X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=d784218478fdffaed78666fec4593394f41d71cb;hb=664d495e70d14eed4e97f7b8efd2e107dee2fd4e;hp=47850c2e392e350aa5985702faf08331f9723054;hpb=77276d5043cefaf512451c3ad9f669ed22b90d04;p=unres.git

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 47850c2..d784218 100644
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -749,6 +749,12 @@ C 12/1/95 Added weight for the multi-body term WCORR
        call reada(weightcard,'WTORD',wtor_d,1.0D0)
        call reada(weightcard,'WANG',wang,1.0D0)
        call reada(weightcard,'WSCLOC',wscloc,1.0D0)
+C     Bartek
+       call reada(weightcard,'WDFAD',wdfa_dist,0.0d0)
+       call reada(weightcard,'WDFAT',wdfa_tor,0.0d0)
+       call reada(weightcard,'WDFAN',wdfa_nei,0.0d0)
+       call reada(weightcard,'WDFAB',wdfa_beta,0.0d0)
+C       
        call reada(weightcard,'SCAL14',scal14,0.4D0)
        call reada(weightcard,'SCALSCP',scalscp,1.0d0)
        call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
@@ -778,11 +784,18 @@ C 12/1/95 Added weight for the multi-body term WCORR
        weights(18)=scal14
        weights(21)=wsccor
       endif
+C     Bartek
+       weights(24)=wdfa_dist
+       weights(25)=wdfa_tor
+       weights(26)=wdfa_nei
+       weights(27)=wdfa_beta
 
       if(me.eq.king.or..not.out1file)
      & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
      &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
-     &  wturn4,wturn6
+     &  wturn4,wturn6,
+     &  wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta
+
    10 format (/'Energy-term weights (unscaled):'//
      & 'WSCC=   ',f10.6,' (SC-SC)'/
      & 'WSCP=   ',f10.6,' (SC-p)'/
@@ -801,7 +814,12 @@ C 12/1/95 Added weight for the multi-body term WCORR
      & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
      & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
      & 'WTURN4= ',f10.6,' (turns, 4th order)'/
-     & 'WTURN6= ',f10.6,' (turns, 6th order)')
+     & 'WTURN6= ',f10.6,' (turns, 6th order)'/
+     & 'WDFA_D= ',f10.6,' (DFA, distance)'   /
+     & 'WDFA_T= ',f10.6,' (DFA, torsional)'   /
+     & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)'   /
+     & 'WDFA_B= ',f10.6,' (DFA, beta formation)')
+
       if(me.eq.king.or..not.out1file)then
        if (wcorr4.gt.0.0d0) then
         write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
@@ -829,7 +847,9 @@ C 12/1/95 Added weight for the multi-body term WCORR
       if(me.eq.king.or..not.out1file)
      & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
      &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
-     &  wturn4,wturn6
+     &  wturn4,wturn6,
+     &  wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta
+
    22 format (/'Energy-term weights (scaled):'//
      & 'WSCC=   ',f10.6,' (SC-SC)'/
      & 'WSCP=   ',f10.6,' (SC-p)'/
@@ -848,7 +868,12 @@ C 12/1/95 Added weight for the multi-body term WCORR
      & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/
      & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
      & 'WTURN4= ',f10.6,' (turns, 4th order)'/
-     & 'WTURN6= ',f10.6,' (turns, 6th order)')
+     & 'WTURN6= ',f10.6,' (turns, 6th order)'/
+     & 'WDFA_D= ',f10.6,' (DFA, distance)'   /
+     & 'WDFA_T= ',f10.6,' (DFA, torsional)'   /
+     & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)'   /
+     & 'WDFA_B= ',f10.6,' (DFA, beta formation)')
+
       if(me.eq.king.or..not.out1file)
      & write (iout,*) "Reference temperature for weights calculation:",
      &  temp0
@@ -1007,6 +1032,24 @@ C 8/13/98 Set limits to generating the dihedral angles
 cd      print *,'NNT=',NNT,' NCT=',NCT
       if (itype(1).eq.21) nnt=2
       if (itype(nres).eq.21) nct=nct-1
+
+C     Juyong:READ init_vars
+C     Initialize variables!
+C     Juyong:READ read_info
+C     READ fragment information!!
+C     both routines should be in dfa.F file!!
+
+      if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
+     &            wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+       call init_dfa_vars
+       print*, 'init_dfa_vars finished!'
+       call read_dfa_info
+       print*, 'read_dfa_info finished!'
+      endif
+C
+C
+
+
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3)') 'nsup=',nsup