adding some param and control

[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 d0c10c7..fa4c75a 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -147,6 +147,8 @@ C constrains on theta angles WITH_THETA_CONSTR is the keyword
       print *,'AFMlog',AFMlog,selfguide,"KUPA"
       call readi(controlcard,'TUBEMOD',tubelog,0)
       write (iout,*) TUBElog,"TUBEMODE"
+      call readi(controlcard,'GENCONSTR',genconstr,0)
+C      write (iout,*) TUBElog,"TUBEMODE"
       call readi(controlcard,'IPRINT',iprint,0)
 C SHIELD keyword sets if the shielding effect of side-chains is used
 C 0 denots no shielding is used all peptide are equally despite the 
@@ -789,12 +791,12 @@ C 12/1/95 Added weight for the multi-body term WCORR
       if (dyn_ss) then
         ss_depth=ebr/wsc-0.25*eps(1,1)
         Ht=Ht/wsc-0.25*eps(1,1)
-        akcm=akcm*wstrain/wsc
-        akth=akth*wstrain/wsc
-        akct=akct*wstrain/wsc
-        v1ss=v1ss*wstrain/wsc
-        v2ss=v2ss*wstrain/wsc
-        v3ss=v3ss*wstrain/wsc
+        akcm=akcm/wsc
+        akth=akth/wsc
+        akct=akct/wsc
+        v1ss=v1ss/wsc
+        v2ss=v2ss/wsc
+        v3ss=v3ss/wsc
       else
         if (wstrain.ne.0.0) then
          ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
@@ -1527,6 +1529,31 @@ cd      print *,'gen_dist_constr: nnt=',nnt,' nct=',nct
 cd      write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
 cd     & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
 cd     & ' nsup',nsup
+      if (constr_dist.eq.11) then
+             do i=nstart_sup,nstart_sup+nsup-1
+              do j=i+2,nstart_sup+nsup-1
+                 distance=dist(i,j)
+                 if (distance.le.15.0) then
+                 nhpb=nhpb+1
+                 ihpb(nhpb)=i+nstart_seq-nstart_sup
+                 jhpb(nhpb)=j+nstart_seq-nstart_sup
+                 forcon(nhpb)=sqrt(0.04*distance)
+                 fordepth(nhpb)=sqrt(40.0/distance)
+                 dhpb(nhpb)=distance-0.1d0
+                 dhpb1(nhpb)=distance+0.1d0
+                
+#ifdef MPI
+          if (.not.out1file .or. me.eq.king)
+     &    write (iout,'(a,3i5,f8.2,f10.2)') "+dist.constr ",
+     &     nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#else
+          write (iout,'(a,3i5,f8.2,f10.2)') "+dist.constr ",
+     &     nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#endif
+            endif
+             enddo
+           enddo
+      else
       do i=nstart_sup,nstart_sup+nsup-1
 cd      write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
 cd     &    ' seq_pdb', restyp(itype_pdb(i))
@@ -1537,7 +1564,8 @@ cd     &    ' seq_pdb', restyp(itype_pdb(i))
           forcon(nhpb)=weidis
           dhpb(nhpb)=dist(i,j)
         enddo
-      enddo 
+      enddo
+      endif 
 cd      write (iout,'(a)') 'Distance constraints:' 
 cd      do i=nss+1,nhpb
 cd        ii=ihpb(i)
@@ -2456,6 +2484,10 @@ c-------------------------------------------------------------------------------
       write (iout,*) "Calling read_dist_constr"
 c      write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
 c      call flush(iout)
+      if ((genconstr.gt.0).and.(constr_dist.eq.11)) then
+      call gen_dist_constr
+      go to 1712
+      endif
       call card_concat(controlcard)
       call readi(controlcard,"NFRAG",nfrag_,0)
       call readi(controlcard,"NPAIR",npair_,0)
@@ -2581,6 +2613,7 @@ C          dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
 #endif
 
       enddo
+ 1712 continue
       call flush(iout)
       return
       end