DFA is switched off by default

diff --git a/source/unres/src_CSA/energy_p_new_barrier.F b/source/unres/src_CSA/energy_p_new_barrier.F
index 11bd007..a46c47d 100644 (file)
--- a/source/unres/src_CSA/energy_p_new_barrier.F
+++ b/source/unres/src_CSA/energy_p_new_barrier.F
@@ -125,13 +125,13 @@ C
   107 continue
       
 C     JUYONG for dfa test!
-      call edfad(edfadis)
+      if (wdfa_dist.gt.0) call edfad(edfadis)
 c      print*, 'edfad is finished!', edfadis
-      call edfat(edfator)
+      if (wdfa_tor.gt.0) call edfat(edfator)
 c      print*, 'edfat is finished!', edfator
-      call edfan(edfanei)
+      if (wdfa_nei.gt.0) call edfan(edfanei)
 c      print*, 'edfan is finished!', edfanei
-      call edfab(edfabet)
+      if (wdfa_beta.gt.0) call edfab(edfabet)
 c      print*, 'edfab is finished!', edfabet
 C      stop
 C     JUYONG

diff --git a/source/unres/src_CSA/readrtns_csa.F b/source/unres/src_CSA/readrtns_csa.F
index a00df40..44709ce 100644 (file)
--- a/source/unres/src_CSA/readrtns_csa.F
+++ b/source/unres/src_CSA/readrtns_csa.F
@@ -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)
@@ -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
+     &            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