X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Freadrtns.F;h=6769fb734ad107e5ef6cb53a3591698d97366b39;hb=ce23246258bf50c33a76d6b2685ff2a3f76f896d;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..6769fb7 100644
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -15,6 +15,7 @@ C
       include 'COMMON.FFIELD'
       include 'COMMON.FREE'
       include 'COMMON.INTERACT'
+      include "COMMON.SPLITELE"
       character*320 controlcard,ucase
 #ifdef MPL
       include 'COMMON.INFO'
@@ -28,6 +29,13 @@ C
       call readi(controlcard,'RESCALE',rescale_mode,2)
       call reada(controlcard,'DISTCHAINMAX',distchainmax,50.0d0)
       write (iout,*) "DISTCHAINMAX",distchainmax
+C Reading the dimensions of box in x,y,z coordinates
+      call reada(controlcard,'BOXX',boxxsize,100.0d0)
+      call reada(controlcard,'BOXY',boxysize,100.0d0)
+      call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+c Cutoff range for interactions
+      call reada(controlcard,"R_CUT",r_cut,15.0d0)
+      call reada(controlcard,"LAMBDA",rlamb,0.3d0)
       call readi(controlcard,'PDBOUT',outpdb,0)
       call readi(controlcard,'MOL2OUT',outmol2,0)
       refstr=(index(controlcard,'REFSTR').gt.0)
@@ -39,6 +47,8 @@ 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)
@@ -108,8 +118,10 @@ C Body
 C
 C Read weights of the subsequent energy terms.
       call card_concat(weightcard)
+      write(iout,*) weightcard
       call reada(weightcard,'WSC',wsc,1.0d0)
       call reada(weightcard,'WLONG',wsc,wsc)
+      write(iout,*) "WLONG=",wsc
       call reada(weightcard,'WSCP',wscp,1.0d0)
       call reada(weightcard,'WELEC',welec,1.0D0)
       call reada(weightcard,'WVDWPP',wvdwpp,welec)
@@ -140,10 +152,12 @@ C Read weights of the subsequent energy terms.
       call reada(weightcard,"V2SS",v2ss,7.61d0)
       call reada(weightcard,"V3SS",v3ss,13.7d0)
       call reada(weightcard,"EBR",ebr,-5.50D0)
+      write (iout,*) "atriss",atriss
       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,*) "after"
       write (iout,*) "ATRISS=", atriss
       write (iout,*) "BTRISS=", btriss
       write (iout,*) "CTRISS=", ctriss
@@ -203,7 +217,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
      &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3,
      &  wturn4,wturn6,wsccor
    10 format (/'Energy-term weights (unscaled):'//
-     & 'WSCC=   ',f10.6,' (SC-SC)'/
+     & 'WSC=    ',f10.6,' (SC-SC)'/
      & 'WSCP=   ',f10.6,' (SC-p)'/
      & 'WELEC=  ',f10.6,' (p-p electr)'/
      & 'WVDWPP= ',f10.6,' (p-p VDW)'/
@@ -289,14 +303,16 @@ 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 +320,44 @@ 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