intoduction of quartic restrains in multichain, bugfix in single chain

[unres.git] / source / unres / src_MD-M / readrtns_CSA.F

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index f53da12..00e72a0 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -708,7 +708,11 @@ C 12/1/95 Added weight for the multi-body term WCORR
         v2ss=v2ss*wstrain/wsc
         v3ss=v3ss*wstrain/wsc
       else
-        ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+        if (wstrain.ne.0.0) then
+         ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+        else
+          ss_depth=0.0
+        endif
       endif
 
       if(me.eq.king.or..not.out1file) then
@@ -931,7 +935,9 @@ czscore          call geom_to_var(nvar,coord_exp_zs(1,1))
           enddo
           call contact(.true.,ncont_ref,icont_ref,co)
         endif
-c        write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
+        endif
+        print *, "A TU"
+        write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
         call flush(iout)
         if (constr_dist.gt.0) call read_dist_constr
         write (iout,*) "After read_dist_constr nhpb",nhpb
@@ -951,7 +957,7 @@ c        write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
      &     restyp(itype(icont_ref(2,i))),' ',icont_ref(2,i)
         enddo
         endif
-      endif
+C      endif
       if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
      &    .and. modecalc.ne.8 .and. modecalc.ne.9 .and. 
      &    modecalc.ne.10) then
@@ -1134,6 +1140,7 @@ cd    write (iout,'(i4,f10.5)') (i,rad2deg*x(i),i=1,nvar)
      &  write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)') 
      &  'Processor',myrank,': end reading molecular data.'
 #endif
+      print *,"A TU?"
       return
       end
 c--------------------------------------------------------------------------
@@ -2257,7 +2264,8 @@ c-------------------------------------------------------------------------------
       integer ifrag_(2,100),ipair_(2,100)
       double precision wfrag_(100),wpair_(100)
       character*500 controlcard
-c      write (iout,*) "Calling read_dist_constr"
+      print *, "WCHODZE"
+      write (iout,*) "Calling read_dist_constr"
 c      write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
 c      call flush(iout)
       call card_concat(controlcard)
@@ -2351,12 +2359,14 @@ c            write (iout,*) "j",j," k",k
         enddo
         endif
       enddo 
+      print *,ndist_
       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
+C        print *,"in else"
         read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
      &     ibecarb(i),forcon(nhpb+1)
         endif