X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA%2Freadrtns_csa.F;h=4031bcc4543aa877d7f0c83f9e36f112b80bcc9b;hb=c9b1860a53fbd6d95cdb6301b45aa4a114187196;hp=a00df40a0fa75d7a4ee8a32d1779e70247566e91;hpb=b857abb01fa60639bf244ffdd5082987dae11529;p=unres.git

diff --git a/source/unres/src_CSA/readrtns_csa.F b/source/unres/src_CSA/readrtns_csa.F
index a00df40..4031bcc 100644
--- a/source/unres/src_CSA/readrtns_csa.F
+++ b/source/unres/src_CSA/readrtns_csa.F
@@ -73,7 +73,7 @@ c      include 'COMMON.THREAD'
       include 'COMMON.MCM'
 c      include 'COMMON.MAP'
       include 'COMMON.HEADER'
-c      include 'COMMON.CSA'
+      include 'COMMON.CSA'
       include 'COMMON.CHAIN'
 c      include 'COMMON.MUCA'
 c      include 'COMMON.MD'
@@ -83,6 +83,7 @@ c      include 'COMMON.MD'
       character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
       character*80 ucase
       character*320 controlcard
+      external random_init
 
       nglob_csa=0
       eglob_csa=1d99
@@ -138,7 +139,7 @@ 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 +288,10 @@ 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 +381,7 @@ 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,
@@ -455,6 +456,9 @@ c        print *,'Finished reading pdb data'
         call contact(.false.,ncont_ref,icont_ref,co)
 
         if (sideadd) then 
+C Following 2 lines for diagnostics; comment out if not needed
+         write (iout,*) "Before sideadd"
+         call intout
          if(me.eq.king.or..not.out1file)
      &    write(iout,*)'Adding sidechains'
          maxsi=1000
@@ -472,6 +476,11 @@ c              call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
           endif
          enddo
         endif  
+C 10/03/12 Adam: Recalculate coordinates with new side chain positions
+        call chainbuild
+C Following 2 lines for diagnostics; comment out if not needed
+        write (iout,*) "After sideadd"
+        call intout
       endif
 
       if (indpdb.eq.0) then
@@ -577,10 +586,13 @@ 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
 
@@ -797,9 +809,6 @@ c            call gen_rand_conf(itmp,*31)
 
       endif 
 C Generate distance constraints, if the PDB structure is to be regularized. 
-      if (nthread.gt.0) then
-        call read_threadbase
-      endif
       call setup_var
       if (me.eq.king .or. .not. out1file)
      & call intout
@@ -1151,6 +1160,9 @@ 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)')