X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;h=f53da123e92fe9e46356125e6e25b953328a05f1;hb=6e5f3f4866eb982f17fb6d5c2bb30bd7bf0585be;hp=6984aeb5a837e74434529de48da582fae5b91acf;hpb=b9025a366733ac0290debbd52ede3527d29c9ed5;p=unres.git

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 6984aeb..f53da12 100644
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -539,7 +539,7 @@ C
       integer rescode
       double precision x(maxvar)
       character*256 pdbfile
-      character*320 weightcard
+      character*400 weightcard
       character*80 weightcard_t,ucase
       dimension itype_pdb(maxres)
       common /pizda/ itype_pdb
@@ -680,10 +680,14 @@ C 12/1/95 Added weight for the multi-body term WCORR
       call reada(weightcard,"V2SS",v2ss,7.61d0)
       call reada(weightcard,"V3SS",v3ss,13.7d0)
       call reada(weightcard,"EBR",ebr,-5.50D0)
-      call reada(weightcard,"DTRISS",dtriss,1.0D0)
-      call reada(weightcard,"ATRISS",atriss,0.3D0)
-      call reada(weightcard,"BTRISS",btriss,0.02D0)
-      call reada(weightcard,"CTRISS",ctriss,1.0D0)
+      call reada(weightcard,"ATRISS",atriss,0.301D0)
+      call reada(weightcard,"BTRISS",btriss,0.021D0)
+      call reada(weightcard,"CTRISS",ctriss,1.001D0)
+      call reada(weightcard,"DTRISS",dtriss,1.001D0)
+      write (iout,*) "ATRISS=", atriss
+      write (iout,*) "BTRISS=", btriss
+      write (iout,*) "CTRISS=", ctriss
+      write (iout,*) "DTRISS=", dtriss
       dyn_ss=(index(weightcard,'DYN_SS').gt.0)
       do i=1,maxres
         dyn_ss_mask(i)=.false.
@@ -2348,10 +2352,27 @@ c            write (iout,*) "j",j," k",k
         endif
       enddo 
       do i=1,ndist_
-        read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+        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
-          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
+C        read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+C        if (forcon(nhpb+1).gt.0.0d0) then
+C          nhpb=nhpb+1
+C          dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
 #ifdef MPI
           if (.not.out1file .or. me.eq.king)
      &    write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
@@ -2360,7 +2381,7 @@ c            write (iout,*) "j",j," k",k
           write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
      &     nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
 #endif
-        endif
+
       enddo
       call flush(iout)
       return