call xdrfint_(ixdrf, nss, iret)
if (iret.eq.0) goto 101
do j=1,nss
- call xdrfint_(ixdrf, ihpb(j), iret)
- if (iret.eq.0) goto 101
- call xdrfint_(ixdrf, jhpb(j), iret)
- if (iret.eq.0) goto 101
+cc if (dyn_ss) then
+cc call xdrfint_(ixdrf, idssb(j), iret)
+cc if (iret.eq.0) goto 101
+cc call xdrfint_(ixdrf, jdssb(j), iret)
+cc if (iret.eq.0) goto 101
+cc idssb(j)=idssb(j)-nres
+cc jdssb(j)=jdssb(j)-nres
+cc 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
+cc 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
- call xdrfint(ixdrf, ihpb(k), iret)
- if (iret.eq.0) goto 101
- call xdrfint(ixdrf, jhpb(k), iret)
- if (iret.eq.0) goto 101
+cc if (dyn_ss) then
+cc call xdrfint(ixdrf, idssb(k), iret)
+cc if (iret.eq.0) goto 101
+cc call xdrfint(ixdrf, jdssb(k), iret)
+cc if (iret.eq.0) goto 101
+cc idssb(k)=idssb(k)-nres
+cc jdssb(k)=jdssb(k)-nres
+cc write(iout,*) "TUTU", idssb(k),jdssb(k)
+cc 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
+cc endif
enddo
call xdrffloat(ixdrf,reini,iret)
if (iret.eq.0) goto 101
if (iret.eq.0) goto 101
#endif
energy(jj+1)=reini
- entfac(jj+1)=refree
+cc write(iout,*) 'reini=', reini, jj+1
+ entfac(jj+1)=dble(refree)
+cc write(iout,*) 'refree=', refree,jj+1
rmstb(jj+1)=rmsdev
do k=1,nres
do l=1,3
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)
+ & then
write (iout,*) "Conformation",jjj,jj+1
write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)
write (iout,*) "The Cartesian geometry is:"
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)
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,