X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Freadrtns.F;h=aa85ca122d970df64c0d8ef3f4a559c342789e55;hb=d54f66eef33c4ffbda27ea1ac9da96ef3314056f;hp=8624355d04078e176477e1d0bbb8f2c1c8bfb689;hpb=31c90fb67d7b1da11415fe4cb5559320182d00d8;p=unres.git

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index 8624355..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)
@@ -306,6 +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