X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=d2ab7c315225f06db509c238e466d81828c5f204;hb=5d59d22a6ccf3230f2cd97c0cf3e4e39c93dce5d;hp=7050daba80ec0d3782924d38d3c8ef2588303cc2;hpb=2613142be7b5226fb002eaceb389e3f26766aa65;p=unres.git

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 7050dab..d2ab7c3 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
@@ -930,8 +955,8 @@ C Assign initial virtual bond lengths
           vbld_inv(i)=vblinv
         enddo
         do i=2,nres-1
-          vbld(i+nres)=dsc(iabs(itype(i)))
-          vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
+          vbld(i+nres)=dsc(itype(i))
+          vbld_inv(i+nres)=dsc_inv(itype(i))
 c          write (iout,*) "i",i," itype",itype(i),
 c     &      " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
         enddo
@@ -940,15 +965,15 @@ c      print *,nres
 c      print '(20i4)',(itype(i),i=1,nres)
       do i=1,nres
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (iabs(itype(i+1)).ne.20) then
+        else if (itype(i+1).ne.20) then
 #else
-        else if (iabs(itype(i)).ne.20) then
+        else if (itype(i).ne.20) then
 #endif
 	  itel(i)=1
         else
@@ -1005,8 +1030,26 @@ C 8/13/98 Set limits to generating the dihedral angles
 #endif
       nct=nres
 cd      print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) 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
@@ -1151,7 +1194,6 @@ C initial geometry.
          enddo
          do i=2,nres-1
           omeg(i)=-120d0*deg2rad
-          if (itype(i).le.0) omeg(i)=-omeg(i)
          enddo
         else
           if(me.eq.king.or..not.out1file)