#endif
c 1/27/05 AL Change stored coordinates to single precision and don't store
c energy components in the binary databases.
- lenrec=12*(nres+nct-nnt+1)+4*(2*nss+2)+16
- lenrec_in=12*(nres+nct-nnt+1)+4*(2*nss+2)+24
+ lenrec=12*(nres+nct-nnt+1)+4*(ns+2)+16
+ lenrec_in=12*(nres+nct-nnt+1)+4*(ns+2)+24
#ifdef DEBUG
write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss", nss
write (iout,*) "lenrec_in",lenrec_in
if (iret.eq.0) goto 101
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
+ if (dyn_ss) then
+ do k=1,nss
+ call xdrfint(ixdrf, idssb(k), iret)
+ call xdrfint(ixdrf, jdssb(k), iret)
+ ihpb(k)=iss(idssb(k)-nres)+nres
+ jhpb(k)=iss(jdssb(k)-nres)+nres
+#ifdef DEBUG
+ write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres,
+ & jdssb(k)-nres,ihpb(k),jhpb(k)
+#endif
+ enddo
+ else
+ 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
+#ifdef DEBUG
+ write (iout,*) "jj",jj+1," stat_ss:",ihpb(k),jhpb(k)
+#endif
+ enddo
+ endif
call xdrffloat_(ixdrf,reini,iret)
if (iret.eq.0) goto 101
call xdrffloat_(ixdrf,refree,iret)
c write (iout,*) "nss",nss
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)
+ if (dyn_ss) then
+ do k=1,nss
+ call xdrfint(ixdrf, idssb(k), iret)
+ call xdrfint(ixdrf, jdssb(k), iret)
+ ihpb(k)=iss(idssb(k)-nres)+nres
+ jhpb(k)=iss(jdssb(k)-nres)+nres
+#ifdef DEBUG
+ write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres,
+ & jdssb(k)-nres,ihpb(k),jhpb(k)
+#endif
+ enddo
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
+ 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
+#ifdef DEBUG
+ write (iout,*) "jj",jj+1," stat_ss:",ihpb(k),jhpb(k)
+#endif
+ enddo
endif
- enddo
call xdrffloat(ixdrf,reini,iret)
if (iret.eq.0) goto 101
call xdrffloat(ixdrf,refree,iret)
include "COMMON.SBRIDGE"
include "COMMON.GEO"
integer i,j,jj,jjj,jj_old,icount,k,kk,l,ii,ib
- & nn,nn1,inan,Next,itj,chalen
+ & nn,nn1,inan,Next,itj
double precision etot,energia(0:max_ene)
jjj=jjj+1
- 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)
if (j.gt.2) then
if (itel(j).ne.0 .and. itel(j-1).ne.0) then
write (iout,*) "Conformation",jjj,jj+1
- write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),itel(j),
- & chalen
+ write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),itel(j)
write (iout,*) "The Cartesian geometry is:"
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
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 if (dyn_ss) then
+c read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+c & ((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
+c & entfac(ii),rmstb(ii)
+c 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
+c 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 if (dyn_ss) then
+c write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+c & ((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
+c & entfac(ii),rmstb(ii)
+c 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
+c 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,
projects / unres.git / blobdiff