+2)/symetr)
call int_from_cart1(.false.)
do j=nnt+1,nct
- if (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0) then
+ if ((vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)
+ & .and.(itype(j).ne.ntyp1)) then
if (j.gt.2) then
if (itel(j).ne.0 .and. itel(j-1).ne.0) then
write (iout,*) "Conformation",jjj,jj+1
enddo
do j=nnt,nct
itj=itype(j)
- if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+ if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0
+ & .and. itype(j).ne.ntyp1) then
write (iout,*) "Conformation",jjj,jj+1
write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)
write (iout,*) "The Cartesian geometry is:"
integer i,j,ij,ii,iii
integer len
character*16 form,acc
- character*32 nam
+ character*80 nam
c
c Read conformations off a DA scratchfile.
c
+C#define DEBUG
#ifdef DEBUG
write (iout,*) "DAREAD_COORDS"
write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
write (iout,*) "Reading binary file, record",iii," ii",ii
call flush(iout)
#endif
+ if (dyn_ss) then
+ read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+ & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
+ & entfac(ii),rmstb(ii)
+ else
read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
& ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
& nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
& entfac(ii),rmstb(ii)
+ endif
#ifdef DEBUG
write (iout,*) ii,iii,ij,entfac(ii)
write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
& jhpb_all(i,ij),i=1,nss)
call flush(iout)
#endif
+C#undef DEBUG
enddo
+ write (iout,*) "just before leave"
+ call flush(iout)
return
end
c------------------------------------------------------------------------------
write (iout,*) "Writing binary file, record",iii," ii",ii
call flush(iout)
#endif
+ if (dyn_ss) then
+ write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+ & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij))
+ & entfac(ii),rmstb(ii)
+ else
write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
& ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
& nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
& entfac(ii),rmstb(ii)
+ endif
#ifdef DEBUG
write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,