Lorentzian restraints on distances in wham

[unres.git] / source / wham / src / molread_zs.F

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 5f2a4de..61609f1 100644 (file)
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -375,7 +375,7 @@ c-------------------------------------------------------------------------------
       integer ifrag_(2,100),ipair_(2,100)
       double precision wfrag_(100),wpair_(100)
       character*500 controlcard
-c      write (iout,*) "Calling read_dist_constr"
+      write (iout,*) "Calling read_dist_constr",constr_dist
 c      write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
 c      call flush(iout)
       call card_concat(controlcard,.true.)
@@ -471,8 +471,14 @@ c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
         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
@@ -484,8 +490,14 @@ c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
         endif
       enddo
       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)
       return