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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
bd69774
..
efba869
100644
(file)
--- a/
source/wham/src-HCD/energy_p_new.F
+++ b/
source/wham/src-HCD/energy_p_new.F
@@
-159,6
+159,7
@@
c write (iout,*) "Calling multibody_hbond"
call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
endif
#endif
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)
c write (iout,*) "From Esaxs: Esaxs_constr",Esaxs_constr
if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
call e_saxs(Esaxs_constr)
@@
-4609,16
+4610,20
@@
c
enddo
c min_odl=minval(distancek)
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)
& min_odl=distancek(kk)
- enddo
+ enddo
+ endif
c write (iout,* )"min_odl",min_odl
#ifdef DEBUG
write (iout,*) "ij dij",i,j,dij
c write (iout,* )"min_odl",min_odl
#ifdef DEBUG
write (iout,*) "ij dij",i,j,dij