Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_CSA / readrtns_csa.F

diff --git a/source/unres/src_CSA/readrtns_csa.F b/source/unres/src_CSA/readrtns_csa.F
index c67d045..17b2165 100644 (file)
--- a/source/unres/src_CSA/readrtns_csa.F
+++ b/source/unres/src_CSA/readrtns_csa.F
@@ -138,7 +138,7 @@ C Set up the time limit (caution! The time must be input in minutes!)
       call readi(controlcard,'MAXGEN',maxgen,10000)
       call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
       call readi(controlcard,"KDIAG",kdiag,0)
-      call readi(controlcard,"RESCALE_MODE",rescale_mode,1)
+      call readi(controlcard,"RESCALE_MODE",rescale_mode,0)
       if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
      & write (iout,*) "RESCALE_MODE",rescale_mode
       split_ene=index(controlcard,'SPLIT_ENE').gt.0
@@ -287,10 +287,10 @@ C Read weights of the subsequent energy terms.
        call reada(weightcard,'WANG',wang,1.0D0)
        call reada(weightcard,'WSCLOC',wscloc,1.0D0)
 C     Juyong
-       call reada(weightcard,'WDFAD',wdfa_dist,1.0d0)
-       call reada(weightcard,'WDFAT',wdfa_tor,1.0d0)
-       call reada(weightcard,'WDFAN',wdfa_nei,1.0d0)
-       call reada(weightcard,'WDFAB',wdfa_beta,1.0d0)
+       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)
@@ -380,7 +380,7 @@ C
         bad(i,1)=scalscp*bad(i,1)
         bad(i,2)=scalscp*bad(i,2)
       enddo
-      call rescale_weights(t_bath)
+c      call rescale_weights(t_bath)
       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,
@@ -577,10 +577,13 @@ C     Juyong:READ read_info
 C     READ fragment information!!
 C     both routines should be in dfa.F file!!
 
-      call init_dfa_vars
-      print*, 'init_dfa_vars finished!'
-      call read_dfa_info
-      print*, 'read_dfa_info finished!'
+      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
 
@@ -1131,6 +1134,9 @@ c!bankt
       call readi(mcmcard,'NCONF_IN',nconf_in,0)
       call reada(mcmcard,'RDIH_BIAS',rdih_bias,0.5d0)
       write (iout,*) "NCONF_IN",nconf_in
+      tm_score=(index(mcmcard,'TMSCORE').gt.0)
+      if (tm_score) write (iout,*) "Using TM_Score instead of DIFF",
+     &      " for torsional angles" 
       return
       end
 
@@ -1148,6 +1154,9 @@ c!bankt
       call readi(minimcard,'MINFUN',minfun,maxmin)
       call reada(minimcard,'TOLF',tolf,1.0D-2)
       call reada(minimcard,'RTOLF',rtolf,1.0D-4)
+      print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
+      print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
+      print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
       write (iout,'(/80(1h*)/20x,a/80(1h*))') 
      &         'Options in energy minimization:'
       write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')