5/13/2012 by Adam

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

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 6ce9ec3..08d4125 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -44,7 +44,8 @@ C Print restraint information
      &write (iout,'(a,i5,a)') "The following",nhpb-nss,
      & " distance constraints have been imposed"
       do i=nss+1,nhpb
-        write (iout,'(3i6,f10.5)') i-nss,ihpb(i),jhpb(i),forcon(i)
+        write (iout,'(3i6,i2,3f10.5)') i-nss,ihpb(i),jhpb(i),
+     &     ibecarb(i),dhpb(i),dhpb1(i),forcon(i)
       enddo
 #ifdef MPI
       endif
@@ -2475,21 +2476,29 @@ c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
         endif
       enddo 
       do i=1,ndist_
-        read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+        read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+     &     ibecarb(i),forcon(nhpb+1)
         if (forcon(nhpb+1).gt.0.0d0) then
           nhpb=nhpb+1
-          dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+          if (ibecarb(i).gt.0) then
+            ihpb(i)=ihpb(i)+nres
+            jhpb(i)=jhpb(i)+nres
+          endif
+          if (dhpb(nhpb).eq.0.0d0) 
+     &       dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+        endif
+      enddo
 #ifdef MPI
-          if (.not.out1file .or. me.eq.king)
-     &    write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
-     &     nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
-#else
-          write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
-     &     nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+      if (.not.out1file .or. me.eq.king) then
 #endif
-        endif
+      do i=1,nhbp
+          write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
+     &     i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
       enddo
       call flush(iout)
+#ifdef MPI
+      endif
+#endif
       return
       end
 c-------------------------------------------------------------------------------