multichain cleaning output

[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 1d75b9a..93ed3a4 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -150,6 +150,7 @@ C Set up the time limit (caution! The time must be input in minutes!)
         modecalc=1
         refstr=.true.
       endif
+      call reada(controlcard,"CHECKGRAD_INC",checkgrad_inc,1.0d-4)
       if (index(controlcard,'CHECKGRAD').gt.0) then
         modecalc=5
         if (index(controlcard,'CART').gt.0) then
@@ -2681,8 +2682,14 @@ c            write (iout,*) "j",j," k",k
         endif
       enddo 
       do i=1,ndist_
+       if (constr_dist.eq.11) then
+        read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+     &     ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
+        fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
+       else
         read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
      &     ibecarb(i),forcon(nhpb+1)
+       endif
         if (forcon(nhpb+1).gt.0.0d0) then
           nhpb=nhpb+1
           if (ibecarb(i).gt.0) then
@@ -2697,8 +2704,14 @@ c            write (iout,*) "j",j," k",k
       if (.not.out1file .or. me.eq.king) then
 #endif
       do i=1,nhpb
+         if (constr_dist.eq.11) then
+          write (iout,'(a,3i5,2f8.2,i2,2f10.1)') "+dist.constr11 ",
+     &     i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i),
+     &     fordepth(i)
+         else 
           write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
      &     i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
+         endif
       enddo
       call flush(iout)
 #ifdef MPI