X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=inline;f=source%2Fcluster%2Fwham%2Fsrc-M%2Freadrtns.F;h=aa85ca122d970df64c0d8ef3f4a559c342789e55;hb=3a74889c3f6514588d40ec326a78f33b3663f5be;hp=06777ec96681579c450704d1d1303b25b341cea2;hpb=c9dddd7cdc2cbf55f6fa8df9404eea7ecfe59605;p=unres.git

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index 06777ec..aa85ca1 100644
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -39,6 +39,8 @@ C
       call readi(controlcard,'CONSTR_DIST',constr_dist,0)
       write (iout,*) "with_dihed_constr ",with_dihed_constr,
      & " CONSTR_DIST",constr_dist
+      with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
+      write (iout,*) "with_theta_constr ",with_theta_constr
       call flush(iout)
       min_var=(index(controlcard,'MINVAR').gt.0)
       plot_tree=(index(controlcard,'PLOT_TREE').gt.0)
@@ -289,14 +291,16 @@ C this fragment reads diheadral constrains
 
       read (inp,*) ndih_constr
       if (ndih_constr.gt.0) then
-        read (inp,*) ftors
-        write (iout,*) 'FTORS',ftors
+C        read (inp,*) ftors
+C        write (iout,*) 'FTORS',ftors
 C ftors is the force constant for torsional quartic constrains
-        read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+        read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i),
+     &                i=1,ndih_constr)
         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
         do i=1,ndih_constr
           phi0(i)=deg2rad*phi0(i)
@@ -304,6 +308,44 @@ C ftors is the force constant for torsional quartic constrains
         enddo
       endif ! endif ndif_constr.gt.0
       endif ! with_dihed_constr
+      if (with_theta_constr) then
+C with_theta_constr is keyword allowing for occurance of theta constrains
+      read (inp,*) ntheta_constr
+C ntheta_constr is the number of theta constrains
+      if (ntheta_constr.gt.0) then
+C        read (inp,*) ftors
+        read (inp,*) (itheta_constr(i),theta_constr0(i),
+     &  theta_drange(i),for_thet_constr(i),
+     &  i=1,ntheta_constr)
+C the above code reads from 1 to ntheta_constr 
+C itheta_constr(i) residue i for which is theta_constr
+C theta_constr0 the global minimum value
+C theta_drange is range for which there is no energy penalty
+C for_thet_constr is the force constant for quartic energy penalty
+C E=k*x**4 
+C        if(me.eq.king.or..not.out1file)then
+         write (iout,*)
+     &   'There are',ntheta_constr,' constraints on phi angles.'
+         do i=1,ntheta_constr
+          write (iout,'(i5,3f8.3)') itheta_constr(i),theta_constr0(i),
+     &    theta_drange(i),
+     &    for_thet_constr(i)
+         enddo
+C        endif
+        do i=1,ntheta_constr
+          theta_constr0(i)=deg2rad*theta_constr0(i)
+          theta_drange(i)=deg2rad*theta_drange(i)
+        enddo
+C        if(me.eq.king.or..not.out1file)
+C     &   write (iout,*) 'FTORS',ftors
+C        do i=1,ntheta_constr
+C          ii = itheta_constr(i)
+C          thetabound(1,ii) = phi0(i)-drange(i)
+C          thetabound(2,ii) = phi0(i)+drange(i)
+C        enddo
+      endif ! ntheta_constr.gt.0
+      endif! with_theta_constr
+
       nnt=1
       nct=nres
       print *,'NNT=',NNT,' NCT=',NCT