MULTCONF examples

[unres.git] / source / unres / src_MD / unres.F

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index f5fd355..7595fe7 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -613,33 +613,44 @@ c          if (minim) call briefout(it,etot)
          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)
-            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))
 
@@ -648,12 +659,12 @@ c          if (minim) call briefout(it,etot)
         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