include 'COMMON.SBRIDGE'
double precision varia(maxvar)
dimension ind(6)
- double precision energy(0:max_ene)
+ double precision energy(0:n_ene)
logical eof
eof=.false.
#ifdef MPI
endif
close (intin)
- open(intin,file=intinname,status='old')
- write (istat,'(a5,20a12)')"# ",
+ if (read_cart) then
+ iconf=0
+#ifdef AIX
+ call xdrfopen_(ixdrf,intinname, "r", iret)
+#else
+ call xdrfopen(ixdrf,intinname, "r", iret)
+#endif
+ else
+ open(intin,file=intinname,status='old')
+ endif
+ write (istat,'(a5,30a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
if (refstr) then
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
- & "ETOT total","RMSD","nat.contact","nnt.contact"
+ & "ETOT total","RMSD","nat.contact","nnt.contact","cont.order"
else
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
endif
if (.not.minim) then
do while (.not. eof)
if (read_cart) then
- read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
- call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
- if (nfgtasks.gt.1)
- & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
- call int_from_cart1(.false.)
+ call read_cx(ixdrf,*1100)
+ iconf=iconf+1
else
read (intin,'(i5)',end=1100,err=1100) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
call chainbuild
endif
- write (iout,'(a,i7)') 'Conformation #',iconf
+ write (iout,'(/a,i7)') 'Conformation #',iconf
call etotal(energy(0))
call briefout(iconf,energy(0))
call enerprint(energy(0))
etot=energy(0)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,20(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
cjlee end
else
- write (istat,'(i5,16(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
enddo
mm=mm+1
if (mm.lt.nodes) then
if (read_cart) then
- read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
- call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
- if (nfgtasks.gt.1)
- & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
- call int_from_cart1(.false.)
+ call read_cx(ixdrf,*11)
+ iconf=iconf+1
+ call geom_to_var(nvar,varia)
else
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
call chainbuild
endif
- write (iout,'(a,i7)') 'Conformation #',iconf
+
n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
imm=imm+1
ind(1)=1
ind(2)=n
iconf=ind(2)
write (iout,*)
write (iout,*)
- write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
etot=energy(0)
call enerprint(energy(0))
c if (minim) call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,19(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
- write (istat,'(i5,15(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
imm=imm-1
if (read_cart) then
- read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
- call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
- if (nfgtasks.gt.1)
- & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
- call int_from_cart1(.false.)
+ call read_cx(ixdrf,*11)
+ iconf=iconf+1
+ call geom_to_var(nvar,varia)
else
- read (intin,'(i5)',end=1101,err=1101) iconf
+ read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
call chainbuild
endif
n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
imm=imm+1
ind(1)=1
ind(2)=n
iconf=ind(2)
write (iout,*)
write (iout,*)
- write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
etot=energy(0)
call enerprint(energy(0))
call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,19(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
- write (istat,'(i5,15(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
nmin=nmin+1
call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
* ierr)
enddo
+c -----------------------------------------------------------
+c serial version
#else
close (intin)
- open(intin,file=intinname,status='old')
- write (istat,'(a5,20a12)')"# ",
+ if (read_cart) then
+ iconf=0
+#ifdef AIX
+ call xdrfopen_(ixdrf,intinname, "r", iret)
+#else
+ call xdrfopen(ixdrf,intinname, "r", iret)
+#endif
+ else
+ open(intin,file=intinname,status='old')
+ endif
+ write (istat,'(a5,30a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
write (istat,'("# ",20(1pe12.4))')
& (weights(print_order(i)),i=1,nprint_ene)
if (refstr) then
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
& "ETOT total","RMSD","nat.contact","nnt.contact"
else
- write (istat,'(a5,14a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
endif
do while (.not. eof)
if (read_cart) then
- read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
- call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
- if (nfgtasks.gt.1)
- & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
- call int_from_cart1(.false.)
+ call read_cx(ixdrf,*1100)
+ iconf=iconf+1
+ call geom_to_var(nvar,varia)
else
read (intin,'(i5)',end=1100,err=1100) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
call chainbuild
endif
- write (iout,'(a,i7)') 'Conformation #',iconf
+ write (iout,'(/a,i7)') 'Conformation #',iconf
if (minim) call minimize(etot,varia,iretcode,nfun)
call etotal(energy(0))
if (minim) call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,18(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),
& etot,rms,frac,frac_nn,co
cjlee end
else
- write (istat,'(i5,14(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
enddo