introduction of different ftors for each site

[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 f538a00..1cda5ea 100644 (file)
--- 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
@@ -680,6 +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,"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.
@@ -700,7 +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
@@ -722,9 +734,11 @@ C 12/1/95 Added weight for the multi-body term WCORR
   33    write (iout,'(a)') 'Error opening PDB file.'
         stop
   34    continue
-c        print *,'Begin reading pdb data'
+c        write (iout,*) 'Begin reading pdb data'
+c        call flush(iout)
         call readpdb
-c        print *,'Finished reading pdb data'
+c        write (iout,*) 'Finished reading pdb data'
+c        call flush(iout)
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3,a,i3)')'nsup=',nsup,
      &   ' nstart_sup=',nstart_sup
@@ -814,21 +828,23 @@ C 8/13/98 Set limits to generating the dihedral angles
       enddo
       read (inp,*) ndih_constr
       if (ndih_constr.gt.0) then
-        read (inp,*) ftors
-        read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+C        read (inp,*) ftors
+        read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i),
+     &  i=1,ndih_constr)
         if(me.eq.king.or..not.out1file)then
          write (iout,*) 
      &   'There are',ndih_constr,' constraints on phi angles.'
          do i=1,ndih_constr
-          write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+          write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i),
+     &    ftors(i)
          enddo
         endif
         do i=1,ndih_constr
           phi0(i)=deg2rad*phi0(i)
           drange(i)=deg2rad*drange(i)
         enddo
-        if(me.eq.king.or..not.out1file)
-     &   write (iout,*) 'FTORS',ftors
+C        if(me.eq.king.or..not.out1file)
+C     &   write (iout,*) 'FTORS',ftors
         do i=1,ndih_constr
           ii = idih_constr(i)
           phibound(1,ii) = phi0(i)-drange(i)
@@ -921,7 +937,9 @@ 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
@@ -941,7 +959,7 @@ 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
@@ -1124,6 +1142,7 @@ 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--------------------------------------------------------------------------
@@ -2247,7 +2266,8 @@ 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)
@@ -2341,11 +2361,30 @@ c            write (iout,*) "j",j," k",k
         enddo
         endif
       enddo 
+      print *,ndist_
       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
+C        print *,"in 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 ",
@@ -2354,7 +2393,7 @@ 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