X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Freadrtns.F;h=82ef66181da236abe16584248e02146b399dbe91;hb=7675ab8ec26554f2fd3f2e7e427b177254872a45;hp=4ccad2c4eced9e08b065c606685362f954f01bab;hpb=5715f3ab561c4e22a93fde95d27ad660f46a97b3;p=unres.git

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index 4ccad2c..82ef661 100644
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -30,6 +30,7 @@ C
       refstr=(index(controlcard,'REFSTR').gt.0)
       write (iout,*) "REFSTR",refstr
       pdbref=(index(controlcard,'PDBREF').gt.0)
+      dyn_ss=(index(controlcard,'DYN_SS').gt.0)
       iscode=index(controlcard,'ONE_LETTER')
       tree=(index(controlcard,'MAKE_TREE').gt.0)
       min_var=(index(controlcard,'MINVAR').gt.0)
@@ -125,9 +126,44 @@ C Read weights of the subsequent energy terms.
       call reada(weightcard,'SCALSCP',scalscp,1.0d0)
       call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
       call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
+      call reada(weightcard,'WSCCOR',wsccor,1.0D0)
+      call reada(weightcard,"D0CM",d0cm,3.78d0)
+      call reada(weightcard,"AKCM",akcm,15.1d0)
+      call reada(weightcard,"AKTH",akth,11.0d0)
+      call reada(weightcard,"AKCT",akct,12.0d0)
+      call reada(weightcard,"V1SS",v1ss,-1.08d0)
+      call reada(weightcard,"V2SS",v2ss,7.61d0)
+      call reada(weightcard,"V3SS",v3ss,13.7d0)
+      call reada(weightcard,"EBR",ebr,-5.50D0)
       if (index(weightcard,'SOFT').gt.0) ipot=6
 C 12/1/95 Added weight for the multi-body term WCORR
       call reada(weightcard,'WCORRH',wcorr,1.0D0)
+      do i=1,maxres-1
+        do j=i+1,maxres
+          dyn_ssbond_ij(i,j)=1.0d300
+        enddo
+      enddo
+      call reada(weightcard,"HT",Ht,0.0D0)
+      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
+      else
+        ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+      endif
+      write (iout,'(/a)') "Disulfide bridge parameters:"
+      write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+        write (iout,'(a,f10.2)') 'S-S depth: ',ss_depth
+      write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+      write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+      write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+     & ' v3ss:',v3ss
+      write (iout,'(2(a,f10.2))') 'ht:',ht,' eps:', eps(1,1)
       if (wcorr4.gt.0.0d0) wcorr=wcorr4
       weights(1)=wsc
       weights(2)=wscp
@@ -149,7 +185,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
       weights(18)=scal14
       write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
      &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3,
-     &  wturn4,wturn6
+     &  wturn4,wturn6,wsccor
    10 format (/'Energy-term weights (unscaled):'//
      & 'WSCC=   ',f10.6,' (SC-SC)'/
      & 'WSCP=   ',f10.6,' (SC-p)'/
@@ -167,7 +203,8 @@ C 12/1/95 Added weight for the multi-body term WCORR
      & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
      & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
      & 'WTURN4= ',f10.6,' (turns, 4th order)'/
-     & 'WTURN6= ',f10.6,' (turns, 6th order)')
+     & 'WTURN6= ',f10.6,' (turns, 6th order)'/
+     & 'WSCCOR= ',f10.6,' (SC-backbone torsinal correalations)')
       if (wcorr4.gt.0.0d0) then
         write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
      &   'between contact pairs of peptide groups'
@@ -429,6 +466,22 @@ c          forcon(i)=fbr
         enddo
       endif
       endif
+      if (ns.gt.0.and.dyn_ss) then
+          do i=nss+1,nhpb
+            ihpb(i-nss)=ihpb(i)
+            jhpb(i-nss)=jhpb(i)
+            forcon(i-nss)=forcon(i)
+            dhpb(i-nss)=dhpb(i)
+          enddo
+          nhpb=nhpb-nss
+          nss=0
+          call hpb_partition
+          do i=1,ns
+            dyn_ss_mask(iss(i))=.true.
+c          write(iout,*) i,iss(i),dyn_ss_mask(iss(i)),"ATU"
+          enddo
+      endif
+      print *, "Leaving brigde read"
       return
       end
 c----------------------------------------------------------------------------