ICON=1
123 continue
if (from_cart .and. .not. from_bx .and. .not. from_cx) then
- if (efree) then
+ if (lefree) then
read (intin,*,end=13,err=11) energy(icon),totfree(icon),
& rmstb(icon),
& nss_all(icon),(ihpb_all(ii,icon),jhpb_all(i,icon),
else
read(intin,'(a80)',end=13,err=12) lineh
read(lineh(:5),*,err=8) ic
- if (efree) then
+ if (lefree) then
read(lineh(6:),*,err=8) energy(icon)
else
read(lineh(6:),*,err=8) energy(icon)
#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
energy(jj+1)=reini
entfac(jj+1)=refree
rmstb(jj+1)=rmsdev
+#ifdef DEBUG
+ write (iout,*) "jj",jj+1," energy",energy(jj+1),
+ & " entfac",entfac(jj+1)," rmsd",rmstb(jj+1)
+#endif
do k=1,nres
do l=1,3
c(l,k)=csingle(l,k)
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
#endif
endif
#ifdef MPI
-c#ifdef DEBUG
+#ifdef DEBUG
write (iout,*) "jj_old",jj_old," jj",jj
-c#endif
+#endif
call write_and_send_cconf(icount,jj_old,jj,Next)
call MPI_Send(0,1,MPI_INTEGER,Next,570,
& MPI_COMM_WORLD,IERROR)
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:"
& MPI_REAL,Next,580,MPI_COMM_WORLD,IERROR)
#endif
call dawrite_ccoords(jj_old,jj,icbase)
+#ifdef DEBUG
+ write (iout,*) "Processor",me," exit WRITE_AND_SEND_CONF"
+ call flush(iout)
+#endif
return
end
c------------------------------------------------------------------------------
include "COMMON.VAR"
include "COMMON.GEO"
include "COMMON.CLUSTER"
- integer i,j,k,icount,jj_old,jj,Previous,Next
+ integer i,j,k,l,icount,jj_old,jj,Previous,Next
icount=1
#ifdef DEBUG
write (iout,*) "Processor",me," entered RECEIVE_AND_PASS_CONF"
#ifdef DEBUG
write (iout,*) "Processor",me," received",icount," conformations"
do i=1,icount
- write (iout,'(8f10.4)') (allcart(l,k,i),l=1,3,k=1,nres)
- write (iout,'(8f10.4)')((allcart(l,k,i+nres),l=1,3,k=nnt,nct)
+ write (iout,'(8f10.4)') ((allcart(l,k,i),l=1,3),k=1,nres)
+ write (iout,'(8f10.4)')((allcart(l,k,i+nres),l=1,3),k=nnt,nct)
write (iout,'(e15.5,16i5)') entfac(i)
enddo
#endif
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
+c 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,
projects / unres.git / blobdiff