Adam's corrections

[unres.git] / source / wham / src-HCD / energy_p_new.F

diff --git a/source/wham/src-HCD/energy_p_new.F b/source/wham/src-HCD/energy_p_new.F
index 835045b..efba869 100644 (file)
--- a/source/wham/src-HCD/energy_p_new.F
+++ b/source/wham/src-HCD/energy_p_new.F
@@ -20,6 +20,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'COMMON.SHIELD'
       include 'COMMON.CONTROL'
       include 'COMMON.TORCNSTR'
+      include 'COMMON.SAXS'
       double precision fact(6)
 c      write(iout, '(a,i2)')'Calling etotal ipot=',ipot
 c      call flush(iout)
@@ -158,6 +159,7 @@ c         write (iout,*) "Calling multibody_hbond"
          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
       endif
 #endif
+c      write (iout,*) "nsaxs",nsaxs
 c      write (iout,*) "From Esaxs: Esaxs_constr",Esaxs_constr
       if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
         call e_saxs(Esaxs_constr)
@@ -179,12 +181,16 @@ c      write(iout,*) "TEST_ENE1 constr_homology=",constr_homology
 c      write(iout,*) "TEST_ENE1 ehomology_constr=",ehomology_constr
 #ifdef DFA
 C     BARTEK for dfa test!
+      edfadis=0.0d0
       if (wdfa_dist.gt.0) call edfad(edfadis)
 c      write(iout,*)'edfad is finished!', wdfa_dist,edfadis
+      edfator=0.0d0
       if (wdfa_tor.gt.0) call edfat(edfator)
 c      write(iout,*)'edfat is finished!', wdfa_tor,edfator
+      edfanei=0.0d0
       if (wdfa_nei.gt.0) call edfan(edfanei)
 c      write(iout,*)'edfan is finished!', wdfa_nei,edfanei
+      edfabet=0.0d0
       if (wdfa_beta.gt.0) call edfab(edfabet)
 c      write(iout,*)'edfab is finished!', wdfa_beta,edfabet
 #endif
@@ -4604,16 +4610,20 @@ c
          enddo
          
 c         min_odl=minval(distancek)
-         do kk=1,constr_homology
-          if(l_homo(kk,ii)) then 
-            min_odl=distancek(kk)
-            exit
-          endif
-         enddo
-         do kk=1,constr_homology
-          if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl) 
+         if (nexl.gt.0) then
+           min_odl=0.0d0
+         else
+           do kk=1,constr_homology
+            if(l_homo(kk,ii)) then
+              min_odl=distancek(kk)
+              exit
+            endif
+           enddo
+           do kk=1,constr_homology
+            if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl)
      &              min_odl=distancek(kk)
-         enddo
+           enddo
+         endif
 c        write (iout,* )"min_odl",min_odl
 #ifdef DEBUG
          write (iout,*) "ij dij",i,j,dij